USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 60:sc= -1.05 USER MOD Single : A 13 THR OG1 : rot 72:sc= 1.22 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.043 -11.790 15.875 1.00 0.00 N ATOM 2 CA MET A 1 5.655 -11.340 14.512 1.00 0.00 C ATOM 3 C MET A 1 4.414 -10.456 14.556 1.00 0.00 C ATOM 4 O MET A 1 3.380 -10.846 15.098 1.00 0.00 O ATOM 5 CB MET A 1 5.393 -12.575 13.649 1.00 0.00 C ATOM 6 CG MET A 1 5.560 -12.322 12.159 1.00 0.00 C ATOM 7 SD MET A 1 6.197 -13.760 11.278 1.00 0.00 S ATOM 8 CE MET A 1 4.919 -13.997 10.046 1.00 0.00 C ATOM 0 H1 MET A 1 6.890 -12.390 15.814 1.00 0.00 H new ATOM 0 H2 MET A 1 6.247 -10.961 16.469 1.00 0.00 H new ATOM 0 H3 MET A 1 5.263 -12.334 16.296 1.00 0.00 H new ATOM 0 HA MET A 1 6.465 -10.747 14.086 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.073 -13.371 13.952 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.380 -12.932 13.837 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.598 -12.036 11.733 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.237 -11.481 12.011 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.171 -14.854 9.421 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.965 -14.177 10.541 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.842 -13.105 9.425 1.00 0.00 H new ATOM 20 N ALA A 2 4.524 -9.261 13.982 1.00 0.00 N ATOM 21 CA ALA A 2 3.411 -8.321 13.956 1.00 0.00 C ATOM 22 C ALA A 2 2.204 -8.918 13.236 1.00 0.00 C ATOM 23 O ALA A 2 2.332 -9.899 12.503 1.00 0.00 O ATOM 24 CB ALA A 2 3.836 -7.021 13.290 1.00 0.00 C ATOM 0 H ALA A 2 5.373 -8.922 13.529 1.00 0.00 H new ATOM 0 HA ALA A 2 3.119 -8.111 14.985 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.995 -6.327 13.277 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.662 -6.580 13.848 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.155 -7.223 12.268 1.00 0.00 H new ATOM 30 N PRO A 3 1.012 -8.333 13.438 1.00 0.00 N ATOM 31 CA PRO A 3 -0.221 -8.813 12.803 1.00 0.00 C ATOM 32 C PRO A 3 -0.232 -8.564 11.299 1.00 0.00 C ATOM 33 O PRO A 3 0.354 -7.593 10.814 1.00 0.00 O ATOM 34 CB PRO A 3 -1.318 -7.995 13.488 1.00 0.00 C ATOM 35 CG PRO A 3 -0.635 -6.753 13.946 1.00 0.00 C ATOM 36 CD PRO A 3 0.770 -7.159 14.298 1.00 0.00 C ATOM 0 HA PRO A 3 -0.343 -9.890 12.915 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.131 -7.768 12.799 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.753 -8.540 14.326 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.638 -5.995 13.163 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.145 -6.323 14.808 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.482 -6.359 14.096 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.863 -7.409 15.355 1.00 0.00 H new ATOM 44 N ARG A 4 -0.900 -9.448 10.561 1.00 0.00 N ATOM 45 CA ARG A 4 -0.979 -9.321 9.111 1.00 0.00 C ATOM 46 C ARG A 4 -1.955 -8.242 8.679 1.00 0.00 C ATOM 47 O ARG A 4 -2.166 -8.008 7.490 1.00 0.00 O ATOM 48 CB ARG A 4 -1.367 -10.650 8.482 1.00 0.00 C ATOM 49 CG ARG A 4 -2.521 -11.347 9.187 1.00 0.00 C ATOM 50 CD ARG A 4 -3.237 -12.314 8.259 1.00 0.00 C ATOM 51 NE ARG A 4 -4.677 -12.340 8.501 1.00 0.00 N ATOM 52 CZ ARG A 4 -5.519 -11.402 8.069 1.00 0.00 C ATOM 53 NH1 ARG A 4 -5.069 -10.366 7.375 1.00 0.00 N ATOM 54 NH2 ARG A 4 -6.814 -11.503 8.334 1.00 0.00 N ATOM 0 H ARG A 4 -1.392 -10.256 10.943 1.00 0.00 H new ATOM 0 HA ARG A 