USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 0 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 1 TYR N :NH3+ 179:sc= 0.818 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.722 USER MOD Single : A 1 TYR OH : rot -158:sc= -0.162 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 54:sc= 0.253 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 4 N TYR A 1 -9.231 -1.204 0.304 1.00 0.00 N ATOM 5 CA TYR A 1 -8.096 -0.937 1.242 1.00 0.00 C ATOM 6 C TYR A 1 -8.165 0.422 2.017 1.00 0.00 C ATOM 7 O TYR A 1 -7.920 0.443 3.225 1.00 0.00 O ATOM 8 CB TYR A 1 -6.721 -1.025 0.458 1.00 0.00 C ATOM 9 CG TYR A 1 -5.447 -1.402 1.227 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.018 -0.701 2.346 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.671 -2.453 0.757 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.000 -1.214 3.120 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.631 -2.944 1.514 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.318 -2.346 2.716 1.00 0.00 C ATOM 15 OH TYR A 1 -2.313 -2.869 3.485 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.082 -2.118 -0.170 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.123 -1.232 0.838 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.278 -0.448 -0.409 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.175 -1.710 2.006 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.847 -1.750 -0.346 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.547 -0.057 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.479 0.240 2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.884 -2.888 -0.208 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.734 -0.729 4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.063 -3.794 1.167 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.723 -3.415 2.925 1.00 0.00 H new ATOM 16 N THR A 2 -8.402 1.539 1.283 1.00 0.00 N ATOM 17 CA THR A 2 -8.258 2.960 1.659 1.00 0.00 C ATOM 18 C THR A 2 -7.036 3.310 2.586 1.00 0.00 C ATOM 19 O THR A 2 -6.893 2.799 3.701 1.00 0.00 O ATOM 20 CB THR A 2 -9.596 3.562 2.174 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.740 2.933 1.601 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.801 5.073 1.960 1.00 0.00 C ATOM 0 H THR A 2 -8.730 1.454 0.321 1.00 0.00 H new ATOM 0 HA THR A 2 -8.003 3.456 0.722 1.00 0.00 H new ATOM 0 HB THR A 2 -9.504 3.374 3.244 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.554 3.346 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.770 5.369 2.362 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.012 5.623 2.473 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.766 5.297 0.894 1.00 0.00 H new ATOM 23 N VAL A 3 -6.262 4.248 2.053 1.00 0.00 N ATOM 24 CA VAL A 3 -5.159 4.969 2.771 1.00 0.00 C ATOM 25 C VAL A 3 -5.133 6.361 1.991 1.00 0.00 C ATOM 26 O VAL A 3 -4.706 6.291 0.829 1.00 0.00 O ATOM 27 CB VAL A 3 -3.729 4.295 2.867 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.697 5.048 3.768 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.682 2.790 3.252 1.00 0.00 C ATOM 0 H VAL A 3 -6.368 4.553 1.086 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.376 5.009 3.838 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.438 4.379 1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.751 4.507 3.768 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.540 6.054 3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.080 5.109 4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.645 2.454 3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.137 2.651 4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.230 2.208 2.512 1.00 0.00 H new ATOM 30 N PRO A 4 -5.557 7.596 2.472 1.00 0.00 N ATOM 31 CA PRO A 4 -5.524 8.861 1.671 1.00 0.00 C ATOM 32 C PRO A 4 -6.459 8.763 0.428 1.00 0.00 C ATOM 33 O PRO A 4 -7.677 8.616 0.584 1.00 0.00 O ATOM 34 CB PRO A 4 -5.914 9.960 2.678 1.00 0.00 C ATOM 35 CG PRO A 4 -6.617 9.241 3.825 1.00 0.00 C ATOM 36 CD PRO A 4 -5.918 7.888 3.874 1.00 0.00 C ATOM 0 HA PRO A 4 -4.549 9.078 1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.034 10.495 3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.571 10.697 2.217 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.510 