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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= -0.832 (180deg=-0.934) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 100:sc= 1.25 USER MOD Single : A 10 SER OG : rot 82:sc= 0.00331 USER MOD Single : A 16 SER OG : rot -39:sc= 0.136 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.019 8.009 13.944 1.00 0.00 N ATOM 2 CA MET A 1 3.468 7.800 12.578 1.00 0.00 C ATOM 3 C MET A 1 3.343 6.329 12.178 1.00 0.00 C ATOM 4 O MET A 1 3.262 6.008 10.993 1.00 0.00 O ATOM 5 CB MET A 1 4.927 8.243 12.447 1.00 0.00 C ATOM 6 CG MET A 1 5.823 7.472 13.418 1.00 0.00 C ATOM 7 SD MET A 1 7.170 6.707 12.531 1.00 0.00 S ATOM 8 CE MET A 1 8.230 6.265 13.897 1.00 0.00 C ATOM 0 H1 MET A 1 3.034 9.026 14.163 1.00 0.00 H new ATOM 0 H2 MET A 1 2.050 7.646 14.050 1.00 0.00 H new ATOM 0 H3 MET A 1 3.651 7.505 14.598 1.00 0.00 H new ATOM 0 HA MET A 1 2.838 8.392 11.914 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.269 8.082 11.425 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.005 9.312 12.645 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.215 8.148 14.178 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.240 6.711 13.937 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.126 5.773 13.518 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.514 7.165 14.443 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.699 5.587 14.565 1.00 0.00 H new ATOM 18 N ASP A 2 3.333 5.473 13.190 1.00 0.00 N ATOM 19 CA ASP A 2 3.219 4.043 12.959 1.00 0.00 C ATOM 20 C ASP A 2 1.808 3.721 12.462 1.00 0.00 C ATOM 21 O ASP A 2 1.608 2.745 11.741 1.00 0.00 O ATOM 22 CB ASP A 2 3.457 3.256 14.249 1.00 0.00 C ATOM 23 CG ASP A 2 4.915 2.881 14.519 1.00 0.00 C ATOM 24 OD1 ASP A 2 5.632 2.637 13.524 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.281 2.846 15.714 1.00 0.00 O ATOM 0 H ASP A 2 3.402 5.743 14.171 1.00 0.00 H new ATOM 0 HA ASP A 2 3.969 3.760 12.220 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.088 3.844 15.089 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.863 2.343 14.214 1.00 0.00 H new ATOM 30 N LYS A 3 0.867 4.561 12.867 1.00 0.00 N ATOM 31 CA LYS A 3 -0.519 4.378 12.472 1.00 0.00 C ATOM 32 C LYS A 3 -0.714 4.910 11.051 1.00 0.00 C ATOM 33 O LYS A 3 -1.506 4.365 10.283 1.00 0.00 O ATOM 34 CB LYS A 3 -1.458 5.013 13.500 1.00 0.00 C ATOM 35 CG LYS A 3 -1.252 6.527 13.570 1.00 0.00 C ATOM 36 CD LYS A 3 -2.449 7.271 12.975 1.00 0.00 C ATOM 37 CE LYS A 3 -3.532 7.500 14.032 1.00 0.00 C ATOM 38 NZ LYS A 3 -4.637 8.311 13.473 1.00 0.00 N ATOM 0 H LYS A 3 1.037 5.370 13.465 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.773 3.318 12.454 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.493 4.795 13.236 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.280 4.573 14.481 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.109 6.831 14.607 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.345 6.800 13.030 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.122 8.229 12.571 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.862 6.698 12.144 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.917 6.542 14.381 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.103 8.006 14.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.364 8.457 14.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.268 9.232 13.