USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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 Set 1.1: A 23 GLN : amide:sc= -0.0261 X(o=-0.0028,f=-0.048) USER MOD Set 1.2: A 25 CYS SG : rot 102:sc= 0.0233 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -137:sc= -1.05 (180deg=-1.31) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.494 X(o=-0.49,f=-0.82) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 91:sc= 0.459 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -41:sc= 0.568 USER MOD Single : A 17 THR OG1 : rot 46:sc= -1.92 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.00902 X(o=-0.009,f=0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.593 7.376 13.069 1.00 0.00 N ATOM 2 CA MET A 1 4.964 7.142 11.684 1.00 0.00 C ATOM 3 C MET A 1 4.515 5.753 11.223 1.00 0.00 C ATOM 4 O MET A 1 3.915 5.613 10.159 1.00 0.00 O ATOM 5 CB MET A 1 6.482 7.263 11.535 1.00 0.00 C ATOM 6 CG MET A 1 6.939 8.709 11.737 1.00 0.00 C ATOM 7 SD MET A 1 7.874 8.848 13.251 1.00 0.00 S ATOM 8 CE MET A 1 7.078 10.271 13.978 1.00 0.00 C ATOM 0 H1 MET A 1 4.215 8.340 13.169 1.00 0.00 H new ATOM 0 H2 MET A 1 3.867 6.688 13.355 1.00 0.00 H new ATOM 0 H3 MET A 1 5.431 7.268 13.676 1.00 0.00 H new ATOM 0 HA MET A 1 4.468 7.888 11.063 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.975 6.617 12.262 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.783 6.918 10.546 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.550 9.027 10.892 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.074 9.371 11.772 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.543 10.498 14.937 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.184 11.127 13.312 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.020 10.058 14.129 1.00 0.00 H new ATOM 18 N ASP A 2 4.824 4.763 12.047 1.00 0.00 N ATOM 19 CA ASP A 2 4.460 3.391 11.738 1.00 0.00 C ATOM 20 C ASP A 2 2.942 3.232 11.851 1.00 0.00 C ATOM 21 O ASP A 2 2.354 2.370 11.200 1.00 0.00 O ATOM 22 CB ASP A 2 5.112 2.413 12.718 1.00 0.00 C ATOM 23 CG ASP A 2 4.761 0.941 12.492 1.00 0.00 C ATOM 24 OD1 ASP A 2 4.957 0.480 11.347 1.00 0.00 O ATOM 25 OD2 ASP A 2 4.305 0.310 13.470 1.00 0.00 O ATOM 0 H ASP A 2 5.323 4.884 12.929 1.00 0.00 H new ATOM 0 HA ASP A 2 4.804 3.171 10.727 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.194 2.527 12.655 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.821 2.689 13.731 1.00 0.00 H new ATOM 30 N LYS A 3 2.351 4.078 12.682 1.00 0.00 N ATOM 31 CA LYS A 3 0.914 4.043 12.889 1.00 0.00 C ATOM 32 C LYS A 3 0.218 4.749 11.724 1.00 0.00 C ATOM 33 O LYS A 3 -0.873 4.352 11.315 1.00 0.00 O ATOM 34 CB LYS A 3 0.555 4.620 14.260 1.00 0.00 C ATOM 35 CG LYS A 3 0.909 6.107 14.338 1.00 0.00 C ATOM 36 CD LYS A 3 1.682 6.420 15.621 1.00 0.00 C ATOM 37 CE LYS A 3 2.311 7.813 15.556 1.00 0.00 C ATOM 38 NZ LYS A 3 2.582 8.323 16.918 1.00 0.00 N ATOM 0 H LYS A 3 2.842 4.792 13.220 1.00 0.00 H new ATOM 0 HA LYS A 3 0.556 3.013 12.899 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.510 4.486 14.448 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.087 4.074 15.039 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.507 6.388 13.471 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.002 6.704 14.304 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.011 6.360 16.478 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.460 5.672 15.772 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.239 7.773 14.985 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.643 8.496 15.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.009 9.269 16.