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+ -148:sc= 0.925 (180deg=0.013) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.604 USER MOD Single : A 1 TYR OH : rot -30:sc= 0.898 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 49:sc= 0.256 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 -9.026 -0.893 0.877 1.00 0.00 N ATOM 5 CA TYR A 1 -8.586 -0.319 2.178 1.00 0.00 C ATOM 6 C TYR A 1 -7.957 1.070 1.909 1.00 0.00 C ATOM 7 O TYR A 1 -6.768 1.154 1.571 1.00 0.00 O ATOM 8 CB TYR A 1 -7.604 -1.307 2.884 1.00 0.00 C ATOM 9 CG TYR A 1 -6.243 -1.644 2.210 1.00 0.00 C ATOM 10 CD1 TYR A 1 -6.188 -2.517 1.129 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.057 -1.102 2.690 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.975 -3.012 0.703 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.849 -1.614 2.270 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.812 -2.589 1.299 1.00 0.00 C ATOM 15 OH TYR A 1 -2.620 -3.110 0.888 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.869 -1.484 1.026 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.255 -0.122 0.217 1.00 0.00 H new ATOM 0 H3 TYR A 1 -8.262 -1.474 0.478 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.428 -0.181 2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.388 -0.902 3.873 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.136 -2.246 3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.097 -2.807 0.623 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.082 -0.281 3.391 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.938 -3.733 -0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.929 -1.250 2.703 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.756 -4.027 0.570 1.00 0.00 H new ATOM 16 N THR A 2 -8.737 2.171 2.028 1.00 0.00 N ATOM 17 CA THR A 2 -8.284 3.520 1.576 1.00 0.00 C ATOM 18 C THR A 2 -7.279 4.083 2.632 1.00 0.00 C ATOM 19 O THR A 2 -7.626 4.273 3.803 1.00 0.00 O ATOM 20 CB THR A 2 -9.457 4.516 1.338 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.643 3.855 0.905 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.196 5.641 0.320 1.00 0.00 C ATOM 0 H THR A 2 -9.675 2.159 2.428 1.00 0.00 H new ATOM 0 HA THR A 2 -7.798 3.407 0.607 1.00 0.00 H new ATOM 0 HB THR A 2 -9.567 4.968 2.324 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.354 4.515 0.769 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.082 6.270 0.238 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.352 6.245 0.653 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.969 5.206 -0.653 1.00 0.00 H new ATOM 23 N VAL A 3 -6.075 4.322 2.125 1.00 0.00 N ATOM 24 CA VAL A 3 -4.951 4.984 2.871 1.00 0.00 C ATOM 25 C VAL A 3 -4.862 6.371 2.095 1.00 0.00 C ATOM 26 O VAL A 3 -4.357 6.303 0.965 1.00 0.00 O ATOM 27 CB VAL A 3 -3.570 4.217 2.974 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.494 4.913 3.867 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.626 2.714 3.383 1.00 0.00 C ATOM 0 H VAL A 3 -5.823 4.066 1.170 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.161 5.046 3.939 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.271 4.264 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.584 4.313 3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.273 5.902 3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.873 5.011 4.884 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.615 2.308 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.087 2.621 4.366 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.215 2.160 2.653 1.00 0.00 H new ATOM 30 N PRO A 4 -5.344 7.599 2.538 1.00 0.00 N ATOM 31 CA PRO A 4 -5.348 8.844 1.710 1.00 0.00 C ATOM 32 C PRO A 4 -6.282 8.668 0.472 1.00 0.00 C ATOM 33 O PRO A 4 -7.511 8.632 0.608 1.00 0.00 O ATOM 34 CB PRO A 4 -5.766 9.949 2.699 1.00 0.00 C ATOM 35 CG PRO A 4 -6.483 9.237 3.844 1.00 0.00 C ATOM 36 CD PRO A 4 -5.778 7.888 3.918 1.00 0.00 C ATOM 0 HA PRO A 4 -4.386 9.097 1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.897 10.497 3.063 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.422 10.675 2.219 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.393 9.789 4.779 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.548 