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.056 7.814 12.662 1.00 0.00 H new ATOM 52 N VAL A 4 0.021 5.969 10.743 1.00 0.00 N ATOM 53 CA VAL A 4 -0.061 6.581 9.428 1.00 0.00 C ATOM 54 C VAL A 4 0.772 5.765 8.438 1.00 0.00 C ATOM 55 O VAL A 4 0.436 5.683 7.257 1.00 0.00 O ATOM 56 CB VAL A 4 0.369 8.047 9.505 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.403 8.682 8.114 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.543 8.837 10.446 1.00 0.00 C ATOM 0 H VAL A 4 0.676 6.419 11.382 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.090 6.577 9.068 1.00 0.00 H new ATOM 0 HB VAL A 4 1.379 8.079 9.913 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.712 9.724 8.197 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.111 8.143 7.485 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.590 8.632 7.667 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.216 9.876 10.483 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.569 8.793 10.081 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.495 8.406 11.446 1.00 0.00 H new ATOM 68 N GLN A 5 1.844 5.182 8.955 1.00 0.00 N ATOM 69 CA GLN A 5 2.728 4.375 8.131 1.00 0.00 C ATOM 70 C GLN A 5 2.117 2.992 7.893 1.00 0.00 C ATOM 71 O GLN A 5 2.518 2.283 6.971 1.00 0.00 O ATOM 72 CB GLN A 5 4.115 4.260 8.765 1.00 0.00 C ATOM 73 CG GLN A 5 5.011 5.425 8.340 1.00 0.00 C ATOM 74 CD GLN A 5 6.011 4.986 7.268 1.00 0.00 C ATOM 75 OE1 GLN A 5 5.749 5.042 6.078 1.00 0.00 O ATOM 76 NE2 GLN A 5 7.167 4.546 7.755 1.00 0.00 N ATOM 0 H GLN A 5 2.120 5.253 9.934 1.00 0.00 H new ATOM 0 HA GLN A 5 2.845 4.869 7.167 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.022 4.245 9.851 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.576 3.317 8.472 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.397 6.240 7.957 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.548 5.811 9.207 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.321 4.526 8.763 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.900 4.229 7.121 1.00 0.00 H new ATOM 85 N TYR A 6 1.158 2.651 8.741 1.00 0.00 N ATOM 86 CA TYR A 6 0.488 1.366 8.634 1.00 0.00 C ATOM 87 C TYR A 6 -0.560 1.384 7.520 1.00 0.00 C ATOM 88 O TYR A 6 -0.664 0.435 6.745 1.00 0.00 O ATOM 89 CB TYR A 6 -0.214 1.144 9.975 1.00 0.00 C ATOM 90 CG TYR A 6 -1.373 0.147 9.914 1.00 0.00 C ATOM 91 CD1 TYR A 6 -1.143 -1.155 9.519 1.00 0.00 C ATOM 92 CD2 TYR A 6 -2.649 0.550 10.252 1.00 0.00 C ATOM 93 CE1 TYR A 6 -2.234 -2.093 9.461 1.00 0.00 C ATOM 94 CE2 TYR A 6 -3.740 -0.388 10.194 1.00 0.00 C ATOM 95 CZ TYR A 6 -3.478 -1.664 9.801 1.00 0.00 C ATOM 96 OH TYR A 6 -4.508 -2.550 9.746 1.00 0.00 O ATOM 0 H TYR A 6 0.829 3.242 9.505 1.00 0.00 H new ATOM 0 HA TYR A 6 1.204 0.578 8.401 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.517 0.791 10.702 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.590 2.100 10.339 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.145 -1.470 9.253 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.829 1.569 10.560 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.067 -3.115 9.154 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.743 -0.086 10.456 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.338 -2.104 10.017 1.00 0.00 H new ATOM 106 N LEU A 7 -1.310 2.475 7.475 1.00 0.00 N ATOM 107 CA LEU A 7 -2.347 2.630 6.469 1.00 0.00 C ATOM 108 C LEU A 7 -1.696 2.890 5.109 1.00 0.00 C ATOM 109 O LEU A 7 -2.152 2.375 4.089 1.00 0.00 O ATOM 110 CB LEU A 7 -3.345 3.710 6.889 1.00 0.00 C ATOM 111 CG LEU A 7 -4.188 3.398 8.128 1.00 0.00 C ATOM 112 CD1 LEU A 7 -4.393 4.651 8.981 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.517 2.747 7.738 1.00 0.00 C ATOM 