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+ -167:sc= 0.0897 (180deg=-0.0108) USER MOD Set 1.2: A 7 THR OG1 : rot 74:sc= 1.12 USER MOD Single : A 1 TYR OH : rot 98:sc= 0.96 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 56:sc= 0.214 USER MOD Single : A 9 SER OG : rot 180:sc= -0.526 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 -8.482 -1.929 0.821 1.00 0.00 N ATOM 5 CA TYR A 1 -8.191 -1.060 2.004 1.00 0.00 C ATOM 6 C TYR A 1 -8.397 0.452 1.649 1.00 0.00 C ATOM 7 O TYR A 1 -9.113 0.736 0.687 1.00 0.00 O ATOM 8 CB TYR A 1 -6.792 -1.485 2.556 1.00 0.00 C ATOM 9 CG TYR A 1 -5.539 -1.275 1.666 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.229 -2.243 0.719 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.651 -0.224 1.863 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.992 -2.272 0.124 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.415 -0.246 1.245 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.090 -1.269 0.380 1.00 0.00 C ATOM 15 OH TYR A 1 -1.936 -1.202 -0.350 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.556 -2.920 1.128 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.379 -1.634 0.386 1.00 0.00 H new ATOM 0 H3 TYR A 1 -7.714 -1.838 0.126 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.895 -1.199 2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.628 -0.945 3.489 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.845 -2.545 2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.969 -2.981 0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.926 0.606 2.496 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.730 -3.080 -0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.701 0.541 1.440 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.042 -0.546 -1.070 1.00 0.00 H new ATOM 16 N THR A 2 -7.856 1.436 2.413 1.00 0.00 N ATOM 17 CA THR A 2 -7.799 2.858 2.035 1.00 0.00 C ATOM 18 C THR A 2 -6.556 3.452 2.733 1.00 0.00 C ATOM 19 O THR A 2 -6.385 3.305 3.953 1.00 0.00 O ATOM 20 CB THR A 2 -9.055 3.654 2.531 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.633 3.096 3.709 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.142 3.794 1.476 1.00 0.00 C ATOM 0 H THR A 2 -7.441 1.251 3.326 1.00 0.00 H new ATOM 0 HA THR A 2 -7.762 2.936 0.948 1.00 0.00 H new ATOM 0 HB THR A 2 -8.663 4.646 2.757 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.410 3.630 3.977 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.980 4.355 1.889 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.743 4.322 0.610 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.483 2.805 1.172 1.00 0.00 H new ATOM 23 N VAL A 3 -5.779 4.214 1.942 1.00 0.00 N ATOM 24 CA VAL A 3 -4.699 5.102 2.483 1.00 0.00 C ATOM 25 C VAL A 3 -5.110 6.522 1.894 1.00 0.00 C ATOM 26 O VAL A 3 -4.925 6.643 0.676 1.00 0.00 O ATOM 27 CB VAL A 3 -3.191 4.714 2.218 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.149 5.550 3.025 1.00 0.00 C ATOM 29 CG2 VAL A 3 -2.826 3.211 2.377 1.00 0.00 C ATOM 0 H VAL A 3 -5.868 4.242 0.926 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.670 5.036 3.571 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.121 4.963 1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.142 5.213 2.778 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.252 6.604 2.769 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.324 5.417 4.093 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.765 3.070 2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.042 2.890 3.396 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.414 2.618 1.677 1.00 0.00 H new ATOM 30 N PRO A 4 -5.688 7.581 2.590 1.00 0.00 N ATOM 31 CA PRO A 4 -6.148 8.851 1.946 1.00 0.00 C ATOM 32 C PRO A 4 -7.317 8.560 0.954 1.00 0.00 C ATOM 33 O PRO A 4 -8.438 8.249 1.371 1.00 0.00 O ATOM 34 CB PRO A 4 -6.504 9.767 3.133 1.00 0.00 C ATOM 35 CG PRO A 4 -6.750 8.839 4.319 1.00 0.00 C ATOM 36 CD PRO A 4 -5.801 7.676 4.060 1.00 0.00 C ATOM 0 HA PRO A 4 -5.402 9.340 1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.694 10.465 3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.389 10.364 2.914 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.532 9.332 5.267 