9.783 4.765 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.686 9.135 3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.034 7.923 4.511 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.574 7.119 4.281 1.00 0.00 H new ATOM 37 N SER A 5 -5.835 8.767 -0.765 1.00 0.00 N ATOM 38 CA SER A 5 -6.496 8.394 -2.046 1.00 0.00 C ATOM 39 C SER A 5 -5.765 7.159 -2.680 1.00 0.00 C ATOM 40 O SER A 5 -5.139 7.244 -3.745 1.00 0.00 O ATOM 41 CB SER A 5 -6.555 9.658 -2.923 1.00 0.00 C ATOM 42 OG SER A 5 -5.243 10.070 -3.286 1.00 0.00 O ATOM 0 H SER A 5 -4.855 9.029 -0.876 1.00 0.00 H new ATOM 0 HA SER A 5 -7.524 8.058 -1.912 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.142 9.459 -3.820 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.059 10.460 -2.383 1.00 0.00 H new ATOM 0 HG SER A 5 -4.769 9.321 -3.704 1.00 0.00 H new ATOM 62 N THR A 7 -6.919 3.052 -2.484 1.00 0.00 N ATOM 63 CA THR A 7 -7.626 1.786 -2.197 1.00 0.00 C ATOM 64 C THR A 7 -6.929 0.727 -3.118 1.00 0.00 C ATOM 65 O THR A 7 -7.300 0.610 -4.292 1.00 0.00 O ATOM 66 CB THR A 7 -9.181 1.903 -2.310 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.727 0.665 -1.880 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.862 2.242 -3.659 1.00 0.00 C ATOM 0 HA THR A 7 -7.539 1.475 -1.156 1.00 0.00 H new ATOM 0 HB THR A 7 -9.388 2.787 -1.707 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.705 0.702 -1.936 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.943 2.276 -3.523 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.510 3.212 -4.011 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.613 1.477 -4.395 1.00 0.00 H new ATOM 69 N PHE A 8 -5.894 0.024 -2.595 1.00 0.00 N ATOM 70 CA PHE A 8 -4.971 -0.854 -3.381 1.00 0.00 C ATOM 71 C PHE A 8 -5.678 -2.240 -3.652 1.00 0.00 C ATOM 72 O PHE A 8 -6.423 -2.318 -4.633 1.00 0.00 O ATOM 73 CB PHE A 8 -3.525 -0.919 -2.756 1.00 0.00 C ATOM 74 CG PHE A 8 -2.811 0.313 -2.154 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.140 0.727 -0.868 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.720 0.890 -2.789 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.345 1.640 -0.207 1.00 0.00 C ATOM 78 CE2 PHE A 8 -0.932 1.810 -2.125 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.238 2.179 -0.832 1.00 0.00 C ATOM 0 H PHE A 8 -5.668 0.047 -1.601 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.779 -0.419 -4.362 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.563 -1.671 -1.967 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.869 -1.307 -3.535 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.021 0.332 -0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.486 0.618 -3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.589 1.934 0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.074 2.241 -2.620 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.613 2.888 -0.309 1.00 0.00 H new ATOM 80 N SER A 9 -5.479 -3.273 -2.794 1.00 0.00 N ATOM 81 CA SER A 9 -6.179 -4.572 -2.801 1.00 0.00 C ATOM 82 C SER A 9 -6.491 -4.777 -1.309 1.00 0.00 C ATOM 83 O SER A 9 -7.480 -4.162 -0.888 1.00 0.00 O ATOM 84 CB SER A 9 -5.393 -5.626 -3.624 1.00 0.00 C ATOM 85 OG SER A 9 -5.313 -5.216 -4.981 1.00 0.00 O ATOM 0 H SER A 9 -4.791 -3.214 -2.043 1.00 0.00 H new ATOM 0 HA SER A 9 -7.123 -4.654 -3.340 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.391 -5.749 -3.212 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.887 -6.595 -3.556 1.00 0.00 H new ATOM 0 HG SER A 9 -4.814 -5.884 -5.496 1.00 0.00 H new ATOM 86 N ARG A 10 -5.756 -5.587 -0.487 1.00 0.00 N ATOM 87 CA ARG A 10 -6.209 -5.941 0.899 1.00 0.00 C ATOM 88 C ARG A 10 -5.036 -6.103 1.930 1.00 0.00 C ATOM 89 O ARG A 10 -4.941 -5.266 2.835 1.00 0.00 O ATOM 90 CB ARG A 10 -7.389 -6.979 0.876 1.00 0.00 C ATOM 91 CG ARG A 10 -7.046 -8.462 0.664 1.00 0.00 C ATOM 92 CD ARG A 10 -8.222 -9.455 0.631 1.00 0.00 C ATOM 93 NE ARG A 10 -8.941 -9.480 -0.675 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.807 -10.436 -1.100 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.172 -11.531 -0.418 1.00 0.00 N ATOM 96 NH2 ARG A 10 -10.339 -10.271 -2.297 1.00 0.00 N ATOM 0 H ARG A 10 -4.863 -6.001 -0.753 