4 0.011 -9.027 8.763 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.638 -10.483 7.439 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.500 -11.310 8.485 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.145 -11.886 10.057 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.228 -10.603 9.554 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.048 -12.030 7.224 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.829 -13.316 8.394 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.061 -13.122 9.032 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.073 -10.284 7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.718 -9.651 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.165 -12.298 8.868 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.460 -10.786 8.004 1.00 0.00 H new ATOM 68 N GLY A 5 -2.528 -7.573 9.674 1.00 0.00 N ATOM 69 CA GLY A 5 -3.467 -6.503 9.421 1.00 0.00 C ATOM 70 C GLY A 5 -2.761 -5.241 8.983 1.00 0.00 C ATOM 71 O GLY A 5 -3.071 -4.672 7.936 1.00 0.00 O ATOM 0 H GLY A 5 -2.354 -7.758 10.662 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.174 -6.812 8.651 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.045 -6.304 10.323 1.00 0.00 H new ATOM 75 N PHE A 6 -1.793 -4.818 9.783 1.00 0.00 N ATOM 76 CA PHE A 6 -1.012 -3.629 9.479 1.00 0.00 C ATOM 77 C PHE A 6 0.118 -3.979 8.519 1.00 0.00 C ATOM 78 O PHE A 6 0.529 -3.156 7.701 1.00 0.00 O ATOM 79 CB PHE A 6 -0.445 -3.019 10.762 1.00 0.00 C ATOM 80 CG PHE A 6 -0.496 -1.518 10.787 1.00 0.00 C ATOM 81 CD1 PHE A 6 0.073 -0.775 9.765 1.00 0.00 C ATOM 82 CD2 PHE A 6 -1.116 -0.849 11.831 1.00 0.00 C ATOM 83 CE1 PHE A 6 0.027 0.607 9.785 1.00 0.00 C ATOM 84 CE2 PHE A 6 -1.166 0.531 11.855 1.00 0.00 C ATOM 85 CZ PHE A 6 -0.594 1.260 10.831 1.00 0.00 C ATOM 0 H PHE A 6 -1.529 -5.283 10.651 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.664 -2.895 9.006 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.001 -3.407 11.616 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.589 -3.341 10.881 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.558 -1.281 8.943 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.565 -1.413 12.635 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.476 1.175 8.984 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.652 1.040 12.674 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.632 2.339 10.848 1.00 0.00 H new ATOM 95 N SER A 7 0.612 -5.211 8.623 1.00 0.00 N ATOM 96 CA SER A 7 1.691 -5.676 7.760 1.00 0.00 C ATOM 97 C SER A 7 1.229 -5.738 6.307 1.00 0.00 C ATOM 98 O SER A 7 1.973 -5.383 5.393 1.00 0.00 O ATOM 99 CB SER A 7 2.179 -7.053 8.212 1.00 0.00 C ATOM 100 OG SER A 7 3.415 -7.382 7.603 1.00 0.00 O ATOM 0 H SER A 7 0.282 -5.903 9.296 1.00 0.00 H new ATOM 0 HA SER A 7 2.516 -4.967 7.834 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.290 -7.065 9.296 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.434 -7.807 7.960 1.00 0.00 H new ATOM 0 HG SER A 7 3.706 -8.266 7.910 1.00 0.00 H new ATOM 106 N CYS A 8 -0.005 -6.190 6.100 1.00 0.00 N ATOM 107 CA CYS A 8 -0.563 -6.296 4.756 1.00 0.00 C ATOM 108 C CYS A 8 -1.074 -4.942 4.272 1.00 0.00 C ATOM 109 O CYS A 8 -0.986 -4.621 3.086 1.00 0.00 O ATOM 110 CB CYS A 8 -1.697 -7.321 4.728 1.00 0.00 C ATOM 111 SG CYS A 8 -1.155 -9.028 4.979 1.00 0.00 S ATOM 0 H CYS A 8 -0.636 -6.488 6.844 1.00 