9.123 3.642 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.927 7.926 4.598 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.449 7.113 4.290 1.00 0.00 H new ATOM 37 N SER A 5 -5.635 8.461 -0.691 1.00 0.00 N ATOM 38 CA SER A 5 -6.289 7.973 -1.937 1.00 0.00 C ATOM 39 C SER A 5 -5.561 6.679 -2.444 1.00 0.00 C ATOM 40 O SER A 5 -4.937 6.659 -3.514 1.00 0.00 O ATOM 41 CB SER A 5 -6.330 9.146 -2.936 1.00 0.00 C ATOM 42 OG SER A 5 -5.011 9.506 -3.327 1.00 0.00 O ATOM 0 H SER A 5 -4.635 8.627 -0.801 1.00 0.00 H new ATOM 0 HA SER A 5 -7.322 7.662 -1.778 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.913 8.866 -3.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.829 10.002 -2.482 1.00 0.00 H new ATOM 0 HG SER A 5 -4.518 8.702 -3.593 1.00 0.00 H new ATOM 62 N THR A 7 -6.765 2.679 -2.039 1.00 0.00 N ATOM 63 CA THR A 7 -7.531 1.439 -1.798 1.00 0.00 C ATOM 64 C THR A 7 -6.845 0.382 -2.723 1.00 0.00 C ATOM 65 O THR A 7 -7.163 0.349 -3.919 1.00 0.00 O ATOM 66 CB THR A 7 -9.068 1.678 -1.980 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.734 0.501 -1.566 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.673 2.050 -3.358 1.00 0.00 C ATOM 0 HA THR A 7 -7.503 1.068 -0.774 1.00 0.00 H new ATOM 0 HB THR A 7 -9.215 2.586 -1.395 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.702 0.620 -1.667 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.752 2.170 -3.261 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.234 2.984 -3.708 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.459 1.258 -4.075 1.00 0.00 H new ATOM 69 N PHE A 8 -5.877 -0.409 -2.191 1.00 0.00 N ATOM 70 CA PHE A 8 -4.958 -1.265 -3.013 1.00 0.00 C ATOM 71 C PHE A 8 -5.709 -2.578 -3.459 1.00 0.00 C ATOM 72 O PHE A 8 -6.441 -2.500 -4.450 1.00 0.00 O ATOM 73 CB PHE A 8 -3.549 -1.439 -2.335 1.00 0.00 C ATOM 74 CG PHE A 8 -2.746 -0.243 -1.783 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.058 0.256 -0.524 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.605 0.220 -2.430 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.214 1.152 0.095 1.00 0.00 C ATOM 78 CE2 PHE A 8 -0.775 1.131 -1.811 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.081 1.601 -0.552 1.00 0.00 C ATOM 0 H PHE A 8 -5.706 -0.477 -1.188 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.699 -0.765 -3.946 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.684 -2.134 -1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.910 -1.935 -3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.965 -0.060 -0.029 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.368 -0.136 -3.422 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.440 1.504 1.091 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.116 1.477 -2.314 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.434 2.320 -0.072 1.00 0.00 H new ATOM 80 N SER A 9 -5.566 -3.716 -2.739 1.00 0.00 N ATOM 81 CA SER A 9 -6.359 -4.952 -2.903 1.00 0.00 C ATOM 82 C SER A 9 -6.800 -5.266 -1.470 1.00 0.00 C ATOM 83 O SER A 9 -7.874 -4.765 -1.112 1.00 0.00 O ATOM 84 CB SER A 9 -5.617 -6.011 -3.753 1.00 0.00 C ATOM 85 OG SER A 9 -5.317 -5.492 -5.042 1.00 0.00 O ATOM 0 H SER A 9 -4.868 -3.799 -2.000 1.00 0.00 H new ATOM 0 HA SER A 9 -7.258 -4.887 -3.516 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.697 -6.309 -3.251 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.232 -6.906 -3.849 1.00 0.00 H new ATOM 0 HG SER A 9 -4.846 -6.173 -5.567 1.00 0.00 H new ATOM 86 N ARG A 10 -6.052 -6.051 -0.641 1.00 0.00 N ATOM 87 CA ARG A 10 -6.554 -6.521 0.680 1.00 0.00 C ATOM 88 C ARG A 10 -5.470 -6.403 1.803 1.00 0.00 C ATOM 89 O ARG A 10 -5.630 -5.543 2.677 1.00 0.00 O ATOM 90 CB ARG A 10 -7.454 -7.791 0.496 1.00 0.00 C ATOM 91 CG ARG A 10 -6.770 -9.164 0.432 1.00 0.00 C ATOM 92 CD ARG A 10 -7.681 -10.392 0.236 1.00 0.00 C ATOM 93 NE ARG A 10 -8.113 -10.588 -1.177 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.711 -11.695 -1.688 1.00 0.00 C ATOM 95 NH1 ARG A 10 -9.020 -12.811 -1.011 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.017 -11.670 -2.972 1.00 0.00 N ATOM 0 H ARG A 10 -5.108 -6.368 -0.864 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.282 -5.851 1.138 