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.691 8.379 17.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.237 7.679 17.406 1.00 0.00 H new ATOM 52 N VAL A 4 0.877 5.783 11.221 1.00 0.00 N ATOM 53 CA VAL A 4 0.335 6.547 10.111 1.00 0.00 C ATOM 54 C VAL A 4 0.590 5.792 8.805 1.00 0.00 C ATOM 55 O VAL A 4 -0.199 5.887 7.865 1.00 0.00 O ATOM 56 CB VAL A 4 0.925 7.959 10.110 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.364 8.787 8.953 1.00 0.00 C ATOM 58 CG2 VAL A 4 0.683 8.655 11.451 1.00 0.00 C ATOM 0 H VAL A 4 1.781 6.109 11.562 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.744 6.660 10.216 1.00 0.00 H new ATOM 0 HB VAL A 4 2.002 7.872 9.967 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.800 9.786 8.976 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.611 8.305 8.007 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.719 8.861 9.050 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.112 9.657 11.424 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.389 8.724 11.637 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.153 8.081 12.249 1.00 0.00 H new ATOM 68 N GLN A 5 1.693 5.060 8.787 1.00 0.00 N ATOM 69 CA GLN A 5 2.062 4.289 7.612 1.00 0.00 C ATOM 70 C GLN A 5 1.257 2.989 7.556 1.00 0.00 C ATOM 71 O GLN A 5 1.201 2.334 6.517 1.00 0.00 O ATOM 72 CB GLN A 5 3.565 4.005 7.592 1.00 0.00 C ATOM 73 CG GLN A 5 4.313 5.066 6.782 1.00 0.00 C ATOM 74 CD GLN A 5 5.339 5.796 7.652 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.127 5.196 8.364 1.00 0.00 O ATOM 76 NE2 GLN A 5 5.285 7.121 7.554 1.00 0.00 N ATOM 0 H GLN A 5 2.344 4.984 9.568 1.00 0.00 H new ATOM 0 HA GLN A 5 1.826 4.878 6.726 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.948 3.984 8.612 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.747 3.020 7.163 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.816 4.596 5.937 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.602 5.783 6.371 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.600 7.559 6.938 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.929 7.699 8.095 1.00 0.00 H new ATOM 85 N TYR A 6 0.654 2.655 8.687 1.00 0.00 N ATOM 86 CA TYR A 6 -0.146 1.445 8.780 1.00 0.00 C ATOM 87 C TYR A 6 -1.519 1.645 8.137 1.00 0.00 C ATOM 88 O TYR A 6 -2.080 0.714 7.561 1.00 0.00 O ATOM 89 CB TYR A 6 -0.330 1.175 10.275 1.00 0.00 C ATOM 90 CG TYR A 6 -1.199 -0.045 10.584 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.575 0.057 10.535 1.00 0.00 C ATOM 92 CD2 TYR A 6 -0.608 -1.248 10.912 1.00 0.00 C ATOM 93 CE1 TYR A 6 -3.393 -1.092 10.826 1.00 0.00 C ATOM 94 CE2 TYR A 6 -1.426 -2.397 11.204 1.00 0.00 C ATOM 95 CZ TYR A 6 -2.778 -2.262 11.146 1.00 0.00 C ATOM 96 OH TYR A 6 -3.551 -3.347 11.421 1.00 0.00 O ATOM 0 H TYR A 6 0.703 3.201 9.547 1.00 0.00 H new ATOM 0 HA TYR A 6 0.344 0.620 8.264 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.650 1.036 10.732 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.777 2.054 10.740 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.038 0.998 10.278 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.468 -1.328 10.950 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.470 -1.026 10.791 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.976 -3.344 11.463 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.977 -4.113 11.632 1.00 0.00 H new ATOM 106 N LEU A 7 -2.021 2.865 8.256 1.00 0.00 N ATOM 107 CA LEU A 7 -3.319 3.199 7.694 1.00 0.00 C ATOM 108 C LEU A 7 -3.171 3.440 6.190 1.00 0.00 C ATOM 109 O LEU A 7 -4.047 3.070 5.409 1.00 0.00 O ATOM 110 CB LEU