0.00 H new ATOM 0 HA CYS A 8 0.231 -6.627 4.086 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.423 -7.065 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.212 -7.252 3.770 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.571 -9.132 6.136 1.00 0.00 H new ATOM 117 N LEU A 9 -1.611 -4.152 5.197 1.00 0.00 N ATOM 118 CA LEU A 9 -2.139 -2.833 4.863 1.00 0.00 C ATOM 119 C LEU A 9 -1.057 -1.952 4.244 1.00 0.00 C ATOM 120 O LEU A 9 -1.244 -1.390 3.164 1.00 0.00 O ATOM 121 CB LEU A 9 -2.715 -2.160 6.113 1.00 0.00 C ATOM 122 CG LEU A 9 -4.234 -1.981 6.109 1.00 0.00 C ATOM 123 CD1 LEU A 9 -4.926 -3.288 6.462 1.00 0.00 C ATOM 124 CD2 LEU A 9 -4.642 -0.881 7.076 1.00 0.00 C ATOM 0 H LEU A 9 -1.692 -4.402 6.183 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.935 -2.962 4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.436 -2.750 6.986 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.249 -1.181 6.228 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.545 -1.689 5.106 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.006 -3.141 6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.658 -4.051 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.611 -3.610 7.454 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.726 -0.767 7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.319 -1.144 8.083 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.174 0.057 6.778 1.00 0.00 H new ATOM 136 N LEU A 10 0.073 -1.835 4.935 1.00 0.00 N ATOM 137 CA LEU A 10 1.183 -1.020 4.451 1.00 0.00 C ATOM 138 C LEU A 10 1.659 -1.504 3.085 1.00 0.00 C ATOM 139 O LEU A 10 2.097 -0.708 2.252 1.00 0.00 O ATOM 140 CB LEU A 10 2.340 -1.052 5.451 1.00 0.00 C ATOM 141 CG LEU A 10 3.051 -2.400 5.578 1.00 0.00 C ATOM 142 CD1 LEU A 10 4.243 -2.466 4.636 1.00 0.00 C ATOM 143 CD2 LEU A 10 3.492 -2.638 7.014 1.00 0.00 C ATOM 0 H LEU A 10 0.244 -2.293 5.830 1.00 0.00 H new ATOM 0 HA LEU A 10 0.830 0.006 4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.072 -0.299 5.160 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.960 -0.765 6.432 1.00 0.00 H new ATOM 0 HG LEU A 10 2.349 -3.186 5.299 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.736 -3.432 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.902 -2.342 3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.947 -1.671 4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.996 -3.602 7.085 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.177 -1.847 7.320 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.620 -2.636 7.668 1.00 0.00 H new ATOM 155 N LEU A 11 1.570 -2.810 2.860 1.00 0.00 N ATOM 156 CA LEU A 11 1.990 -3.398 1.594 1.00 0.00 C ATOM 157 C LEU A 11 0.963 -3.122 0.501 1.00 0.00 C ATOM 158 O LEU A 11 1.315 -2.733 -0.613 1.00 0.00 O ATOM 159 CB LEU A 11 2.195 -4.906 1.750 1.00 0.00 C ATOM 160 CG LEU A 11 3.438 -5.313 2.543 1.00 0.00 C ATOM 161 CD1 LEU A 11 3.582 -6.826 2.569 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.682 -4.667 1.951 1.00 0.00 C ATOM 0 H LEU A 11 1.211 -3.482 3.538 1.00 0.00 H new ATOM 0 HA LEU A 11 2.935 -2.939 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.317 -5.328 2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.253 -5.354 0.758 1.00 0.00 H new ATOM 0 HG LEU A 11 3.323 -4.962 3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.472 -7.097 