USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=8 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+ -151:sc= 1.03 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.671 USER MOD Single : A 1 TYR OH : rot 0:sc= 0.869 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0244 USER MOD Single : A 5 SER OG : rot 55:sc= 0.221 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+ -117:sc= 0.0127 (180deg=-0.0394) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 4 N TYR A 1 -9.059 -0.941 0.842 1.00 0.00 N ATOM 5 CA TYR A 1 -8.630 -0.396 2.159 1.00 0.00 C ATOM 6 C TYR A 1 -7.971 0.990 1.961 1.00 0.00 C ATOM 7 O TYR A 1 -6.809 1.060 1.532 1.00 0.00 O ATOM 8 CB TYR A 1 -7.687 -1.413 2.859 1.00 0.00 C ATOM 9 CG TYR A 1 -6.320 -1.749 2.202 1.00 0.00 C ATOM 10 CD1 TYR A 1 -6.246 -2.671 1.168 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.150 -1.149 2.649 1.00 0.00 C ATOM 12 CE1 TYR A 1 -5.023 -3.182 0.788 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.930 -1.664 2.266 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.870 -2.702 1.364 1.00 0.00 C ATOM 15 OH TYR A 1 -2.666 -3.233 1.000 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.882 -1.562 0.975 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.316 -0.157 0.209 1.00 0.00 H new ATOM 0 H3 TYR A 1 -8.279 -1.485 0.421 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.492 -0.251 2.810 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.486 -1.038 3.863 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.236 -2.348 2.971 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.145 -2.988 0.661 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.196 -0.283 3.293 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.971 -3.958 0.039 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.019 -1.252 2.675 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.807 -3.934 0.330 1.00 0.00 H new ATOM 16 N THR A 2 -8.690 2.096 2.257 1.00 0.00 N ATOM 17 CA THR A 2 -8.228 3.472 1.940 1.00 0.00 C ATOM 18 C THR A 2 -7.067 3.898 2.871 1.00 0.00 C ATOM 19 O THR A 2 -7.204 3.865 4.101 1.00 0.00 O ATOM 20 CB THR A 2 -9.376 4.526 2.088 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.244 4.223 3.176 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.211 4.741 0.832 1.00 0.00 C ATOM 0 H THR A 2 -9.599 2.064 2.718 1.00 0.00 H new ATOM 0 HA THR A 2 -7.893 3.447 0.903 1.00 0.00 H new ATOM 0 HB THR A 2 -8.845 5.458 2.282 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.945 4.905 3.235 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.980 5.487 1.030 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.568 5.088 0.023 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.682 3.802 0.543 1.00 0.00 H new ATOM 23 N VAL A 3 -5.975 4.340 2.226 1.00 0.00 N ATOM 24 CA VAL A 3 -4.847 5.039 2.913 1.00 0.00 C ATOM 25 C VAL A 3 -4.707 6.357 2.028 1.00 0.00 C ATOM 26 O VAL A 3 -4.228 6.170 0.900 1.00 0.00 O ATOM 27 CB VAL A 3 -3.483 4.261 3.116 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.448 4.994 4.024 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.567 2.778 3.589 1.00 0.00 C ATOM 0 H VAL A 3 -5.838 4.230 1.221 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.078 5.196 3.967 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.139 4.247 2.082 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.545 4.389 4.108 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.199 5.960 3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.876 5.145 5.015 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.561 2.370 3.686 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.072 2.732 4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.127 2.194 2.858 1.00 0.00 H new ATOM 30 N PRO A 4 -5.113 7.643 2.376 1.00 0.00 N ATOM 31 CA PRO A 4 -5.058 8.817 1.450 1.00 0.00 C ATOM 32 C PRO A 4 -6.018 8.612 0.239 1.00 0.00 C ATOM 33 O PRO A 4 -7.233 8.488 0.439 1.00 0.00 O ATOM 34 CB PRO A 4 -5.411 10.019 2.346 1.00 0.00 C ATOM 35 CG PRO A 4 -6.155 9.439 3.547 1.00 0.00 C ATOM 36 CD PRO A 4 -5.502 8.076 3.735 1.00 0.00 C ATOM 0 HA PRO A 4 -4.085 8.967 0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.512 10.549 2.662 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.032 