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.169 -7.814 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.028 -7.662 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.048 -9.145 -0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.206 -9.305 1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.154 -11.284 0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.564 -10.285 0.867 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.943 -9.816 -1.822 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.804 -12.880 -0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.471 -13.590 -1.491 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.803 -10.844 -3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.467 -12.476 -3.405 1.00 0.00 H new ATOM 97 N SER A 11 -4.389 -7.219 1.772 1.00 0.00 N ATOM 98 CA SER A 11 -3.203 -7.096 2.684 1.00 0.00 C ATOM 99 C SER A 11 -1.816 -7.292 2.010 1.00 0.00 C ATOM 100 O SER A 11 -0.872 -6.629 2.454 1.00 0.00 O ATOM 101 CB SER A 11 -3.349 -8.040 3.897 1.00 0.00 C ATOM 102 OG SER A 11 -2.336 -7.782 4.860 1.00 0.00 O ATOM 0 H SER A 11 -4.305 -7.991 1.111 1.00 0.00 H new ATOM 0 HA SER A 11 -3.213 -6.055 3.008 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.331 -7.908 4.351 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.288 -9.077 3.566 1.00 0.00 H new ATOM 0 HG SER A 11 -2.446 -8.389 5.621 1.00 0.00 H new ATOM 103 N ASP A 12 -1.689 -8.152 0.972 1.00 0.00 N ATOM 104 CA ASP A 12 -0.444 -8.329 0.162 1.00 0.00 C ATOM 105 C ASP A 12 0.216 -7.077 -0.490 1.00 0.00 C ATOM 106 O ASP A 12 1.434 -7.109 -0.679 1.00 0.00 O ATOM 107 CB ASP A 12 -0.732 -9.422 -0.902 1.00 0.00 C ATOM 108 CG ASP A 12 0.499 -10.154 -1.446 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.135 -10.913 -0.682 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.832 -9.970 -2.637 1.00 0.00 O ATOM 0 H ASP A 12 -2.453 -8.753 0.664 1.00 0.00 H new ATOM 0 HA ASP A 12 0.321 -8.609 0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.408 -10.158 -0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.258 -8.961 -1.738 1.00 0.00 H new ATOM 111 N GLU A 13 -0.574 -6.043 -0.826 1.00 0.00 N ATOM 112 CA GLU A 13 -0.137 -4.890 -1.660 1.00 0.00 C ATOM 113 C GLU A 13 0.691 -3.845 -0.846 1.00 0.00 C ATOM 114 O GLU A 13 1.876 -3.730 -1.152 1.00 0.00 O ATOM 115 CB GLU A 13 -1.346 -4.262 -2.402 1.00 0.00 C ATOM 116 CG GLU A 13 -2.189 -5.051 -3.422 1.00 0.00 C ATOM 117 CD GLU A 13 -1.502 -5.304 -4.761 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.312 -4.338 -5.531 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.150 -6.469 -5.046 1.00 0.00 O ATOM 0 H GLU A 13 -1.547 -5.975 -0.527 1.00 0.00 H new ATOM 0 HA GLU A 13 0.547 -5.267 -2.420 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.035 -3.909 -1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.970 -3.381 -2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.461 -6.011 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.117 -4.508 -3.603 1.00 0.00 H new ATOM 120 N LEU A 14 0.139 -3.136 0.180 1.00 0.00 N ATOM 121 CA LEU A 14 0.877 -2.160 1.052 1.00 0.00 C ATOM 122 C LEU A 14 2.222 -2.685 1.667 1.00 0.00 C ATOM 123 O LEU A 14 3.206 -1.937 1.640 1.00 0.00 O ATOM 124 CB LEU A 14 -0.160 -1.567 2.075 1.00 0.00 C ATOM 125 CG LEU A 14 0.237 -0.423 3.079 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.550 0.959 2.438 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.793 -0.240 4.223 1.00 0.00 C ATOM 0 H LEU A 14 -0.845 -3.224 0.432 1.00 0.00 H new ATOM 0 HA LEU A 14 1.268 -1.350 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.004 -1.198 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.526 -2.401 2.674 1.00 0.00 H new ATOM 0 HG LEU A 14 1.178 -0.790 3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.811 1.672 3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.385 0.858 1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.327 1.317 1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.465 0.563 4.883 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.765 0.012 3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.874 -1.167 4.791 1.00 0.00 H new ATOM 128 N ALA A 15 2.241 -3.943 2.154 1.00 