0 H LEU A 7 -1.220 3.261 8.119 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.927 1.712 6.376 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.796 4.634 7.071 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.019 3.899 6.053 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.644 2.678 8.739 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.995 4.402 9.855 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.425 5.033 9.304 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.905 5.412 8.392 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.096 2.536 8.637 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.079 3.424 7.095 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.324 1.817 7.204 1.00 0.00 H new ATOM 125 N THR A 8 -0.640 3.690 5.137 1.00 0.00 N ATOM 126 CA THR A 8 0.079 4.025 3.919 1.00 0.00 C ATOM 127 C THR A 8 0.460 2.754 3.158 1.00 0.00 C ATOM 128 O THR A 8 0.391 2.716 1.931 1.00 0.00 O ATOM 129 CB THR A 8 1.282 4.888 4.303 1.00 0.00 C ATOM 130 OG1 THR A 8 0.710 6.147 4.649 1.00 0.00 O ATOM 131 CG2 THR A 8 2.181 5.204 3.105 1.00 0.00 C ATOM 0 H THR A 8 -0.265 4.116 5.984 1.00 0.00 H new ATOM 0 HA THR A 8 -0.546 4.600 3.235 1.00 0.00 H new ATOM 0 HB THR A 8 1.865 4.378 5.070 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.646 6.220 5.624 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.020 5.819 3.432 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.557 4.275 2.677 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.607 5.744 2.352 1.00 0.00 H new ATOM 139 N ARG A 9 0.855 1.743 3.919 1.00 0.00 N ATOM 140 CA ARG A 9 1.247 0.473 3.332 1.00 0.00 C ATOM 141 C ARG A 9 0.015 -0.287 2.839 1.00 0.00 C ATOM 142 O ARG A 9 0.052 -0.920 1.784 1.00 0.00 O ATOM 143 CB ARG A 9 2.001 -0.392 4.344 1.00 0.00 C ATOM 144 CG ARG A 9 3.436 -0.654 3.880 1.00 0.00 C ATOM 145 CD ARG A 9 4.399 -0.685 5.068 1.00 0.00 C ATOM 146 NE ARG A 9 5.794 -0.551 4.592 1.00 0.00 N ATOM 147 CZ ARG A 9 6.525 -1.567 4.114 1.00 0.00 C ATOM 148 NH1 ARG A 9 5.999 -2.797 4.044 1.00 0.00 N ATOM 149 NH2 ARG A 9 7.783 -1.353 3.704 1.00 0.00 N ATOM 0 H ARG A 9 0.912 1.778 4.937 1.00 0.00 H new ATOM 0 HA ARG A 9 1.907 0.686 2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.014 0.105 5.314 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.479 -1.340 4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.482 -1.603 3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.743 0.122 3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.163 0.124 5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.282 -1.619 5.618 1.00 0.00 H new ATOM 0 HE ARG A 9 6.226 0.372 4.630 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.041 -2.961 4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.556 -3.570 3.680 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.184 -0.417 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.339 -2.127 3.340 1.00 0.00 H new ATOM 163 N SER A 10 -1.048 -0.201 3.625 1.00 0.00 N ATOM 164 CA SER A 10 -2.290 -0.873 3.282 1.00 0.00 C ATOM 165 C SER A 10 -3.048 -0.065 2.227 1.00 0.00 C ATOM 166 O SER A 10 -4.138 -0.452 1.808 1.00 0.00 O ATOM 167 CB SER A 10 -3.164 -1.082 4.520 1.00 0.00 C ATOM 168 OG SER A 10 -2.549 -1.951 5.467 1.00 0.00 O ATOM 0 H SER A 10 -1.075 0.324 4.499 1.00 0.00 H new ATOM 0 HA SER A 10 -2.046 -1.854 2.873 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.365 -0.119 4.989 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.126 -1.497 4.219 1.00 0.00 H new ATOM 0 HG SER A 10 -1.903 -1.446 