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.695 -5.080 1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.927 -6.893 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.080 -6.681 0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.500 -8.552 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.366 -8.769 1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.849 -10.455 0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.928 -9.197 1.421 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.765 -8.703 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.789 -11.704 0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.833 -12.191 -0.829 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.094 -9.454 -2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.995 -10.961 -2.663 1.00 0.00 H new ATOM 97 N SER A 11 -4.178 -7.143 1.803 1.00 0.00 N ATOM 98 CA SER A 11 -3.033 -7.424 2.733 1.00 0.00 C ATOM 99 C SER A 11 -1.658 -7.672 2.069 1.00 0.00 C ATOM 100 O SER A 11 -0.658 -7.308 2.699 1.00 0.00 O ATOM 101 CB SER A 11 -3.401 -8.589 3.662 1.00 0.00 C ATOM 102 OG SER A 11 -3.580 -9.779 2.907 1.00 0.00 O ATOM 0 H SER A 11 -4.253 -7.824 1.047 1.00 0.00 H new ATOM 0 HA SER A 11 -2.890 -6.500 3.293 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.616 -8.735 4.404 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.315 -8.354 4.207 1.00 0.00 H new ATOM 0 HG SER A 11 -3.813 -10.516 3.509 1.00 0.00 H new ATOM 103 N ASP A 12 -1.585 -8.245 0.841 1.00 0.00 N ATOM 104 CA ASP A 12 -0.332 -8.282 0.024 1.00 0.00 C ATOM 105 C ASP A 12 0.229 -6.884 -0.390 1.00 0.00 C ATOM 106 O ASP A 12 1.449 -6.724 -0.343 1.00 0.00 O ATOM 107 CB ASP A 12 -0.528 -9.248 -1.172 1.00 0.00 C ATOM 108 CG ASP A 12 0.764 -9.741 -1.831 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.318 -10.763 -1.376 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.223 -9.105 -2.805 1.00 0.00 O ATOM 0 H ASP A 12 -2.382 -8.692 0.387 1.00 0.00 H new ATOM 0 HA ASP A 12 0.459 -8.670 0.666 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.096 -10.113 -0.830 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.134 -8.747 -1.927 1.00 0.00 H new ATOM 111 N GLU A 13 -0.647 -5.904 -0.693 1.00 0.00 N ATOM 112 CA GLU A 13 -0.286 -4.473 -0.907 1.00 0.00 C ATOM 113 C GLU A 13 0.035 -3.767 0.461 1.00 0.00 C ATOM 114 O GLU A 13 -0.458 -4.186 1.516 1.00 0.00 O ATOM 115 CB GLU A 13 -1.448 -3.753 -1.647 1.00 0.00 C ATOM 116 CG GLU A 13 -1.922 -4.162 -3.063 1.00 0.00 C ATOM 117 CD GLU A 13 -0.937 -3.846 -4.187 1.00 0.00 C ATOM 118 OE1 GLU A 13 0.134 -4.488 -4.247 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.232 -2.954 -5.011 1.00 0.00 O ATOM 0 H GLU A 13 -1.646 -6.081 -0.800 1.00 0.00 H new ATOM 0 HA GLU A 13 0.613 -4.419 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.320 -3.821 -0.996 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.174 -2.699 -1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.124 -5.233 -3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.865 -3.659 -3.274 1.00 0.00 H new ATOM 120 N LEU A 14 0.873 -2.696 0.429 1.00 0.00 N ATOM 121 CA LEU A 14 1.536 -2.059 1.616 1.00 0.00 C ATOM 122 C LEU A 14 2.782 -2.871 2.060 1.00 0.00 C ATOM 123 O LEU A 14 3.843 -2.252 2.172 1.00 0.00 O ATOM 124 CB LEU A 14 0.692 -1.567 2.848 1.00 0.00 C ATOM 125 CG LEU A 14 -0.346 -0.393 2.722 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.955 -0.076 4.119 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.150 0.941 2.086 1.00 0.00 C ATOM 0 H LEU A 14 1.118 -2.233 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 14 1.804 -1.092 1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.146 -2.433 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.402 -1.279 3.623 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.077 -0.782 2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.674 0.738 4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.458 -0.962 4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.160 0.218 4.804 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.669 1.660 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.970 1.344 2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.496 0.753 1.070 1.00 0.00 H