0.00 N ATOM 129 CA ALA A 15 3.482 -4.675 2.525 1.00 0.00 C ATOM 130 C ALA A 15 4.476 -5.036 1.374 1.00 0.00 C ATOM 131 O ALA A 15 5.683 -5.048 1.638 1.00 0.00 O ATOM 132 CB ALA A 15 3.002 -5.931 3.274 1.00 0.00 C ATOM 0 H ALA A 15 1.392 -4.488 2.304 1.00 0.00 H new ATOM 0 HA ALA A 15 4.097 -4.006 3.127 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.864 -6.524 3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.434 -5.634 4.156 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.368 -6.526 2.617 1.00 0.00 H new ATOM 133 N LYS A 16 3.984 -5.276 0.132 1.00 0.00 N ATOM 134 CA LYS A 16 4.803 -5.366 -1.118 1.00 0.00 C ATOM 135 C LYS A 16 5.392 -3.953 -1.520 1.00 0.00 C ATOM 136 O LYS A 16 6.619 -3.829 -1.583 1.00 0.00 O ATOM 137 CB LYS A 16 3.916 -6.142 -2.152 1.00 0.00 C ATOM 138 CG LYS A 16 4.471 -6.364 -3.577 1.00 0.00 C ATOM 139 CD LYS A 16 3.603 -7.275 -4.470 1.00 0.00 C ATOM 140 CE LYS A 16 4.167 -7.466 -5.886 1.00 0.00 C ATOM 141 NZ LYS A 16 3.288 -8.348 -6.671 1.00 0.00 N ATOM 0 H LYS A 16 2.988 -5.416 -0.039 1.00 0.00 H new ATOM 0 HA LYS A 16 5.726 -5.937 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.691 -7.120 -1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.970 -5.609 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.580 -5.396 -4.065 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.469 -6.796 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.504 -8.250 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.601 -6.852 -4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.260 -6.499 -6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.168 -7.894 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.681 -8.469 -7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.220 -9.275 -6.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.341 -7.924 -6.737 1.00 0.00 H new ATOM 142 N LEU A 17 4.527 -2.930 -1.720 1.00 0.00 N ATOM 143 CA LEU A 17 4.878 -1.555 -2.121 1.00 0.00 C ATOM 144 C LEU A 17 5.716 -0.724 -1.098 1.00 0.00 C ATOM 145 O LEU A 17 6.537 0.046 -1.608 1.00 0.00 O ATOM 146 CB LEU A 17 3.620 -0.783 -2.629 1.00 0.00 C ATOM 147 CG LEU A 17 2.886 -1.167 -3.977 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.031 -2.466 -3.922 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.993 -0.015 -4.511 1.00 0.00 C ATOM 0 H LEU A 17 3.521 -3.051 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 17 5.576 -1.685 -2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.874 -0.843 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.908 0.265 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 17 3.715 -1.355 -4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.571 -2.640 -4.895 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.670 -3.311 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.253 -2.358 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.511 -0.328 -5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.232 0.228 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.608 0.864 -4.701 1.00 0.00 H new ATOM 150 N LEU A 18 5.561 -0.829 0.258 1.00 0.00 N ATOM 151 CA LEU A 18 6.383 -0.024 1.228 1.00 0.00 C ATOM 152 C LEU A 18 7.922 -0.296 1.236 1.00 0.00 C ATOM 153 O LEU A 18 8.667 0.683 1.348 1.00 0.00 O ATOM 154 CB LEU A 18 5.786 -0.061 2.676 1.00 0.00 C ATOM 155 CG LEU A 18 4.453 0.741 2.939 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.690 0.196 4.166 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.612 2.282 3.058 1.00 0.00 C ATOM 0 H LEU A 18 4.886 -1.452 0.702 1.00 0.00 H new ATOM 0 HA LEU A 18 6.304 0.989 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.608 -1.104 2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.545 0.315 3.362 1.00 0.00 H new ATOM 0 HG LEU A 18 3.870 0.573 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.778 0.775 4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.433 -0.850 3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.320 0.278 5.052 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.637 2.736 3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.280 2.516 3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.031 2.677 2.132 1.00 0.00 H new ATOM 158 N ARG