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.703 -7.267 3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.675 -7.200 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.557 -4.967 2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.801 -4.988 0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.580 -3.582 1.985 1.00 0.00 H new ATOM 174 N LEU A 12 -0.309 -3.325 0.828 1.00 0.00 N ATOM 175 CA LEU A 12 -1.390 -3.097 -0.124 1.00 0.00 C ATOM 176 C LEU A 12 -1.521 -1.614 -0.454 1.00 0.00 C ATOM 177 O LEU A 12 -1.955 -1.247 -1.546 1.00 0.00 O ATOM 178 CB LEU A 12 -2.711 -3.627 0.437 1.00 0.00 C ATOM 179 CG LEU A 12 -3.634 -4.282 -0.591 1.00 0.00 C ATOM 180 CD1 LEU A 12 -3.367 -5.777 -0.671 1.00 0.00 C ATOM 181 CD2 LEU A 12 -5.091 -4.017 -0.245 1.00 0.00 C ATOM 0 H LEU A 12 -0.617 -3.647 1.746 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.152 -3.634 -1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.491 -4.353 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.245 -2.802 0.909 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.428 -3.844 -1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.033 -6.227 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.332 -5.946 -0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.545 -6.231 0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.733 -4.491 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.311 -4.428 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.274 -2.942 -0.240 1.00 0.00 H new ATOM 193 N THR A 13 -1.141 -0.765 0.497 1.00 0.00 N ATOM 194 CA THR A 13 -1.216 0.679 0.306 1.00 0.00 C ATOM 195 C THR A 13 0.133 1.243 -0.133 1.00 0.00 C ATOM 196 O THR A 13 0.446 2.404 0.130 1.00 0.00 O ATOM 197 CB THR A 13 -1.672 1.362 1.596 1.00 0.00 C ATOM 198 OG1 THR A 13 -2.763 0.648 2.190 1.00 0.00 O ATOM 199 CG2 THR A 13 -2.102 2.785 1.318 1.00 0.00 C ATOM 0 H THR A 13 -0.779 -1.052 1.406 1.00 0.00 H new ATOM 0 HA THR A 13 -1.945 0.878 -0.480 1.00 0.00 H new ATOM 0 HB THR A 13 -0.829 1.367 2.287 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.433 -0.190 2.577 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.423 3.256 2.247 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.265 3.343 0.899 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.928 2.783 0.607 1.00 0.00 H new ATOM 207 N SER A 14 0.928 0.414 -0.803 1.00 0.00 N ATOM 208 CA SER A 14 2.242 0.832 -1.278 1.00 0.00 C ATOM 209 C SER A 14 2.426 0.473 -2.748 1.00 0.00 C ATOM 210 O SER A 14 2.885 1.291 -3.545 1.00 0.00 O ATOM 211 CB SER A 14 3.342 0.178 -0.439 1.00 0.00 C ATOM 212 OG SER A 14 4.616 0.380 -1.023 1.00 0.00 O ATOM 0 H SER A 14 0.685 -0.551 -1.029 1.00 0.00 H new ATOM 0 HA SER A 14 2.312 1.915 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.330 0.593 0.569 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.146 -0.890 -0.346 1.00 0.00 H new ATOM 0 HG SER A 14 5.302 -0.046 -0.467 1.00 0.00 H new ATOM 218 N GLU A 15 2.065 -0.757 -3.102 1.00 0.00 N ATOM 219 CA GLU A 15 2.190 -1.224 -4.478 1.00 0.00 C ATOM 220 C GLU A 15 1.073 -0.658 -5.347 1.00 0.00 C ATOM 221 O GLU A 15 1.280 -0.351 -6.521 1.00 0.00 O ATOM 222 CB GLU A 15 2.165 -2.753 -4.524 1.00 0.00 C ATOM 223 CG GLU A 15 0.960 -3.362 -3.826 1.00 0.00 C ATOM 224 CD GLU A 15 0.664 -4.772 -4.298 1.00 0.00 C ATOM 225 OE1 GLU A 15 1.094 -5.126 -5.417 1.00 0.00 O ATOM 226 OE2 GLU A 15 0.003 -5.523 -3.551 1.00 0.00 O ATOM 0 H GLU A 15 1.684 -1.447 -2.455 1.00 0.00 H new ATOM 0 HA GLU A 15 3.144 -0.872 -4.870 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.174 -3.077 -5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.075 -3.137 -4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.135 -3.372 -2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.087 -2.733 -4.001 1.00 0.00 H new ATOM 233 N ILE A 16 -0.113 -0.522 -4.763 1.00 0.00 N ATOM 234 CA ILE A 16 -1.264 0.009 -5.485 1.00 0.00 C ATOM 235 C ILE A 16 -1.414 1.512 -5.264 1.00 0.00 C ATOM 236 O ILE A 16 -2.446 2.097 -5.599 1.00 0.00 O ATOM 237 CB ILE A 16 -2.567 -0.692 -5.055 1.00 0.00 C ATOM 238 CG1 ILE A 16 -2.379 -2.212 -5.044 1.00 0.00 C ATOM 239 CG2 ILE A 16 -3.710 -0.299 -5.978 1.00 0.00 C ATOM 240 CD1 ILE A 16 -2.608 -2.839 -3.685 1.00 0.00 C ATOM 0 H ILE A 16 -0.302 -0.772 -3.792 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.086 -0.182 -6.543 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.817 -0.371 -4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.065 -2.660 -5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.369 -2.448 -5.378 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.623 -0.803 -5.661 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.857 0.780 -5.936 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.470 -0.593 -7.000 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.458 -3.917 -3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.904 -2.418 -2.967 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.627 -2.634 -3.357 1.00 0.00 H new ATOM 252 N ASP A 17 -0.383 2.137 -4.702 1.00 0.00 N ATOM 253 CA ASP A 17 -0.407 3.571 -4.441 1.00 0.00 C ATOM 254 C ASP A 17 0.342 4.334 -5.524 1.00 0.00 C ATOM 255 O ASP A 17 0.862 5.425 -5.288 1.00 0.00 O ATOM 256 CB ASP A 17 0.208 3.862 -3.076 1.00 0.00 C ATOM 257 CG ASP A 17 -0.500 4.985 -2.346 1.00 0.00 C ATOM 258 OD1 ASP A 17 -1.693 4.819 -2.015 1.00 0.00 O ATOM 259 OD2 ASP A 17 0.137 6.032 -2.106 1.00 0.00 O ATOM 0 H ASP A 17 0.479 1.672 -4.419 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.445 3.903 -4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.174 2.959 -2.466 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.259 4.122 -3.203 1.00 0.00 H new ATOM 264 N LEU A 18 0.389 3.750 -6.711 1.00 0.00 N ATOM 265 CA LEU A 18 1.071 4.366 -7.844 1.00 0.00 C ATOM 266 C LEU A 18 0.427 5.702 -8.214 1.00 0.00 C ATOM 267 O LEU A 18 1.111 6.723 -8.291 1.00 0.00 O ATOM 268 CB LEU A 18 1.064 3.427 -9.055 1.00 0.00 C ATOM 269 CG LEU A 18 1.212 1.938 -8.725 1.00 0.00 C ATOM 270 CD1 LEU A 18 -0.134 1.236 -8.807 1.00 0.00 C ATOM 271 CD2 LEU A 18 2.215 1.282 -9.662 1.00 0.00 C ATOM 0 H LEU A 18 -0.038 2.847 -6.918 1.00 0.00 H new ATOM 0 HA LEU A 18 2.104 4.552 -7.548 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.132 3.571 -9.601 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.874 3.717 -9.724 1.00 0.00 H new ATOM 0 HG LEU A 18 1.584 1.847 -7.704 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.008 0.180 -8.569 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.824 1.688 -8.095 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.536 1.336 -9.815 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.308 0.225 -9.413 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.872 1.384 -10.692 