new ATOM 128 N ALA A 15 2.683 -4.199 2.317 1.00 0.00 N ATOM 129 CA ALA A 15 3.876 -5.077 2.483 1.00 0.00 C ATOM 130 C ALA A 15 4.697 -5.383 1.191 1.00 0.00 C ATOM 131 O ALA A 15 5.923 -5.485 1.293 1.00 0.00 O ATOM 132 CB ALA A 15 3.378 -6.351 3.180 1.00 0.00 C ATOM 0 H ALA A 15 1.793 -4.688 2.414 1.00 0.00 H new ATOM 0 HA ALA A 15 4.613 -4.539 3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.214 -7.035 3.328 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.945 -6.092 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.621 -6.832 2.561 1.00 0.00 H new ATOM 133 N LYS A 16 4.037 -5.469 0.009 1.00 0.00 N ATOM 134 CA LYS A 16 4.677 -5.450 -1.340 1.00 0.00 C ATOM 135 C LYS A 16 5.249 -4.010 -1.657 1.00 0.00 C ATOM 136 O LYS A 16 6.457 -3.905 -1.889 1.00 0.00 O ATOM 137 CB LYS A 16 3.633 -6.092 -2.321 1.00 0.00 C ATOM 138 CG LYS A 16 3.907 -6.067 -3.841 1.00 0.00 C ATOM 139 CD LYS A 16 2.949 -6.933 -4.690 1.00 0.00 C ATOM 140 CE LYS A 16 3.190 -6.903 -6.214 1.00 0.00 C ATOM 141 NZ LYS A 16 4.305 -7.763 -6.664 1.00 0.00 N ATOM 0 H LYS A 16 3.022 -5.556 -0.039 1.00 0.00 H new ATOM 0 HA LYS A 16 5.580 -6.053 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.507 -7.134 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.677 -5.596 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.846 -5.036 -4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.929 -6.403 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.025 -7.966 -4.349 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.927 -6.607 -4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.277 -7.214 -6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.391 -5.876 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.405 -7.690 -7.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.187 -7.454 -6.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.108 -8.751 -6.404 1.00 0.00 H new ATOM 142 N LEU A 17 4.399 -2.954 -1.611 1.00 0.00 N ATOM 143 CA LEU A 17 4.742 -1.565 -1.980 1.00 0.00 C ATOM 144 C LEU A 17 5.682 -0.794 -1.013 1.00 0.00 C ATOM 145 O LEU A 17 6.519 -0.073 -1.566 1.00 0.00 O ATOM 146 CB LEU A 17 3.474 -0.736 -2.340 1.00 0.00 C ATOM 147 CG LEU A 17 2.667 -1.115 -3.652 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.148 -0.871 -3.526 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.211 -0.468 -4.952 1.00 0.00 C ATOM 0 H LEU A 17 3.430 -3.052 -1.307 1.00 0.00 H new ATOM 0 HA LEU A 17 5.356 -1.688 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.786 -0.801 -1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.775 0.308 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 17 2.831 -2.189 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.656 -1.151 -4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.749 -1.474 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.965 0.184 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.600 -0.782 -5.798 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.175 0.618 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.242 -0.784 -5.112 1.00 0.00 H new ATOM 150 N LEU A 18 5.568 -0.871 0.347 1.00 0.00 N ATOM 151 CA LEU A 18 6.398 -0.017 1.270 1.00 0.00 C ATOM 152 C LEU A 18 7.931 -0.315 1.271 1.00 0.00 C ATOM 153 O LEU A 18 8.701 0.646 1.355 1.00 0.00 O ATOM 154 CB LEU A 18 5.806 0.043 2.716 1.00 0.00 C ATOM 155 CG LEU A 18 4.434 0.805 2.910 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.641 0.306 4.138 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.520 2.354 2.927 1.00 0.00 C ATOM 0 H LEU A 18 4.924 -1.501 0.826 1.00 0.00 H new ATOM 0 HA LEU A 18 6.326 0.980 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.676 -0.980 3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.546 0.512 3.364 1.00 0.00 H new ATOM 0 HG LEU A 18 3.889 0.548 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.709 0.865 4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.419 -0.755 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.235 0.455 5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.523 2.772 3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.165 2.674 3.746 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.933 2.706 1.982 1.00 0.00 H new ATOM 158 