A 19 8.379 -1.566 1.089 1.00 0.00 N ATOM 159 CA ARG A 19 9.821 -1.916 0.851 1.00 0.00 C ATOM 160 C ARG A 19 10.405 -1.408 -0.517 1.00 0.00 C ATOM 161 O ARG A 19 11.562 -0.973 -0.502 1.00 0.00 O ATOM 162 CB ARG A 19 10.086 -3.443 1.031 1.00 0.00 C ATOM 163 CG ARG A 19 10.067 -3.987 2.487 1.00 0.00 C ATOM 164 CD ARG A 19 10.318 -5.497 2.596 1.00 0.00 C ATOM 165 NE ARG A 19 10.265 -5.926 4.021 1.00 0.00 N ATOM 166 CZ ARG A 19 11.325 -6.199 4.829 1.00 0.00 C ATOM 167 NH1 ARG A 19 12.619 -6.130 4.484 1.00 0.00 N ATOM 168 NH2 ARG A 19 11.054 -6.568 6.067 1.00 0.00 N ATOM 0 H ARG A 19 7.767 -2.381 1.130 1.00 0.00 H new ATOM 0 HA ARG A 19 10.362 -1.369 1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.339 -3.988 0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.058 -3.674 0.594 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.823 -3.461 3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.101 -3.757 2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.571 -6.040 2.017 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.291 -5.743 2.171 1.00 0.00 H new ATOM 0 HE ARG A 19 9.338 -6.026 4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.881 -5.851 3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.342 -6.356 5.167 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.085 -6.637 6.378 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.814 -6.784 6.713 1.00 0.00 H new ATOM 169 N LEU A 20 9.637 -1.432 -1.640 1.00 0.00 N ATOM 170 CA LEU A 20 10.015 -0.768 -2.928 1.00 0.00 C ATOM 171 C LEU A 20 10.052 0.798 -2.889 1.00 0.00 C ATOM 172 O LEU A 20 11.070 1.364 -3.299 1.00 0.00 O ATOM 173 CB LEU A 20 9.122 -1.307 -4.114 1.00 0.00 C ATOM 174 CG LEU A 20 9.532 -2.659 -4.799 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.308 -3.361 -5.437 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.656 -2.496 -5.862 1.00 0.00 C ATOM 0 H LEU A 20 8.738 -1.911 -1.682 1.00 0.00 H new ATOM 0 HA LEU A 20 11.054 -1.049 -3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.104 -1.419 -3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.095 -0.538 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 20 9.932 -3.282 -3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.626 -4.294 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.568 -3.574 -4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.868 -2.710 -6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.890 -3.468 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.318 -1.820 -6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.548 -2.085 -5.389 1.00 0.00 H new ATOM 177 N HIS A 21 8.952 1.454 -2.443 1.00 0.00 N ATOM 178 CA HIS A 21 8.729 2.913 -2.564 1.00 0.00 C ATOM 179 C HIS A 21 8.034 3.303 -1.237 1.00 0.00 C ATOM 180 O HIS A 21 6.873 2.935 -1.010 1.00 0.00 O ATOM 181 CB HIS A 21 7.855 3.217 -3.819 1.00 0.00 C ATOM 182 CG HIS A 21 8.613 3.207 -5.140 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.375 4.262 -5.614 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.608 2.153 -6.070 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.778 3.741 -6.815 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.372 2.483 -7.175 1.00 0.00 N ATOM 0 H HIS A 21 8.181 0.972 -1.980 1.00 0.00 H new ATOM 0 HA HIS A 21 9.645 3.487 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.051 2.483 -3.872 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.387 4.193 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.082 1.218 -5.940 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.411 4.318 -7.473 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.575 1.944 -8.017 1.00 0.00 H new ATOM 187 N ALA A 22 8.786 3.998 -0.358 1.00 0.00 N ATOM 188 CA ALA A 22 8.305 4.417 0.988 1.00 0.00 C ATOM 189 C ALA A 22 7.364 5.657 1.039 1.00 0.00 C ATOM 190 O ALA A 22 6.376 5.578 1.779 1.00 0.00 O ATOM 191 CB ALA A 22 9.526 4.547 1.913 1.00 0.00 C ATOM 0 H ALA A 22 9.744 4.287 -0.555 1.00 0.00 H new ATOM 0 HA ALA A 22 7.634 3.633 1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.199 4.853 2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.036 3.586 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.210 5.294 1.510 1.00 0.00 H new