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.788 8.509 4.362 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.828 7.854 4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.189 6.750 4.485 1.00 0.00 H new ATOM 37 N SER A 5 -6.962 8.580 -0.345 1.00 0.00 N ATOM 38 CA SER A 5 -7.807 8.048 -1.451 1.00 0.00 C ATOM 39 C SER A 5 -7.001 6.979 -2.268 1.00 0.00 C ATOM 40 O SER A 5 -6.709 7.156 -3.460 1.00 0.00 O ATOM 41 CB SER A 5 -8.330 9.249 -2.261 1.00 0.00 C ATOM 42 OG SER A 5 -7.253 9.916 -2.906 1.00 0.00 O ATOM 0 H SER A 5 -6.075 8.967 -0.667 1.00 0.00 H new ATOM 0 HA SER A 5 -8.684 7.510 -1.091 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.053 8.909 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.853 9.941 -1.601 1.00 0.00 H new ATOM 0 HG SER A 5 -6.758 9.278 -3.461 1.00 0.00 H new ATOM 62 N THR A 7 -7.210 2.832 -2.244 1.00 0.00 N ATOM 63 CA THR A 7 -7.660 1.437 -2.054 1.00 0.00 C ATOM 64 C THR A 7 -6.880 0.579 -3.099 1.00 0.00 C ATOM 65 O THR A 7 -7.117 0.783 -4.299 1.00 0.00 O ATOM 66 CB THR A 7 -9.219 1.321 -2.179 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.559 -0.012 -1.831 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.983 1.640 -3.492 1.00 0.00 C ATOM 0 HA THR A 7 -7.443 1.071 -1.051 1.00 0.00 H new ATOM 0 HB THR A 7 -9.544 2.138 -1.534 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.481 -0.127 -0.861 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.051 1.488 -3.337 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.801 2.676 -3.776 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.634 0.979 -4.286 1.00 0.00 H new ATOM 69 N PHE A 8 -5.964 -0.319 -2.675 1.00 0.00 N ATOM 70 CA PHE A 8 -5.105 -1.106 -3.615 1.00 0.00 C ATOM 71 C PHE A 8 -5.811 -2.507 -3.677 1.00 0.00 C ATOM 72 O PHE A 8 -6.874 -2.556 -4.306 1.00 0.00 O ATOM 73 CB PHE A 8 -3.578 -0.987 -3.261 1.00 0.00 C ATOM 74 CG PHE A 8 -2.888 0.385 -3.054 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.131 1.105 -1.891 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.866 0.804 -3.896 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.312 2.152 -1.529 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.078 1.885 -3.552 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.282 2.542 -2.356 1.00 0.00 C ATOM 0 H PHE A 8 -5.793 -0.524 -1.690 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.039 -0.740 -4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.422 -1.559 -2.346 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.031 -1.498 -4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.970 0.841 -1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.687 0.282 -4.824 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.478 2.668 -0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.299 2.217 -4.222 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.636 3.359 -2.069 1.00 0.00 H new ATOM 80 N SER A 9 -5.304 -3.588 -3.030 1.00 0.00 N ATOM 81 CA SER A 9 -6.002 -4.872 -2.823 1.00 0.00 C ATOM 82 C SER A 9 -5.616 -5.359 -1.421 1.00 0.00 C ATOM 83 O SER A 9 -4.443 -5.514 -1.067 1.00 0.00 O ATOM 84 CB SER A 9 -5.679 -5.932 -3.869 1.00 0.00 C ATOM 85 OG SER A 9 -4.321 -6.331 -3.873 1.00 0.00 O ATOM 0 H SER A 9 -4.367 -3.584 -2.627 1.00 0.00 H new ATOM 0 HA SER A 9 -7.075 -4.708 -2.923 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.305 -6.807 -3.693 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.939 -5.548 -4.855 1.00 0.00 H new ATOM 0 HG SER A 9 -4.182 -7.012 -4.564 1.00 0.00 H new ATOM 86 N ARG A 10 -6.692 -5.590 -0.671 1.00 0.00 N ATOM 87 CA ARG A 10 -6.769 -5.849 0.774 1.00 0.00 C ATOM 88 C ARG A 10 -5.511 -6.360 1.545 1.00 0.00 C ATOM 89 O ARG A 10 -5.242 -7.559 1.676 1.00 0.00 O ATOM 90 CB ARG A 10 -8.051 -6.736 0.982 1.00 0.00 C ATOM 91 CG ARG A 10 -9.248 -6.025 1.661 1.00 0.00 C ATOM 92 CD ARG A 10 -10.502 -6.882 1.929 1.00 0.00 C ATOM 93 NE ARG A 10 -11.349 -7.100 0.719 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.304 -8.172 -0.115 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.489 -9.231 0.002 1.00 0.00 N ATOM 96 NH2 ARG A 10 -12.141 -8.172 -1.135 1.00 0.00 N ATOM 0 H ARG A 10 -7.620 -5.603 -1.094 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.827 -4.875 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.375 -7.109 0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.778 -7.604 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.906 -5.616 2.612 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.540 -5.180 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.192 -7.850 2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.103 -6.400 2.700 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.028 -6.373 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.824 -9.280 0.774 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.534 -9.987 -0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.782 -7.390 -1.268 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.147 -8.954 -1.790 1.00 0.00 H new ATOM 97 N SER A 11 -4.776 -5.348 2.047 1.00 0.00 N ATOM 98 CA SER A 11 -3.522 -5.474 2.874 1.00 0.00 C ATOM 99 C SER A 11 -2.255 -6.063 2.202 1.00 0.00 C ATOM 100 O SER A 11 -1.168 -5.569 2.522 1.00 0.00 O ATOM 101 CB SER A 11 -3.709 -6.119 4.269 1.00 0.00 C ATOM 102 OG SER A 11 -4.773 -5.478 4.960 1.00 0.00 O ATOM 0 H SER A 11 -5.036 -4.374 1.891 1.00 0.00 H new ATOM 0 HA SER A 11 -3.320 -4.410 2.995 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.922 -7.183 4.162 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.787 -6.035 4.845 1.00 0.00 H new ATOM 0 HG SER A 11 -4.887 -5.892 5.841 1.00 0.00 H new ATOM 103 N ASP A 12 -2.366 -7.061 1.295 1.00 0.00 N ATOM 104 CA ASP A 12 -1.235 -7.594 0.466 1.00 0.00 C ATOM 105 C ASP A 12 -0.276 -6.596 -0.256 1.00 0.00 C ATOM 106 O ASP A 12 0.896 -6.941 -0.436 1.00 0.00 O ATOM 107 CB ASP A 12 -1.832 -8.626 -0.535 1.00 0.00 C ATOM 108 CG ASP A 12 -0.851 -9.683 -1.053 1.00 0.00 C ATOM 109 OD1 ASP A 12 -0.700 -10.735 -0.396 1.00 0.00 O ATOM 110 OD2 ASP A 12 -0.231 -9.460 -2.116 1.00 0.00 O ATOM 0 H ASP A 12 -3.251 -7.532 1.108 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.548 -8.029 1.192 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.666 -9.135 -0.052 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.240 -8.085 -1.388 1.00 0.00 H new ATOM 111 N GLU A 13 -0.790 -5.426 -0.668 1.00 0.00 N ATOM 112 CA GLU A 13 -0.079 -4.471 -1.559 1.00 0.00 C ATOM 113 C GLU A 13 0.823 -3.463 -0.801 1.00 0.00 C ATOM 114 O GLU A 13 1.947 -3.300 -1.275 1.00 0.00 O ATOM 115 CB GLU A 13 -1.088 -3.705 -2.465 1.00 0.00 C ATOM 116 CG GLU A 13 -1.959 -4.453 -3.483 1.00 0.00 C ATOM 117 CD GLU A 13 -1.227 -4.965 -4.722 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.013 -4.174 -5.665 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.862 -6.161 -4.755 1.00 0.00 O ATOM 0 H GLU A 13 -1.719 -5.106 -0.394 1.00 0.00 H new ATOM 0 HA GLU A 13 0.583 -5.079 -2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.764 -3.163 -1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.518 -2.959 -3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.426 -5.301 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.762 -3.790 -3.805 1.00 0.00 H new ATOM 120 N LEU A 14 0.384 -2.766 0.287 1.00 0.00 N ATOM 121 CA LEU A 14 1.227 -1.771 1.028 1.00 0.00 C ATOM 122 C LEU A 14 2.471 -2.367 1.753 1.00 0.00 C ATOM 123 O LEU A 14 3.514 -1.713 1.792 1.00 0.00 O ATOM 124 CB LEU A 14 0.336 -0.888 1.977 1.00 0.00 C ATOM 125 CG LEU A 14 0.679 0.642 2.111 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.306 1.494 0.858 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.007 1.253 3.364 1.00 0.00 C ATOM 0 H LEU A 14 -0.553 -2.874 0.674 1.00 0.00 H new ATOM 0 HA LEU A 14 1.665 -1.128 0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.696 -0.969 1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.376 -1.326 2.974 1.00 0.00 H new ATOM 0 HG LEU A 14 1.764 0.680 2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.575 2.536 1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.848 1.120 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.766 1.422 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.260 2.311 3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.075 1.143 3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.362 0.736 4.256 1.00 0.00 H new ATOM 128 N ALA A 15 2.330 -3.603 2.272 1.00 0.00 N ATOM 129 CA