6.003 1.00 0.00 H new ATOM 174 N ALA A 11 -2.441 1.043 1.827 1.00 0.00 N ATOM 175 CA ALA A 11 -3.046 1.909 0.829 1.00 0.00 C ATOM 176 C ALA A 11 -2.250 1.811 -0.474 1.00 0.00 C ATOM 177 O ALA A 11 -2.822 1.875 -1.561 1.00 0.00 O ATOM 178 CB ALA A 11 -3.110 3.340 1.366 1.00 0.00 C ATOM 0 H ALA A 11 -1.537 1.361 2.176 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.068 1.594 0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.564 3.990 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.710 3.361 2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.102 3.691 1.588 1.00 0.00 H new ATOM 184 N ILE A 12 -0.943 1.656 -0.322 1.00 0.00 N ATOM 185 CA ILE A 12 -0.063 1.549 -1.473 1.00 0.00 C ATOM 186 C ILE A 12 -0.122 0.122 -2.023 1.00 0.00 C ATOM 187 O ILE A 12 -0.053 -0.084 -3.233 1.00 0.00 O ATOM 188 CB ILE A 12 1.350 2.011 -1.113 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.904 1.212 0.068 1.00 0.00 C ATOM 190 CG2 ILE A 12 1.383 3.518 -0.851 1.00 0.00 C ATOM 191 CD1 ILE A 12 3.144 0.415 -0.343 1.00 0.00 C ATOM 0 H ILE A 12 -0.472 1.602 0.581 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.396 2.213 -2.270 1.00 0.00 H new ATOM 0 HB ILE A 12 2.001 1.817 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.157 1.890 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.139 0.533 0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.399 3.821 -0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.058 4.050 -1.745 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.715 3.758 -0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.518 -0.144 0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.882 -0.279 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.916 1.099 -0.695 1.00 0.00 H new ATOM 203 N ARG A 13 -0.249 -0.827 -1.106 1.00 0.00 N ATOM 204 CA ARG A 13 -0.317 -2.228 -1.484 1.00 0.00 C ATOM 205 C ARG A 13 -1.626 -2.515 -2.221 1.00 0.00 C ATOM 206 O ARG A 13 -1.644 -3.274 -3.189 1.00 0.00 O ATOM 207 CB ARG A 13 -0.223 -3.135 -0.255 1.00 0.00 C ATOM 208 CG ARG A 13 -1.545 -3.155 0.515 1.00 0.00 C ATOM 209 CD ARG A 13 -1.447 -4.055 1.749 1.00 0.00 C ATOM 210 NE ARG A 13 -0.249 -3.699 2.541 1.00 0.00 N ATOM 211 CZ ARG A 13 0.292 -4.487 3.479 1.00 0.00 C ATOM 212 NH1 ARG A 13 -0.254 -5.681 3.748 1.00 0.00 N ATOM 213 NH2 ARG A 13 1.380 -4.082 4.149 1.00 0.00 N ATOM 0 H ARG A 13 -0.307 -0.653 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 13 0.528 -2.436 -2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.037 -4.147 -0.565 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.577 -2.786 0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.808 -2.142 0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.344 -3.510 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.343 -3.947 2.360 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.394 -5.100 1.444 1.00 0.00 H new ATOM 0 HE ARG A 13 0.192 -2.797 2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.082 -5.990 3.238 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.158 -6.281 4.462 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.796 -3.173 3.944 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.792 -4.682 4.863 1.00 0.00 H new ATOM 227 N ARG A 14 -2.691 -1.894 -1.736 1.00 0.00 N ATOM 228 CA ARG A 14 -4.002 -2.074 -2.337 1.00 0.00 C ATOM 229 C ARG A 14 -4.136 -1.202 -3.587 1.00 0.00 C ATOM 230 O ARG A 14 -4.866 -1.548 -4.514 1.00 0.00 O ATOM 231 CB ARG A 14 -5.114 -1.714 -1.350 1.00 0.00 C ATOM 232 CG ARG A 14 -5.060 -0.231 -0.979 1.00 0.00 C