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.185 1.767 -9.553 1.00 0.00 H new ATOM 283 N PRO A 19 -0.899 5.722 -8.449 1.00 0.00 N ATOM 284 CA PRO A 19 -1.611 6.952 -8.812 1.00 0.00 C ATOM 285 C PRO A 19 -1.561 7.996 -7.701 1.00 0.00 C ATOM 286 O PRO A 19 -1.120 9.125 -7.917 1.00 0.00 O ATOM 287 CB PRO A 19 -3.053 6.490 -9.046 1.00 0.00 C ATOM 288 CG PRO A 19 -3.169 5.188 -8.330 1.00 0.00 C ATOM 289 CD PRO A 19 -1.805 4.559 -8.384 1.00 0.00 C ATOM 0 HA PRO A 19 -1.164 7.433 -9.682 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.767 7.217 -8.659 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.261 6.374 -10.110 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.488 5.338 -7.299 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.913 4.547 -8.804 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.610 3.945 -7.505 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.694 3.913 -9.255 1.00 0.00 H new ATOM 297 N VAL A 20 -2.015 7.612 -6.514 1.00 0.00 N ATOM 298 CA VAL A 20 -2.023 8.514 -5.368 1.00 0.00 C ATOM 299 C VAL A 20 -0.621 9.038 -5.072 1.00 0.00 C ATOM 300 O VAL A 20 -0.455 10.156 -4.585 1.00 0.00 O ATOM 301 CB VAL A 20 -2.574 7.820 -4.109 1.00 0.00 C ATOM 302 CG1 VAL A 20 -2.761 8.824 -2.983 1.00 0.00 C ATOM 303 CG2 VAL A 20 -3.883 7.110 -4.422 1.00 0.00 C ATOM 0 H VAL A 20 -2.383 6.681 -6.319 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.674 9.348 -5.628 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.850 7.074 -3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.151 8.314 -2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.802 9.283 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.464 9.596 -3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.258 6.625 -3.521 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.615 7.836 -4.775 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.714 6.360 -5.195 1.00 0.00 H new ATOM 313 N LYS A 21 0.385 8.221 -5.371 1.00 0.00 N ATOM 314 CA LYS A 21 1.773 8.602 -5.138 1.00 0.00 C ATOM 315 C LYS A 21 2.621 8.346 -6.380 1.00 0.00 C ATOM 316 O LYS A 21 3.062 7.222 -6.623 1.00 0.00 O ATOM 317 CB LYS A 21 2.344 7.828 -3.947 1.00 0.00 C ATOM 318 CG LYS A 21 2.166 8.541 -2.617 1.00 0.00 C ATOM 319 CD LYS A 21 3.308 8.233 -1.663 1.00 0.00 C ATOM 320 CE LYS A 21 3.386 9.253 -0.539 1.00 0.00 C ATOM 321 NZ LYS A 21 4.324 8.826 0.536 1.00 0.00 N ATOM 0 H LYS A 21 0.264 7.292 -5.775 1.00 0.00 H new ATOM 0 HA LYS A 21 1.799 9.668 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.862 6.852 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.406 7.650 -4.115 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.110 9.617 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.221 8.239 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.173 7.236 -1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.249 8.223 -2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.709 10.213 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.393 9.403 -0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.348 9.549 1.