10.737 1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.042 10.065 4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.224 9.350 3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.634 8.142 4.391 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.193 7.368 4.191 1.00 0.00 H new ATOM 37 N SER A 5 -5.426 8.506 -0.965 1.00 0.00 N ATOM 38 CA SER A 5 -6.130 8.016 -2.185 1.00 0.00 C ATOM 39 C SER A 5 -5.504 6.658 -2.652 1.00 0.00 C ATOM 40 O SER A 5 -4.914 6.549 -3.736 1.00 0.00 O ATOM 41 CB SER A 5 -6.116 9.155 -3.220 1.00 0.00 C ATOM 42 OG SER A 5 -4.785 9.426 -3.639 1.00 0.00 O ATOM 0 H SER A 5 -4.450 8.754 -1.129 1.00 0.00 H new ATOM 0 HA SER A 5 -7.178 7.776 -2.004 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.726 8.881 -4.080 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.558 10.053 -2.788 1.00 0.00 H new ATOM 0 HG SER A 5 -4.370 8.600 -3.964 1.00 0.00 H new ATOM 62 N THR A 7 -6.924 2.755 -2.030 1.00 0.00 N ATOM 63 CA THR A 7 -7.726 1.551 -1.726 1.00 0.00 C ATOM 64 C THR A 7 -7.052 0.446 -2.612 1.00 0.00 C ATOM 65 O THR A 7 -7.407 0.339 -3.792 1.00 0.00 O ATOM 66 CB THR A 7 -9.259 1.824 -1.899 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.958 0.708 -1.380 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.871 2.113 -3.293 1.00 0.00 C ATOM 0 HA THR A 7 -7.719 1.216 -0.689 1.00 0.00 H new ATOM 0 HB THR A 7 -9.369 2.776 -1.381 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.923 0.853 -1.474 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.944 2.274 -3.193 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.408 3.005 -3.716 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.692 1.264 -3.952 1.00 0.00 H new ATOM 69 N PHE A 8 -6.044 -0.299 -2.073 1.00 0.00 N ATOM 70 CA PHE A 8 -5.125 -1.164 -2.883 1.00 0.00 C ATOM 71 C PHE A 8 -5.868 -2.477 -3.338 1.00 0.00 C ATOM 72 O PHE A 8 -6.612 -2.385 -4.320 1.00 0.00 O ATOM 73 CB PHE A 8 -3.724 -1.341 -2.194 1.00 0.00 C ATOM 74 CG PHE A 8 -2.896 -0.155 -1.651 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.187 0.353 -0.390 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.738 0.269 -2.297 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.310 1.218 0.230 1.00 0.00 C ATOM 78 CE2 PHE A 8 -0.883 1.160 -1.682 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.168 1.633 -0.421 1.00 0.00 C ATOM 0 H PHE A 8 -5.844 -0.319 -1.073 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.864 -0.665 -3.816 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.875 -2.022 -1.356 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.089 -1.858 -2.913 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.103 0.069 0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.508 -0.102 -3.285 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.519 1.571 1.229 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.012 1.487 -2.191 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.496 2.330 0.059 1.00 0.00 H new ATOM 80 N SER A 9 -5.698 -3.635 -2.653 1.00 0.00 N ATOM 81 CA SER A 9 -6.436 -4.893 -2.884 1.00 0.00 C ATOM 82 C SER A 9 -6.748 -5.351 -1.457 1.00 0.00 C ATOM 83 O SER A 9 -7.740 -4.832 -0.928 1.00 0.00 O ATOM 84 CB SER A 9 -5.691 -5.824 -3.877 1.00 0.00 C ATOM 85 OG SER A 9 -5.539 -5.182 -5.134 1.00 0.00 O ATOM 0 H SER A 9 -5.017 -3.717 -1.898 1.00 0.00 H new ATOM 0 HA SER A 9 -7.378 -4.836 -3.429 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.713 -6.088 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.246 -6.754 -4.001 1.00 0.00 H new ATOM 0 HG SER A 9 -5.066 -5.779 -5.751 1.00 0.00 H new ATOM 86 N ARG A 10 -5.985 -6.278 -0.808 1.00 0.00 N ATOM 87 CA ARG A 10 -6.384 -6.877 0.497 1.00 0.00 C ATOM 88 C ARG A 10 -5.112 -7.250 1.324 1.00 0.00 C ATOM 89 O ARG A 10 -4.691 -8.410 1.317 1.00 0.00 O ATOM 90 CB ARG A 10 -7.547 -7.918 0.323 1.00 0.00 C ATOM 91 CG ARG A 10 -7.205 -9.331 -0.169 1.00 0.00 C ATOM 92 CD ARG A 10 -8.413 -10.250 -0.386 1.00 0.00 C ATOM 93 NE ARG A 10 -7.951 -11.590 -0.839 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.000 -12.084 -2.105 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.477 -11.445 -3.184 1.00 0.00 N ATOM 96 NH2 ARG A 10 -7.535 -13.306 -2.290 1.00 0.00 N ATOM 0 H ARG