ALA A 15 3.441 -4.460 2.755 1.00 0.00 C ATOM 130 C ALA A 15 4.480 -4.926 1.687 1.00 0.00 C ATOM 131 O ALA A 15 5.681 -4.859 1.962 1.00 0.00 O ATOM 132 CB ALA A 15 2.729 -5.687 3.370 1.00 0.00 C ATOM 0 H ALA A 15 1.418 -4.048 2.371 1.00 0.00 H new ATOM 0 HA ALA A 15 4.054 -3.880 3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.473 -6.383 3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.079 -5.361 4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.132 -6.183 2.605 1.00 0.00 H new ATOM 133 N LYS A 16 4.006 -5.348 0.492 1.00 0.00 N ATOM 134 CA LYS A 16 4.818 -5.607 -0.725 1.00 0.00 C ATOM 135 C LYS A 16 5.497 -4.310 -1.312 1.00 0.00 C ATOM 136 O LYS A 16 6.688 -4.358 -1.634 1.00 0.00 O ATOM 137 CB LYS A 16 3.856 -6.340 -1.727 1.00 0.00 C ATOM 138 CG LYS A 16 3.594 -7.870 -1.584 1.00 0.00 C ATOM 139 CD LYS A 16 4.676 -8.867 -2.066 1.00 0.00 C ATOM 140 CE LYS A 16 4.732 -9.166 -3.577 1.00 0.00 C ATOM 141 NZ LYS A 16 5.797 -10.139 -3.871 1.00 0.00 N ATOM 0 H LYS A 16 3.013 -5.524 0.341 1.00 0.00 H new ATOM 0 HA LYS A 16 5.680 -6.234 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.889 -5.840 -1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.245 -6.171 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.405 -8.074 -0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.674 -8.098 -2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.650 -8.483 -1.761 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.526 -9.810 -1.540 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.771 -9.557 -3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.911 -8.244 -4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.821 -10.329 -4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.714 -9.752 -3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.610 -11.024 -3.358 1.00 0.00 H new ATOM 142 N LEU A 17 4.749 -3.182 -1.374 1.00 0.00 N ATOM 143 CA LEU A 17 5.172 -1.869 -1.895 1.00 0.00 C ATOM 144 C LEU A 17 6.123 -1.066 -0.963 1.00 0.00 C ATOM 145 O LEU A 17 7.045 -0.471 -1.528 1.00 0.00 O ATOM 146 CB LEU A 17 3.957 -1.003 -2.353 1.00 0.00 C ATOM 147 CG LEU A 17 3.038 -1.518 -3.535 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.562 -1.061 -3.415 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.569 -1.230 -4.960 1.00 0.00 C ATOM 0 H LEU A 17 3.784 -3.168 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 17 5.775 -2.109 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.317 -0.851 -1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.342 -0.025 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 17 3.077 -2.600 -3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.991 -1.450 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.139 -1.439 -2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.517 0.028 -3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.867 -1.622 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.676 -0.154 -5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.539 -1.710 -5.091 1.00 0.00 H new ATOM 150 N LEU A 18 5.929 -1.007 0.390 1.00 0.00 N ATOM 151 CA LEU A 18 6.774 -0.166 1.307 1.00 0.00 C ATOM 152 C LEU A 18 8.296 -0.514 1.361 1.00 0.00 C ATOM 153 O LEU A 18 9.094 0.426 1.438 1.00 0.00 O ATOM 154 CB LEU A 18 6.137 -0.065 2.737 1.00 0.00 C ATOM 155 CG LEU A 18 4.843 0.831 2.895 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.950 0.383 4.075 1.00 0.00 C ATOM 157 CD2 LEU A 18 5.107 2.358 2.978 1.00 0.00 C ATOM 0 H LEU A 18 5.197 -1.529 0.872 1.00 0.00 H new ATOM 0 HA LEU A 18 6.765 0.821 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.891 -1.074 3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.897 0.318 3.418 1.00 0.00 H new ATOM 0 HG LEU A 18 4.308 0.664 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.077 1.032 4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.627 -0.646 3.917 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.516 0.447 5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.159 2.886 3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.740 2.571 3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.607 2.691 2.068 1.00 0.00 H new ATOM 158 N ARG A 19 8.675 -1.814 1.281 1.00 0.00 N ATOM 159 