ATOM 233 CD ARG A 14 -5.918 0.604 -1.931 1.00 0.00 C ATOM 234 NE ARG A 14 -7.150 1.049 -1.243 1.00 0.00 N ATOM 235 CZ ARG A 14 -7.231 2.151 -0.485 1.00 0.00 C ATOM 236 NH1 ARG A 14 -6.152 2.927 -0.312 1.00 0.00 N ATOM 237 NH2 ARG A 14 -8.391 2.477 0.101 1.00 0.00 N ATOM 0 H ARG A 14 -2.673 -1.265 -0.933 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.101 -3.125 -2.610 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.084 -1.947 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.017 -2.321 -0.450 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.409 -0.096 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.028 0.119 -1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.353 1.469 -2.279 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.176 0.016 -2.812 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.990 0.481 -1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.269 2.679 -0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.214 3.766 0.265 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.212 1.886 -0.030 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.453 3.316 0.678 1.00 0.00 H new ATOM 251 N ALA A 15 -3.421 -0.086 -3.571 1.00 0.00 N ATOM 252 CA ALA A 15 -3.452 0.838 -4.691 1.00 0.00 C ATOM 253 C ALA A 15 -2.515 0.332 -5.790 1.00 0.00 C ATOM 254 O ALA A 15 -2.763 0.557 -6.974 1.00 0.00 O ATOM 255 CB ALA A 15 -3.078 2.240 -4.207 1.00 0.00 C ATOM 0 H ALA A 15 -2.817 0.198 -2.800 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.455 0.895 -5.113 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.101 2.933 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.790 2.565 -3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.076 2.222 -3.779 1.00 0.00 H new ATOM 261 N SER A 16 -1.459 -0.342 -5.359 1.00 0.00 N ATOM 262 CA SER A 16 -0.484 -0.882 -6.292 1.00 0.00 C ATOM 263 C SER A 16 -0.946 -2.249 -6.799 1.00 0.00 C ATOM 264 O SER A 16 -0.330 -2.823 -7.695 1.00 0.00 O ATOM 265 CB SER A 16 0.896 -0.996 -5.641 1.00 0.00 C ATOM 266 OG SER A 16 1.920 -1.243 -6.601 1.00 0.00 O ATOM 0 H SER A 16 -1.257 -0.527 -4.376 1.00 0.00 H new ATOM 0 HA SER A 16 -0.403 -0.197 -7.136 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.119 -0.076 -5.101 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.885 -1.802 -4.907 1.00 0.00 H new ATOM 0 HG SER A 16 1.587 -1.864 -7.282 1.00 0.00 H new ATOM 272 N THR A 17 -2.027 -2.731 -6.204 1.00 0.00 N ATOM 273 CA THR A 17 -2.579 -4.020 -6.584 1.00 0.00 C ATOM 274 C THR A 17 -4.001 -3.853 -7.124 1.00 0.00 C ATOM 275 O THR A 17 -4.943 -4.440 -6.595 1.00 0.00 O ATOM 276 CB THR A 17 -2.496 -4.947 -5.369 1.00 0.00 C ATOM 277 OG1 THR A 17 -2.775 -6.240 -5.900 1.00 0.00 O ATOM 278 CG2 THR A 17 -3.627 -4.703 -4.368 1.00 0.00 C ATOM 0 H THR A 17 -2.536 -2.252 -5.461 1.00 0.00 H new ATOM 0 HA THR A 17 -2.007 -4.471 -7.395 1.00 0.00 H new ATOM 0 HB THR A 17 -1.536 -4.809 -4.872 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.741 -6.904 -5.180 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.521 -5.386 -3.526 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.580 -3.675 -4.009 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.587 -4.874 -4.855 1.00 0.00 H new ATOM 286 N ILE A 18 -4.111 -3.049 -8.172 1.00 0.00 N ATOM 287 CA ILE A 18 -5.401 -2.797 -8.790 1.00 0.00 C ATOM 288 C ILE A 18 -5.216 -2.637 -10.300 1.00 0.00 C ATOM 289 O ILE A 18 -5.933 -3.254 -11.086 1.00 0.00 O ATOM 290 CB ILE A 18 -6.090 -1.604 -8.125 1.00 0.00 C ATOM 291 CG1 ILE A 18 -5.066 -0.561 -7.672 1.00 