A 10 -5.095 -6.624 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.875 -6.159 1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.049 -8.016 1.285 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.270 -7.492 -0.372 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.656 -9.250 -1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.536 -9.799 0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.981 -10.345 0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.083 -9.816 -1.128 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.556 -12.202 -0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.848 -10.499 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.469 -11.905 -4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.161 -13.834 -1.502 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.550 -13.722 -3.221 1.00 0.00 H new ATOM 97 N SER A 11 -4.524 -6.248 2.035 1.00 0.00 N ATOM 98 CA SER A 11 -3.264 -6.348 2.855 1.00 0.00 C ATOM 99 C SER A 11 -1.929 -6.717 2.146 1.00 0.00 C ATOM 100 O SER A 11 -0.918 -6.090 2.483 1.00 0.00 O ATOM 101 CB SER A 11 -3.433 -7.156 4.166 1.00 0.00 C ATOM 102 OG SER A 11 -2.345 -6.916 5.049 1.00 0.00 O ATOM 0 H SER A 11 -4.923 -5.310 2.059 1.00 0.00 H new ATOM 0 HA SER A 11 -3.131 -5.292 3.089 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.369 -6.880 4.651 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.494 -8.220 3.938 1.00 0.00 H new ATOM 0 HG SER A 11 -2.471 -7.434 5.871 1.00 0.00 H new ATOM 103 N ASP A 12 -1.907 -7.681 1.199 1.00 0.00 N ATOM 104 CA ASP A 12 -0.711 -8.032 0.368 1.00 0.00 C ATOM 105 C ASP A 12 0.013 -6.901 -0.422 1.00 0.00 C ATOM 106 O ASP A 12 1.222 -7.026 -0.639 1.00 0.00 O ATOM 107 CB ASP A 12 -1.112 -9.206 -0.566 1.00 0.00 C ATOM 108 CG ASP A 12 0.042 -10.071 -1.082 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.785 -10.645 -0.256 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.204 -10.180 -2.317 1.00 0.00 O ATOM 0 H ASP A 12 -2.725 -8.250 0.980 1.00 0.00 H new ATOM 0 HA ASP A 12 0.061 -8.298 1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.812 -9.848 -0.031 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.646 -8.797 -1.424 1.00 0.00 H new ATOM 111 N GLU A 13 -0.722 -5.852 -0.832 1.00 0.00 N ATOM 112 CA GLU A 13 -0.210 -4.747 -1.687 1.00 0.00 C ATOM 113 C GLU A 13 0.619 -3.706 -0.864 1.00 0.00 C ATOM 114 O GLU A 13 1.806 -3.594 -1.163 1.00 0.00 O ATOM 115 CB GLU A 13 -1.363 -4.098 -2.499 1.00 0.00 C ATOM 116 CG GLU A 13 -2.166 -4.893 -3.549 1.00 0.00 C ATOM 117 CD GLU A 13 -1.420 -5.156 -4.855 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.497 -5.999 -4.861 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.755 -4.522 -5.877 1.00 0.00 O ATOM 0 H GLU A 13 -1.704 -5.739 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 13 0.486 -5.173 -2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.083 -3.716 -1.775 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.940 -3.235 -3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.460 -5.849 -3.115 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.084 -4.349 -3.773 1.00 0.00 H new ATOM 120 N LEU A 14 0.065 -3.003 0.165 1.00 0.00 N ATOM 121 CA LEU A 14 0.803 -2.055 1.071 1.00 0.00 C ATOM 122 C LEU A 14 2.151 -2.590 1.670 1.00 0.00 C ATOM 123 O LEU A 14 3.138 -1.848 1.623 1.00 0.00 O ATOM 124 CB LEU A 14 -0.242 -1.504 2.110 1.00 0.00 C ATOM 125 CG LEU A 14 0.136 -0.399 3.165 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.443 1.009 2.582 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.915 -0.273 4.296 1.00 0.00 C ATOM 0 H LEU A 14 -0.925 -3.076 0.398 1.00 0.00 H new ATOM 0 HA LEU A 14 1.198 -1.226 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.083 -1.115 1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.610 -2.363 2.672 1.00 0.00 H new ATOM 0 HG LEU A 14 1.075 -0.770 3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.691 1.693 3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.285 0.942 1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.432 1.381 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.605 0.503 4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.882 -0.009 3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.999 -1.224 4.822 1.00 0.00 H new ATOM 128 N ALA A 15 2.177 -3.846 2.172 1.00 0.00 N ATOM 129 CA ALA A 15 3.431 -4.567 2.530 1.00 0.00 C ATOM 130 C ALA A 15 4.397 -4.953 1.365 1.00 0.00 C ATOM 131 O ALA A 15 5.608 -4.986 1.607 1.00 0.00 O ATOM 132 CB ALA A 15 2.997 -5.815 3.317 1.00 0.00 C ATOM 0 H ALA A 15 1.332 -4.392 2.342 1.00 0.00 H new ATOM 0 HA ALA A 15 4.043 -3.871 3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.878 -6.386 3.608 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.451 -5.510 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.354 -6.434 2.692 1.00 0.00 H new ATOM 133 N LYS A 16 3.877 -5.190 0.135 1.00 0.00 N ATOM 134 CA LYS A 16 4.668 -5.311 -1.127 1.00 0.00 C ATOM 135 C LYS A 16 5.300 -3.925 -1.555 1.00 0.00 C ATOM 136 O LYS A 16 6.530 -3.844 -1.628 1.00 0.00 O ATOM 137 CB LYS A 16 3.753 -6.078 -2.131 1.00 0.00 C ATOM 138 CG LYS A 16 4.370 -6.424 -3.509 1.00 0.00 C ATOM 139 CD LYS A 16 3.565 -7.380 -4.416 1.00 0.00 C ATOM 140 CE LYS A 16 3.707 -8.906 -4.206 1.00 0.00 C ATOM 141 NZ LYS A 16 2.925 -9.401 -3.057 1.00 0.00 N ATOM 0 H LYS A 16 2.875 -5.306 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 16 5.579 -5.903 -1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.433 -7.007 -1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.857 -5.481 -2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.528 -5.493 -4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.353 -6.864 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.510 -7.129 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.838 -7.163 -5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.384 -9.424 -5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.759 -9.151 -4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.570 -9.795 -2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.385 -8.616 -2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.269 -10.142 -3.377 1.00 0.00 H new ATOM 142 N LEU A 17 4.470 -2.873 -1.761 1.00 0.00 N ATOM 143 CA LEU A 17 4.872 -1.506 -2.145 1.00 0.00 C ATOM 144 C LEU A 17 5.745 -0.722 -1.115 1.00 0.00 C ATOM 145 O LEU A 17 6.625 -0.009 -1.609 1.00 0.00 O ATOM 146 CB LEU A 17 3.647 -0.669 -2.630 1.00 0.00 C ATOM 147 CG LEU A 17 2.877 -1.008 -3.969 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.951 -2.255 -3.902 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.045 0.194 -4.490 1.00 0.00 C ATOM 0 H LEU A 17 3.459 -2.963 -1.658 1.00 0.00 H new ATOM 0 HA LEU A 17 5.555 -1.660 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.910 -0.697 -1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.986 0.363 -2.715 1.00 0.00 H new ATOM 0 HG LEU A 17 3.684 -1.242 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.469 -2.403 -4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.544 -3.135 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.190 -2.102 -3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.535 -0.088 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.308 0.479 -3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.707 1.037 -4.686 1.00 0.00 H new ATOM 150 N LEU A 18 5.549 -0.810 0.236 1.00 0.00 N ATOM 151 CA LEU A 18 6.376 -0.038 1.229 1.00 0.00 C ATOM 152 C LEU A 18 7.913 -0.332 1.247 1.00 0.00 C ATOM 153 O LEU A 18 8.670 0.631 1.398 1.00 0.00 O ATOM 154 CB LEU A 18 5.766 -0.100 2.670 1.00 0.00 C ATOM 155 CG LEU A 18 4.448 0.724 2.943 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.653 0.154 4.137 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.644 2.254 3.120 1.00 0.00 C ATOM 0 H LEU A 18 4.835 -1.400 0.663 1.00 0.00 H new ATOM 0 HA LEU A 18 6.316 0.984 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.563 -1.145 2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.527 0.242 3.372 1.00 0.00 H new ATOM 0 HG LEU A 18 3.874 0.603 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.753 0.749 4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.374 -0.879 3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.270 0.189 5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.679 2.726 3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.305 2.441 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.086 2.671 2.215 1.00 0.00 H new ATOM 