A 7 -3.943 4.375 8.447 1.00 0.00 C ATOM 111 CG LEU A 7 -5.448 4.574 8.253 1.00 0.00 C ATOM 112 CD1 LEU A 7 -6.196 4.420 9.578 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.741 5.916 7.581 1.00 0.00 C ATOM 0 H LEU A 7 -1.552 3.635 8.734 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.013 2.368 7.818 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.748 4.243 9.511 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.433 5.288 8.140 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.813 3.794 7.585 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.263 4.566 9.412 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.024 3.421 9.979 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.834 5.163 10.289 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.817 6.032 7.455 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.359 6.725 8.203 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.256 5.948 6.605 1.00 0.00 H new ATOM 125 N THR A 8 -2.057 4.059 5.829 1.00 0.00 N ATOM 126 CA THR A 8 -1.783 4.354 4.433 1.00 0.00 C ATOM 127 C THR A 8 -1.251 3.109 3.719 1.00 0.00 C ATOM 128 O THR A 8 -0.895 3.168 2.543 1.00 0.00 O ATOM 129 CB THR A 8 -0.821 5.542 4.381 1.00 0.00 C ATOM 130 OG1 THR A 8 -1.434 6.522 5.213 1.00 0.00 O ATOM 131 CG2 THR A 8 -0.778 6.200 3.000 1.00 0.00 C ATOM 0 H THR A 8 -1.333 4.365 6.479 1.00 0.00 H new ATOM 0 HA THR A 8 -2.693 4.631 3.901 1.00 0.00 H new ATOM 0 HB THR A 8 0.180 5.211 4.657 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.109 6.421 6.132 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.080 7.037 3.017 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.451 5.470 2.259 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.772 6.562 2.738 1.00 0.00 H new ATOM 139 N ARG A 9 -1.213 2.012 4.461 1.00 0.00 N ATOM 140 CA ARG A 9 -0.731 0.755 3.914 1.00 0.00 C ATOM 141 C ARG A 9 -1.744 0.185 2.919 1.00 0.00 C ATOM 142 O ARG A 9 -1.374 -0.544 2.001 1.00 0.00 O ATOM 143 CB ARG A 9 -0.483 -0.269 5.023 1.00 0.00 C ATOM 144 CG ARG A 9 -1.799 -0.879 5.510 1.00 0.00 C ATOM 145 CD ARG A 9 -2.226 -2.046 4.617 1.00 0.00 C ATOM 146 NE ARG A 9 -2.815 -3.124 5.442 1.00 0.00 N ATOM 147 CZ ARG A 9 -2.102 -3.951 6.219 1.00 0.00 C ATOM 148 NH1 ARG A 9 -0.769 -3.828 6.282 1.00 0.00 N ATOM 149 NH2 ARG A 9 -2.722 -4.901 6.932 1.00 0.00 N ATOM 0 H ARG A 9 -1.508 1.968 5.436 1.00 0.00 H new ATOM 0 HA ARG A 9 0.211 0.955 3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.173 -1.058 4.655 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.031 0.210 5.857 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.685 -1.225 6.537 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.578 -0.116 5.515 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.951 -1.704 3.879 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.366 -2.427 4.066 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.827 -3.245 5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.297 -3.105 5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.226 -4.457 6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.737 -4.995 6.883 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.179 -5.531 7.523 1.00 0.00 H new ATOM 163 N SER A 10 -3.002 0.540 3.136 1.00 0.00 N ATOM 164 CA SER A 10 -4.071 0.073 2.271 1.00 0.00 C ATOM 165 C SER A 10 -3.947 0.719 0.890 1.00 0.00 C ATOM 166 O SER A 10 -4.139 0.057 -0.129 1.00 0.00 O ATOM 167 CB SER A 10 -5.443 0.376 2.877 1.00 0.00 C ATOM 168 OG SER A 10 -6.393 -0.645 2.586 1.00 0.00 O ATOM 0 H SER A 10 -3.305 1.146 3.899 1.00 0.00 H new ATOM 0 HA SER A 10 -3.980 -1.008 2.169 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.346 0.484 3.957 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.806 1.329 2.493 1.00 0.00 H new ATOM 0 HG SER A 10 -7.255 -0.415 2.992 1.00 0.00 H new ATOM 174 N ALA A 11 -3.626 2.005 0.900 1.00 0.00 N ATOM 175 CA ALA A 11 -3.473 2.748 -0.339 1.00 0.00 C ATOM 176 C ALA A 11 -2.262 2.212 -1.105 1.00 0.00 C ATOM 177 O ALA A 11 -2.309 2.068 -2.325 1.00 0.00 O ATOM 178 CB ALA A 11 -3.352 4.241 -0.027 1.00 0.00 C ATOM 0 H ALA A 11 -3.468 2.551 1.747 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.348 2.618 -0.975 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.237 4.799 -0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.250 4.579 0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.482 4.411 0.608 1.00 0.00 H new ATOM 184 N ILE A 12 -1.206 1.930 -0.356 1.00 0.00 N ATOM 185 CA ILE A 12 0.015 1.413 -0.948 1.00 0.00 C ATOM 186 C ILE A 12 -0.190 -0.054 -1.331 1.00 0.00 C ATOM 187 O ILE A 12 0.251 -0.490 -2.393 1.00 0.00 O ATOM 188 CB ILE A 12 1.204 1.644 -0.014 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.377 3.133 0.296 1.00 0.00 C ATOM 190 CG2 ILE A 12 2.481 1.026 -0.587 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.409 3.346 1.405 1.00 0.00 C ATOM 0 H ILE A 12 -1.171 2.050 0.656 1.00 0.00 H new ATOM 0 HA ILE A 12 0.251 1.953 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 12 0.999 1.140 0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.691 3.661 -0.604 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.420 3.559 0.598 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.311 1.205 0.097 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.341 -0.047 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.703 1.480 -1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.513 4.412 1.606 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.080 2.837 2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.371 2.941 1.090 1.00 0.00 H new ATOM 203 N ARG A 13 -0.859 -0.776 -0.443 1.00 0.00 N ATOM 204 CA ARG A 13 -1.128 -2.185 -0.674 1.00 0.00 C ATOM 205 C ARG A 13 -2.036 -2.359 -1.894 1.00 0.00 C ATOM 206 O ARG A 13 -1.845 -3.279 -2.688 1.00 0.00 O ATOM 207 CB ARG A 13 -1.795 -2.826 0.545 1.00 0.00 C ATOM 208 CG ARG A 13 -2.099 -4.303 0.290 1.00 0.00 C ATOM 209 CD ARG A 13 -1.152 -5.203 1.087 1.00 0.00 C ATOM 210 NE ARG A 13 -0.104 -5.750 0.197 1.00 0.00 N ATOM 211 CZ ARG A 13 1.038 -5.114 -0.098 1.00 0.00 C ATOM 212 NH1 ARG A 13 1.285 -3.905 0.424 1.00 0.00 N ATOM 213 NH2 ARG A 13 1.932 -5.686 -0.916 1.00 0.00 N ATOM 0 H ARG A 13 -1.222 -0.411 0.437 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.173 -2.680 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.143 -2.730 1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.718 -2.296 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.131 -4.519 0.567 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.003 -4.519 -0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.693 -4.635 1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.712 -6.018 1.546 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.261 -6.669 -0.218 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.604 -3.469 1.046 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.154 -3.421 0.200 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.743 -6.606 -1.314 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.801 -5.202 -1.140 1.00 0.00 H new ATOM 227 N ARG A 14 -3.004 -1.461 -2.004 1.00 0.00 N ATOM 228 CA ARG A 14 -3.942 -1.504 -3.113 1.00 0.00 C ATOM 229 