0.00 C ATOM 292 CG2 ILE A 18 -6.990 -2.061 -6.974 1.00 0.00 C ATOM 293 CD1 ILE A 18 -5.574 0.857 -7.935 1.00 0.00 C ATOM 0 H ILE A 18 -3.327 -2.564 -8.608 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.068 -3.646 -8.638 1.00 0.00 H new ATOM 0 HB ILE A 18 -6.732 -1.125 -8.865 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -4.860 -0.686 -6.609 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -4.125 -0.717 -8.199 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.467 -1.193 -6.519 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.755 -2.737 -7.356 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.389 -2.579 -6.226 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.827 1.578 -7.604 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.755 0.986 -9.002 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.502 1.018 -7.387 1.00 0.00 H new ATOM 305 N GLU A 19 -4.250 -1.804 -10.661 1.00 0.00 N ATOM 306 CA GLU A 19 -3.962 -1.555 -12.063 1.00 0.00 C ATOM 307 C GLU A 19 -5.159 -0.885 -12.740 1.00 0.00 C ATOM 308 O GLU A 19 -6.307 -1.174 -12.406 1.00 0.00 O ATOM 309 CB GLU A 19 -3.579 -2.850 -12.782 1.00 0.00 C ATOM 310 CG GLU A 19 -2.228 -3.373 -12.288 1.00 0.00 C ATOM 311 CD GLU A 19 -1.120 -2.348 -12.534 1.00 0.00 C ATOM 312 OE1 GLU A 19 -1.035 -1.869 -13.686 1.00 0.00 O ATOM 313 OE2 GLU A 19 -0.382 -2.066 -11.565 1.00 0.00 O ATOM 0 H GLU A 19 -3.657 -1.293 -10.007 1.00 0.00 H new ATOM 0 HA GLU A 19 -3.110 -0.878 -12.124 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.348 -3.604 -12.615 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.534 -2.674 -13.857 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.289 -3.599 -11.224 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.986 -4.305 -12.799 1.00 0.00 H new ATOM 320 N MET A 20 -4.850 -0.004 -13.680 1.00 0.00 N ATOM 321 CA MET A 20 -5.886 0.710 -14.407 1.00 0.00 C ATOM 322 C MET A 20 -5.901 0.302 -15.881 1.00 0.00 C ATOM 323 O MET A 20 -4.873 -0.091 -16.431 1.00 0.00 O ATOM 324 CB MET A 20 -5.643 2.216 -14.296 1.00 0.00 C ATOM 325 CG MET A 20 -6.720 2.883 -13.437 1.00 0.00 C ATOM 326 SD MET A 20 -6.544 2.375 -11.735 1.00 0.00 S ATOM 327 CE MET A 20 -7.115 3.851 -10.910 1.00 0.00 C ATOM 0 H MET A 20 -3.897 0.232 -13.955 1.00 0.00 H new ATOM 0 HA MET A 20 -6.851 0.456 -13.969 1.00 0.00 H new ATOM 0 HB2 MET A 20 -4.661 2.398 -13.860 1.00 0.00 H new ATOM 0 HB3 MET A 20 -5.638 2.662 -15.291 1.00 0.00 H new ATOM 0 HG2 MET A 20 -6.637 3.967 -13.512 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.710 2.613 -13.805 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.070 3.705 -9.831 1.00 0.00 H new ATOM 0 HE2 MET A 20 -6.480 4.692 -11.189 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.143 4.059 -11.206 1.00 0.00 H new ATOM 337 N PRO A 21 -7.109 0.413 -16.496 1.00 0.00 N ATOM 338 CA PRO A 21 -7.271 0.060 -17.897 1.00 0.00 C ATOM 339 C PRO A 21 -6.671 1.135 -18.805 1.00 0.00 C ATOM 340 O PRO A 21 -7.212 2.234 -18.915 1.00 0.00 O ATOM 341 CB PRO A 21 -8.769 -0.111 -18.088 1.00 0.00 C ATOM 342 CG PRO A 21 -9.423 0.601 -16.916 1.00 0.00 C ATOM 343 CD PRO A 21 -8.348 0.875 -15.877 1.00 0.00 C ATOM 0 HA PRO A 21 -6.742 -0.854 -18.165 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.093 0.318 -19.036 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.042 -1.166 -18.106 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.883 1.533 -17.244 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.217 -0.013 -16.491 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.296 