N ARG A 19 8.346 -1.599 1.140 1.00 0.00 N ATOM 159 CA ARG A 19 9.766 -1.997 0.861 1.00 0.00 C ATOM 160 C ARG A 19 10.307 -1.553 -0.545 1.00 0.00 C ATOM 161 O ARG A 19 11.485 -1.186 -0.595 1.00 0.00 O ATOM 162 CB ARG A 19 9.988 -3.523 1.076 1.00 0.00 C ATOM 163 CG ARG A 19 10.073 -3.994 2.555 1.00 0.00 C ATOM 164 CD ARG A 19 10.224 -5.503 2.781 1.00 0.00 C ATOM 165 NE ARG A 19 11.609 -6.013 2.573 1.00 0.00 N ATOM 166 CZ ARG A 19 12.010 -7.308 2.654 1.00 0.00 C ATOM 167 NH1 ARG A 19 11.229 -8.362 2.937 1.00 0.00 N ATOM 168 NH2 ARG A 19 13.288 -7.554 2.433 1.00 0.00 N ATOM 0 H ARG A 19 7.713 -2.395 1.223 1.00 0.00 H new ATOM 0 HA ARG A 19 10.354 -1.443 1.593 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.174 -4.061 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.909 -3.812 0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.918 -3.492 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.174 -3.659 3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.909 -5.741 3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.549 -6.030 2.107 1.00 0.00 H new ATOM 0 HE ARG A 19 12.325 -5.322 2.348 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.234 -8.226 3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.630 -9.299 2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 19 13.924 -6.788 2.213 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.639 -8.510 2.482 1.00 0.00 H new ATOM 169 N LEU A 20 9.486 -1.556 -1.633 1.00 0.00 N ATOM 170 CA LEU A 20 9.843 -0.945 -2.953 1.00 0.00 C ATOM 171 C LEU A 20 9.954 0.616 -2.954 1.00 0.00 C ATOM 172 O LEU A 20 10.988 1.126 -3.399 1.00 0.00 O ATOM 173 CB LEU A 20 8.885 -1.476 -4.090 1.00 0.00 C ATOM 174 CG LEU A 20 9.210 -2.864 -4.749 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.935 -3.528 -5.323 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.302 -2.783 -5.854 1.00 0.00 C ATOM 0 H LEU A 20 8.559 -1.981 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 20 10.859 -1.277 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.878 -1.532 -3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.864 -0.728 -4.883 1.00 0.00 H new ATOM 0 HG LEU A 20 9.610 -3.481 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.195 -4.487 -5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.214 -3.686 -4.521 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.497 -2.879 -6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.477 -3.777 -6.266 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.968 -2.115 -6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.228 -2.401 -5.424 1.00 0.00 H new ATOM 177 N HIS A 21 8.896 1.336 -2.505 1.00 0.00 N ATOM 178 CA HIS A 21 8.740 2.801 -2.659 1.00 0.00 C ATOM 179 C HIS A 21 8.080 3.254 -1.332 1.00 0.00 C ATOM 180 O HIS A 21 6.905 2.946 -1.085 1.00 0.00 O ATOM 181 CB HIS A 21 7.866 3.120 -3.909 1.00 0.00 C ATOM 182 CG HIS A 21 8.607 3.043 -5.239 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.411 4.051 -5.745 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.543 1.968 -6.142 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.777 3.482 -6.937 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.309 2.236 -7.263 1.00 0.00 N ATOM 0 H HIS A 21 8.112 0.904 -2.016 1.00 0.00 H new ATOM 0 HA HIS A 21 9.680 3.326 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.026 2.426 -3.935 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.449 4.121 -3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.977 1.062 -5.984 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.430 4.012 -7.615 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.477 1.669 -8.094 1.00 0.00 H new ATOM 187 N ALA A 22 8.875 3.931 -0.478 1.00 0.00 N ATOM 188 CA ALA A 22 8.432 4.400 0.864 1.00 0.00 C ATOM 189 C ALA A 22 7.557 5.688 0.896 1.00 0.00 C ATOM 190 O ALA A 22 6.568 5.677 1.636 1.00 0.00 O ATOM 191 CB ALA A 22 9.668 4.487 1.774 1.00 0.00 C ATOM 0 H ALA A 22 9.843 4.171 -0.693 1.00 0.00 H new ATOM 0 HA ALA A 22 7.728 3.658 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.367 4.829 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.130 3.503 1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.384 5.190 1.349 1.00 0.00 H new