C ARG A 14 -3.295 -0.933 -4.377 1.00 0.00 C ATOM 230 O ARG A 14 -3.562 -1.403 -5.482 1.00 0.00 O ATOM 231 CB ARG A 14 -5.209 -0.709 -2.793 1.00 0.00 C ATOM 232 CG ARG A 14 -6.146 -1.513 -1.889 1.00 0.00 C ATOM 233 CD ARG A 14 -7.610 -1.275 -2.267 1.00 0.00 C ATOM 234 NE ARG A 14 -8.472 -2.286 -1.615 1.00 0.00 N ATOM 235 CZ ARG A 14 -8.819 -2.255 -0.321 1.00 0.00 C ATOM 236 NH1 ARG A 14 -8.381 -1.264 0.467 1.00 0.00 N ATOM 237 NH2 ARG A 14 -9.605 -3.215 0.185 1.00 0.00 N ATOM 0 H ARG A 14 -3.159 -0.699 -1.343 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.213 -2.547 -3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.941 0.228 -2.304 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.724 -0.450 -3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.914 -2.575 -1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.985 -1.230 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.915 -0.274 -1.962 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.728 -1.328 -3.349 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.824 -3.054 -2.186 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.783 -0.533 0.082 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.645 -1.241 1.452 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.939 -3.969 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.869 -3.191 1.170 1.00 0.00 H new ATOM 251 N ALA A 15 -2.458 0.073 -4.172 1.00 0.00 N ATOM 252 CA ALA A 15 -1.772 0.713 -5.281 1.00 0.00 C ATOM 253 C ALA A 15 -0.601 -0.165 -5.726 1.00 0.00 C ATOM 254 O ALA A 15 -0.104 -0.025 -6.843 1.00 0.00 O ATOM 255 CB ALA A 15 -1.323 2.115 -4.864 1.00 0.00 C ATOM 0 H ALA A 15 -2.239 0.461 -3.254 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.443 0.825 -6.133 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.808 2.595 -5.696 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.194 2.708 -4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.646 2.042 -4.013 1.00 0.00 H new ATOM 261 N SER A 16 -0.194 -1.052 -4.830 1.00 0.00 N ATOM 262 CA SER A 16 0.910 -1.953 -5.116 1.00 0.00 C ATOM 263 C SER A 16 0.371 -3.316 -5.556 1.00 0.00 C ATOM 264 O SER A 16 1.117 -4.292 -5.617 1.00 0.00 O ATOM 265 CB SER A 16 1.822 -2.111 -3.899 1.00 0.00 C ATOM 266 OG SER A 16 3.005 -2.842 -4.209 1.00 0.00 O ATOM 0 H SER A 16 -0.609 -1.166 -3.905 1.00 0.00 H new ATOM 0 HA SER A 16 1.501 -1.524 -5.925 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.094 -1.126 -3.519 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.279 -2.621 -3.103 1.00 0.00 H new ATOM 0 HG SER A 16 2.781 -3.594 -4.796 1.00 0.00 H new ATOM 272 N THR A 17 -0.921 -3.339 -5.851 1.00 0.00 N ATOM 273 CA THR A 17 -1.568 -4.566 -6.283 1.00 0.00 C ATOM 274 C THR A 17 -2.200 -4.378 -7.663 1.00 0.00 C ATOM 275 O THR A 17 -3.291 -3.822 -7.780 1.00 0.00 O ATOM 276 CB THR A 17 -2.573 -4.976 -5.205 1.00 0.00 C ATOM 277 OG1 THR A 17 -3.130 -3.741 -4.762 1.00 0.00 O ATOM 278 CG2 THR A 17 -1.895 -5.547 -3.958 1.00 0.00 C ATOM 0 H THR A 17 -1.537 -2.527 -5.799 1.00 0.00 H new ATOM 0 HA THR A 17 -0.846 -5.374 -6.398 1.00 0.00 H new ATOM 0 HB THR A 17 -3.262 -5.715 -5.614 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.360 -3.189 -5.538 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.654 -5.822 -3.225 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.317 -6.430 -4.230 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.231 -4.797 -3.529 1.00 0.00 H new ATOM 286 N ILE A 18 -1.487 -4.852 -8.675 1.00 0.00 N ATOM 287 CA ILE A 18 -1.965 -4.743 -10.043 1.00 0.00 C ATOM 288 C ILE A 18 -1.774 -6.085 -10.753 1.00 