1.936 -15.631 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.550 0.342 -14.948 1.00 0.00 H new ATOM 351 N GLN A 22 -5.560 0.780 -19.435 1.00 0.00 N ATOM 352 CA GLN A 22 -4.880 1.700 -20.331 1.00 0.00 C ATOM 353 C GLN A 22 -3.916 0.938 -21.242 1.00 0.00 C ATOM 354 O GLN A 22 -2.701 1.085 -21.127 1.00 0.00 O ATOM 355 CB GLN A 22 -4.147 2.789 -19.545 1.00 0.00 C ATOM 356 CG GLN A 22 -3.189 2.176 -18.521 1.00 0.00 C ATOM 357 CD GLN A 22 -2.730 3.223 -17.505 1.00 0.00 C ATOM 358 OE1 GLN A 22 -3.166 3.254 -16.366 1.00 0.00 O ATOM 359 NE2 GLN A 22 -1.827 4.078 -17.979 1.00 0.00 N ATOM 0 H GLN A 22 -5.114 -0.133 -19.342 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.628 2.189 -20.955 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.591 3.427 -20.232 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.871 3.425 -19.036 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.682 1.353 -18.003 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.323 1.757 -19.033 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.504 3.996 -18.943 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.458 4.815 -17.378 1.00 0.00 H new ATOM 368 N GLN A 23 -4.495 0.141 -22.128 1.00 0.00 N ATOM 369 CA GLN A 23 -3.703 -0.644 -23.059 1.00 0.00 C ATOM 370 C GLN A 23 -4.500 -0.917 -24.336 1.00 0.00 C ATOM 371 O GLN A 23 -5.704 -1.166 -24.279 1.00 0.00 O ATOM 372 CB GLN A 23 -3.234 -1.950 -22.415 1.00 0.00 C ATOM 373 CG GLN A 23 -1.884 -2.389 -22.985 1.00 0.00 C ATOM 374 CD GLN A 23 -1.583 -3.845 -22.623 1.00 0.00 C ATOM 375 OE1 GLN A 23 -1.635 -4.741 -23.449 1.00 0.00 O ATOM 376 NE2 GLN A 23 -1.267 -4.030 -21.344 1.00 0.00 N ATOM 0 H GLN A 23 -5.504 0.022 -22.221 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.816 -0.069 -23.324 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.152 -1.818 -21.336 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.976 -2.730 -22.585 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.888 -2.273 -24.069 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.095 -1.744 -22.599 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.242 -3.236 -20.705 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.050 -4.966 -21.003 1.00 0.00 H new ATOM 385 N ALA A 24 -3.797 -0.862 -25.458 1.00 0.00 N ATOM 386 CA ALA A 24 -4.425 -1.101 -26.746 1.00 0.00 C ATOM 387 C ALA A 24 -5.325 -2.334 -26.650 1.00 0.00 C ATOM 388 O ALA A 24 -4.865 -3.416 -26.287 1.00 0.00 O ATOM 389 CB ALA A 24 -3.345 -1.250 -27.820 1.00 0.00 C ATOM 0 H ALA A 24 -2.799 -0.655 -25.502 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.053 -0.256 -27.029 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.816 -1.429 -28.787 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.752 -0.337 -27.869 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.697 -2.090 -27.570 1.00 0.00 H new ATOM 395 N CYS A 25 -6.592 -2.130 -26.981 1.00 0.00 N ATOM 396 CA CYS A 25 -7.560 -3.212 -26.936 1.00 0.00 C ATOM 397 C CYS A 25 -7.869 -3.641 -28.372 1.00 0.00 C ATOM 398 O CYS A 25 -8.216 -2.810 -29.211 1.00 0.00 O ATOM 399 CB CYS A 25 -8.826 -2.808 -26.177 1.00 0.00 C ATOM 400 SG CYS A 25 -9.476 -4.238 -25.238 1.00 0.00 S ATOM 0 H CYS A 25 -6.970 -1.232 -27.281 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.140 -4.055 -26.388 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.605 -1.986 -25.496 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -9.580 -2.449 -26.877 1.00 0.00 H new ATOM 0 HG CYS A 25 -10.549 -3.884 -24.596 1.00 0.00 H new TER 406 CYS A 25