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.002 7.923 0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.277 8.708 0.138 1.00 0.00 H new ATOM 335 N ARG A 22 2.844 9.396 -7.164 1.00 0.00 N ATOM 336 CA ARG A 22 3.639 9.286 -8.383 1.00 0.00 C ATOM 337 C ARG A 22 5.045 8.782 -8.075 1.00 0.00 C ATOM 338 O ARG A 22 5.468 8.757 -6.919 1.00 0.00 O ATOM 339 CB ARG A 22 3.714 10.639 -9.091 1.00 0.00 C ATOM 340 CG ARG A 22 4.345 11.734 -8.247 1.00 0.00 C ATOM 341 CD ARG A 22 5.861 11.733 -8.372 1.00 0.00 C ATOM 342 NE ARG A 22 6.353 12.918 -9.072 1.00 0.00 N ATOM 343 CZ ARG A 22 7.612 13.346 -9.010 1.00 0.00 C ATOM 344 NH1 ARG A 22 8.508 12.691 -8.283 1.00 0.00 N ATOM 345 NH2 ARG A 22 7.976 14.432 -9.678 1.00 0.00 N ATOM 0 H ARG A 22 2.486 10.333 -6.977 1.00 0.00 H new ATOM 0 HA ARG A 22 3.151 8.566 -9.040 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.286 10.526 -10.012 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.708 10.946 -9.377 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.954 12.703 -8.556 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.065 11.596 -7.203 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.307 11.688 -7.378 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.180 10.838 -8.906 1.00 0.00 H new ATOM 0 HE ARG A 22 5.693 13.448 -9.641 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.234 11.855 -7.768 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.471 13.024 -8.239 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.291 14.939 -10.239 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.941 14.760 -9.631 1.00 0.00 H new ATOM 359 N ARG A 23 5.765 8.381 -9.117 1.00 0.00 N ATOM 360 CA ARG A 23 7.125 7.878 -8.960 1.00 0.00 C ATOM 361 C ARG A 23 7.965 8.182 -10.197 1.00 0.00 C ATOM 362 O ARG A 23 7.467 8.142 -11.323 1.00 0.00 O ATOM 363 CB ARG A 23 7.105 6.369 -8.701 1.00 0.00 C ATOM 364 CG ARG A 23 8.439 5.816 -8.225 1.00 0.00 C ATOM 365 CD ARG A 23 8.469 5.659 -6.714 1.00 0.00 C ATOM 366 NE ARG A 23 9.182 4.452 -6.303 1.00 0.00 N ATOM 367 CZ ARG A 23 8.767 3.217 -6.573 1.00 0.00 C ATOM 368 NH1 ARG A 23 7.644 3.021 -7.253 1.00 0.00 N ATOM 369 NH2 ARG A 23 9.477 2.175 -6.163 1.00 0.00 N ATOM 0 H ARG A 23 5.429 8.394 -10.080 1.00 0.00 H new ATOM 0 HA ARG A 23 7.576 8.382 -8.105 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.342 6.147 -7.955 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.814 5.855 -9.617 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.623 4.850 -8.696 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.243 6.482 -8.539 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.947 6.532 -6.268 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.448 5.625 -6.333 1.00 0.00 H new ATOM 0 HE ARG A 23 10.049 4.563 -5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.095 3.819 -7.571 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.330 2.072 -7.457 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.341 2.320 -5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.159 1.228 -6.370 1.00 0.00 H new ATOM 383 N ALA A 24 9.240 8.486 -9.979 1.00 0.00 N ATOM 384 CA ALA A 24 10.148 8.798 -11.076 1.00 0.00 C ATOM 385 C ALA A 24 11.573 8.365 -10.749 1.00 0.00 C ATOM 386 O ALA A 24 12.217 7.691 -11.550 1.00 0.00 O ATOM 387 CB ALA A 24 10.105 10.286 -11.390 1.00 0.00 C ATOM 0 H ALA A 24 9.667 8.523 -9.054 1.00 0.00 H new ATOM 0 HA ALA A 24 9.820 8.243 -11.955 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.788 10.504 -12.211 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.092 10.568 -11.676 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.405 10.853 -10.508 1.00 0.00 H new TER 393 ALA A 24