158 N ARG A 19 8.350 -1.604 1.064 1.00 0.00 N ATOM 159 CA ARG A 19 9.790 -1.970 0.828 1.00 0.00 C ATOM 160 C ARG A 19 10.390 -1.435 -0.521 1.00 0.00 C ATOM 161 O ARG A 19 11.553 -1.019 -0.489 1.00 0.00 O ATOM 162 CB ARG A 19 10.030 -3.505 0.970 1.00 0.00 C ATOM 163 CG ARG A 19 9.990 -4.088 2.410 1.00 0.00 C ATOM 164 CD ARG A 19 10.215 -5.602 2.478 1.00 0.00 C ATOM 165 NE ARG A 19 10.155 -6.069 3.887 1.00 0.00 N ATOM 166 CZ ARG A 19 9.948 -7.345 4.305 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.762 -8.415 3.518 1.00 0.00 N ATOM 168 NH2 ARG A 19 9.929 -7.551 5.608 1.00 0.00 N ATOM 0 H ARG A 19 7.725 -2.410 1.074 1.00 0.00 H new ATOM 0 HA ARG A 19 10.335 -1.453 1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.280 -4.023 0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.002 -3.739 0.535 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.750 -3.591 3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.024 -3.854 2.858 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.459 -6.116 1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.184 -5.852 2.046 1.00 0.00 H new ATOM 0 HE ARG A 19 10.282 -5.362 4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.768 -8.309 2.504 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.614 -9.335 3.934 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.066 -6.770 6.250 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.777 -8.491 5.974 1.00 0.00 H new ATOM 169 N LEU A 20 9.629 -1.417 -1.650 1.00 0.00 N ATOM 170 CA LEU A 20 10.026 -0.726 -2.918 1.00 0.00 C ATOM 171 C LEU A 20 10.091 0.837 -2.836 1.00 0.00 C ATOM 172 O LEU A 20 11.121 1.397 -3.225 1.00 0.00 O ATOM 173 CB LEU A 20 9.130 -1.217 -4.123 1.00 0.00 C ATOM 174 CG LEU A 20 9.520 -2.556 -4.842 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.287 -3.220 -5.505 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.652 -2.386 -5.893 1.00 0.00 C ATOM 0 H LEU A 20 8.722 -1.880 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 20 11.060 -1.021 -3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.109 -1.321 -3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.120 -0.427 -4.874 1.00 0.00 H new ATOM 0 HG LEU A 20 9.904 -3.206 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.591 -4.145 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.539 -3.441 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.862 -2.541 -6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.871 -3.351 -6.351 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.332 -1.683 -6.662 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.548 -2.005 -5.404 1.00 0.00 H new ATOM 177 N HIS A 21 9.000 1.501 -2.379 1.00 0.00 N ATOM 178 CA HIS A 21 8.805 2.967 -2.462 1.00 0.00 C ATOM 179 C HIS A 21 8.108 3.335 -1.129 1.00 0.00 C ATOM 180 O HIS A 21 6.939 2.982 -0.921 1.00 0.00 O ATOM 181 CB HIS A 21 7.945 3.321 -3.715 1.00 0.00 C ATOM 182 CG HIS A 21 8.711 3.332 -5.031 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.495 4.387 -5.471 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.693 2.304 -5.989 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.897 3.890 -6.683 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.472 2.650 -7.080 1.00 0.00 N ATOM 0 H HIS A 21 8.217 1.022 -1.934 1.00 0.00 H new ATOM 0 HA HIS A 21 9.732 3.527 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.128 2.604 -3.792 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.495 4.302 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.149 1.376 -5.889 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.545 4.472 -7.321 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.672 2.130 -7.935 1.00 0.00 H new ATOM 187 N ALA A 22 8.865 3.994 -0.230 1.00 0.00 N ATOM 188 CA ALA A 22 8.385 4.386 1.125 1.00 0.00 C ATOM 189 C ALA A 22 7.469 5.644 1.200 1.00 0.00 C ATOM 190 O ALA A 22 6.471 5.569 1.925 1.00 0.00 O ATOM 191 CB ALA A 22 9.600 4.470 2.061 1.00 0.00 C ATOM 0 H ALA A 22 9.828 4.273 -0.416 1.00 0.00 H new ATOM 0 HA ALA A 22 7.700 3.605 1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.271 4.756 3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.093 3.499 2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.300 5.215 1.683 1.00 0.00 H new