0.00 C ATOM 289 O ILE A 18 -1.447 -6.122 -11.939 1.00 0.00 O ATOM 290 CB ILE A 18 -1.290 -3.569 -10.754 1.00 0.00 C ATOM 291 CG1 ILE A 18 -1.090 -2.391 -9.799 1.00 0.00 C ATOM 292 CG2 ILE A 18 -2.070 -3.165 -12.007 1.00 0.00 C ATOM 293 CD1 ILE A 18 -2.434 -1.839 -9.320 1.00 0.00 C ATOM 0 H ILE A 18 -0.582 -5.312 -8.575 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.032 -4.523 -10.058 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.301 -3.890 -11.080 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.497 -2.710 -8.942 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.527 -1.603 -10.300 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.569 -2.328 -12.494 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.117 -4.010 -12.695 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.081 -2.869 -11.727 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.263 -1.002 -8.642 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -3.014 -1.499 -10.178 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.984 -2.622 -8.798 1.00 0.00 H new ATOM 305 N GLU A 19 -1.986 -7.153 -9.999 1.00 0.00 N ATOM 306 CA GLU A 19 -1.842 -8.493 -10.542 1.00 0.00 C ATOM 307 C GLU A 19 -2.613 -9.499 -9.685 1.00 0.00 C ATOM 308 O GLU A 19 -3.509 -10.182 -10.179 1.00 0.00 O ATOM 309 CB GLU A 19 -0.366 -8.884 -10.653 1.00 0.00 C ATOM 310 CG GLU A 19 -0.212 -10.275 -11.270 1.00 0.00 C ATOM 311 CD GLU A 19 1.167 -10.440 -11.912 1.00 0.00 C ATOM 312 OE1 GLU A 19 1.604 -9.474 -12.573 1.00 0.00 O ATOM 313 OE2 GLU A 19 1.752 -11.529 -11.728 1.00 0.00 O ATOM 0 H GLU A 19 -2.256 -7.118 -9.016 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.263 -8.504 -11.547 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.163 -8.151 -11.263 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.093 -8.868 -9.665 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.353 -11.035 -10.502 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.987 -10.432 -12.020 1.00 0.00 H new ATOM 320 N MET A 20 -2.235 -9.559 -8.417 1.00 0.00 N ATOM 321 CA MET A 20 -2.880 -10.471 -7.487 1.00 0.00 C ATOM 322 C MET A 20 -2.993 -9.845 -6.095 1.00 0.00 C ATOM 323 O MET A 20 -2.073 -9.952 -5.285 1.00 0.00 O ATOM 324 CB MET A 20 -2.072 -11.767 -7.399 1.00 0.00 C ATOM 325 CG MET A 20 -2.984 -12.990 -7.518 1.00 0.00 C ATOM 326 SD MET A 20 -3.173 -13.446 -9.233 1.00 0.00 S ATOM 327 CE MET A 20 -3.230 -15.223 -9.077 1.00 0.00 C ATOM 0 H MET A 20 -1.491 -8.991 -8.011 1.00 0.00 H new ATOM 0 HA MET A 20 -3.885 -10.683 -7.853 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.324 -11.788 -8.192 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.534 -11.801 -6.452 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.563 -13.824 -6.956 1.00 0.00 H new ATOM 0 HG3 MET A 20 -3.959 -12.771 -7.082 1.00 0.00 H new ATOM 0 HE1 MET A 20 -3.346 -15.671 -10.064 1.00 0.00 H new ATOM 0 HE2 MET A 20 -2.305 -15.578 -8.624 1.00 0.00 H new ATOM 0 HE3 MET A 20 -4.074 -15.506 -8.448 1.00 0.00 H new ATOM 337 N PRO A 21 -4.159 -9.188 -5.854 1.00 0.00 N ATOM 338 CA PRO A 21 -4.405 -8.544 -4.574 1.00 0.00 C ATOM 339 C PRO A 21 -4.723 -9.579 -3.493 1.00 0.00 C ATOM 340 O PRO A 21 -5.890 -9.855 -3.218 1.00 0.00 O ATOM 341 CB PRO A 21 -5.552 -7.582 -4.832 1.00 0.00 C ATOM 342 CG PRO A 21 -6.212 -8.053 -6.118 1.00 0.00 C ATOM 343 CD PRO A 21 -5.271 -9.040 -6.789 1.00 0.00 C ATOM 0 HA PRO A 21 -3.533 -8.010 -4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.261 -7.589 -4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.189 -6.559 -4.932 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.171 -8.525 -5.904 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.412 -7.208 -6.777 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -5.764 -9.995 -6.972 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.929 -8.667 -7.755 1.00 0.00 H new ATOM 351 N GLN A 22 -3.665 -10.121 -2.908 1.00 0.00 N ATOM 352 CA GLN A 22 -3.818 -11.119 -1.863 1.00 0.00 C ATOM 353 C GLN A 22 -2.526 -11.239 -1.052 1.00 0.00 C ATOM 354 O GLN A 22 -1.558 -11.849 -1.505 1.00 0.00 O ATOM 355 CB GLN A 22 -4.224 -12.472 -2.451 1.00 0.00 C ATOM 356 CG GLN A 22 -3.294 -12.872 -3.598 1.00 0.00 C ATOM 357 CD GLN A 22 -2.799 -14.310 -3.426 1.00 0.00 C ATOM 358 OE1 GLN A 22 -2.133 -14.653 -2.463 1.00 0.00 O ATOM 359 NE2 GLN A 22 -3.159 -15.128 -4.411 1.00 0.00 N ATOM 0 H GLN A 22 -2.699 -9.888 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.616 -10.797 -1.194 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.196 -13.234 -1.672 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.251 -12.422 -2.811 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.820 -12.776 -4.548 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.443 -12.192 -3.635 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.717 -14.775 -5.188 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.877 -16.108 -4.389 1.00 0.00 H new ATOM 368 N GLN A 23 -2.552 -10.649 0.134 1.00 0.00 N ATOM 369 CA GLN A 23 -1.395 -10.682 1.013 1.00 0.00 C ATOM 370 C GLN A 23 -1.776 -10.190 2.410 1.00 0.00 C ATOM 371 O GLN A 23 -2.106 -9.019 2.592 1.00 0.00 O ATOM 372 CB GLN A 23 -0.244 -9.856 0.435 1.00 0.00 C ATOM 373 CG GLN A 23 1.001 -9.958 1.319 1.00 0.00 C ATOM 374 CD GLN A 23 1.686 -11.315 1.147 1.00 0.00 C ATOM 375 OE1 GLN A 23 1.679 -12.159 2.028 1.00 0.00 O ATOM 376 NE2 GLN A 23 2.276 -11.478 -0.034 1.00 0.00 N ATOM 0 H GLN A 23 -3.356 -10.145 0.507 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.053 -11.714 1.094 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.010 -10.205 -0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.548 -8.813 0.348 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.698 -9.160 1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.722 -9.817 2.363 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.244 -10.731 -0.727 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.760 -12.350 -0.246 1.00 0.00 H new ATOM 385 N ALA A 24 -1.717 -11.110 3.363 1.00 0.00 N ATOM 386 CA ALA A 24 -2.051 -10.784 4.739 1.00 0.00 C ATOM 387 C ALA A 24 -0.763 -10.541 5.528 1.00 0.00 C ATOM 388 O ALA A 24 -0.428 -11.310 6.427 1.00 0.00 O ATOM 389 CB ALA A 24 -2.899 -11.908 5.338 1.00 0.00 C ATOM 0 H ALA A 24 -1.443 -12.080 3.209 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.643 -9.870 4.784 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.150 -11.664 6.370 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.815 -12.021 4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.337 -12.841 5.312 1.00 0.00 H new ATOM 395 N CYS A 25 -0.077 -9.468 5.163 1.00 0.00 N ATOM 396 CA CYS A 25 1.166 -9.114 5.826 1.00 0.00 C ATOM 397 C CYS A 25 1.004 -7.722 6.441 1.00 0.00 C ATOM 398 O CYS A 25 0.800 -7.592 7.647 1.00 0.00 O ATOM 399 CB CYS A 25 2.357 -9.178 4.867 1.00 0.00 C ATOM 400 SG CYS A 25 3.159 -10.819 4.975 1.00 0.00 S ATOM 0 H CYS A 25 -0.359 -8.832 4.417 1.00 0.00 H new ATOM 0 HA CYS A 25 1.378 -9.836 6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.023 -8.994 3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.075 -8.396 5.113 1.00 0.00 H new ATOM 0 HG CYS A 25 2.794 -11.548 3.962 1.00 0.00 H new TER 406 CYS A 25