CA ARG A 19 10.093 -2.259 1.061 1.00 0.00 C ATOM 160 C ARG A 19 10.676 -1.895 -0.351 1.00 0.00 C ATOM 161 O ARG A 19 11.864 -1.558 -0.389 1.00 0.00 O ATOM 162 CB ARG A 19 10.276 -3.781 1.349 1.00 0.00 C ATOM 163 CG ARG A 19 10.249 -4.214 2.840 1.00 0.00 C ATOM 164 CD ARG A 19 10.417 -5.721 3.059 1.00 0.00 C ATOM 165 NE ARG A 19 10.372 -6.041 4.509 1.00 0.00 N ATOM 166 CZ ARG A 19 10.171 -7.267 5.057 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.974 -8.412 4.385 1.00 0.00 N ATOM 168 NH2 ARG A 19 10.166 -7.340 6.375 1.00 0.00 N ATOM 0 H ARG A 19 8.016 -2.588 1.366 1.00 0.00 H new ATOM 0 HA ARG A 19 10.674 -1.688 1.785 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.492 -4.324 0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.227 -4.097 0.919 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.042 -3.690 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.304 -3.897 3.282 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.628 -6.261 2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.365 -6.053 2.636 1.00 0.00 H new ATOM 0 HE ARG A 19 10.505 -5.264 5.156 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.966 -8.410 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.832 -9.284 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.309 -6.498 6.933 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.019 -8.238 6.835 1.00 0.00 H new ATOM 169 N LEU A 20 9.881 -1.930 -1.459 1.00 0.00 N ATOM 170 CA LEU A 20 10.288 -1.386 -2.795 1.00 0.00 C ATOM 171 C LEU A 20 10.450 0.171 -2.863 1.00 0.00 C ATOM 172 O LEU A 20 11.503 0.627 -3.320 1.00 0.00 O ATOM 173 CB LEU A 20 9.337 -1.933 -3.931 1.00 0.00 C ATOM 174 CG LEU A 20 9.632 -3.356 -4.527 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.348 -4.003 -5.101 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.747 -3.353 -5.610 1.00 0.00 C ATOM 0 H LEU A 20 8.944 -2.333 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 20 11.298 -1.759 -2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.320 -1.941 -3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.355 -1.218 -4.753 1.00 0.00 H new ATOM 0 HG LEU A 20 9.997 -3.952 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.586 -4.987 -5.506 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.607 -4.106 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.946 -3.372 -5.894 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.899 -4.368 -5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.450 -2.708 -6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.675 -2.982 -5.176 1.00 0.00 H new ATOM 177 N HIS A 21 9.412 0.941 -2.454 1.00 0.00 N ATOM 178 CA HIS A 21 9.301 2.401 -2.672 1.00 0.00 C ATOM 179 C HIS A 21 8.638 2.930 -1.375 1.00 0.00 C ATOM 180 O HIS A 21 7.453 2.665 -1.128 1.00 0.00 O ATOM 181 CB HIS A 21 8.448 2.692 -3.945 1.00 0.00 C ATOM 182 CG HIS A 21 9.197 2.534 -5.262 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.038 3.494 -5.803 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.105 1.426 -6.120 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.393 2.866 -6.967 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.888 1.622 -7.244 1.00 0.00 N ATOM 0 H HIS A 21 8.612 0.554 -1.953 1.00 0.00 H new ATOM 0 HA HIS A 21 10.259 2.889 -2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.587 2.023 -3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.061 3.709 -3.882 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.508 0.546 -5.930 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.066 3.347 -7.662 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.045 1.015 -8.048 1.00 0.00 H new ATOM 187 N ALA A 22 9.441 3.622 -0.541 1.00 0.00 N ATOM 188 CA ALA A 22 8.993 4.172 0.769 1.00 0.00 C ATOM 189 C ALA A 22 8.148 5.480 0.725 1.00 0.00 C ATOM 190 O ALA A 22 7.158 5.532 1.464 1.00 0.00 O ATOM 191 CB ALA A 22 10.218 4.278 1.689 1.00 0.00 C ATOM 0 H ALA A 22 10.420 3.819 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 22 8.266 3.467 1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.913 4.679 2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.655 3.289 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.956 4.941 1.237 1.00 0.00 H new