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+ -137:sc= 0.0131 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 72:sc= 1.22 USER MOD Single : A 1 TYR OH : rot 180:sc= -0.584 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 55:sc= 0.134 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 -8.931 -1.457 0.899 1.00 0.00 N ATOM 5 CA TYR A 1 -7.877 -0.672 1.597 1.00 0.00 C ATOM 6 C TYR A 1 -8.267 0.834 1.538 1.00 0.00 C ATOM 7 O TYR A 1 -9.055 1.247 0.678 1.00 0.00 O ATOM 8 CB TYR A 1 -6.478 -0.880 0.878 1.00 0.00 C ATOM 9 CG TYR A 1 -5.265 -1.089 1.791 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.707 -0.045 2.522 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.700 -2.354 1.874 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.724 -0.316 3.455 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.715 -2.617 2.798 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.250 -1.606 3.612 1.00 0.00 C ATOM 15 OH TYR A 1 -2.320 -1.896 4.576 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.153 -2.309 1.452 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.788 -0.876 0.799 1.00 0.00 H new ATOM 0 H3 TYR A 1 -8.590 -1.735 -0.043 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.794 -1.005 2.632 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.559 -1.742 0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.285 -0.011 0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.040 0.970 2.362 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.035 -3.136 1.209 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.325 0.482 4.063 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.307 -3.613 2.885 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.102 -2.851 4.544 1.00 0.00 H new ATOM 16 N THR A 2 -7.661 1.676 2.412 1.00 0.00 N ATOM 17 CA THR A 2 -7.666 3.137 2.272 1.00 0.00 C ATOM 18 C THR A 2 -6.366 3.629 2.956 1.00 0.00 C ATOM 19 O THR A 2 -6.146 3.378 4.150 1.00 0.00 O ATOM 20 CB THR A 2 -8.888 3.829 2.958 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.367 3.095 4.082 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.054 4.088 2.010 1.00 0.00 C ATOM 0 H THR A 2 -7.155 1.349 3.235 1.00 0.00 H new ATOM 0 HA THR A 2 -7.732 3.392 1.214 1.00 0.00 H new ATOM 0 HB THR A 2 -8.499 4.791 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.129 3.566 4.479 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.866 4.570 2.555 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.726 4.737 1.198 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.405 3.142 1.598 1.00 0.00 H new ATOM 23 N VAL A 3 -5.578 4.402 2.189 1.00 0.00 N ATOM 24 CA VAL A 3 -4.448 5.218 2.752 1.00 0.00 C ATOM 25 C VAL A 3 -4.561 6.571 1.922 1.00 0.00 C ATOM 26 O VAL A 3 -4.226 6.467 0.735 1.00 0.00 O ATOM 27 CB VAL A 3 -2.977 4.628 2.785 1.00 0.00 C ATOM 28 CG1 VAL A 3 -1.956 5.469 3.617 1.00 0.00 C ATOM 29 CG2 VAL A 3 -2.825 3.142 3.218 1.00 0.00 C ATOM 0 H VAL A 3 -5.689 4.490 1.179 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.578 5.298 3.831 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.739 4.689 1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.977 4.990 3.583 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.884 6.472 3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.294 5.532 4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.771 2.863 3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.215 3.016 4.228 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.382 2.504 2.532 1.00 0.00 H new ATOM 30 N PRO A 4 -5.015 7.807 2.379 1.00 0.00 N ATOM 31 CA PRO A 4 -5.119 9.032 1.522 1.00 0.00 C ATOM 32 C PRO A 4 -6.113 8.812 0.343 1.00 0.00 C ATOM 33 O PRO A 4 -7.309 8.600 0.579 1.00 0.00 O ATOM 34 CB PRO A 4 -5.527 10.148 2.501 1.00 0.00 C ATOM 35 CG PRO A 4 -6.108 9.436 3.718 1.00 0.00 C ATOM 36 CD PRO A 4 -5.298 8.149 3.788 1.00 0.00 C ATOM 0 HA PRO A 4 -4.188 9.293 1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.668 10.759 2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.261 10.815 2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.997 10.032 4.624 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.173 9.236 3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.377 8.291 4.354 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.857 7.355 4.283 1.00 0.00 H new ATOM 37 N SER A 5 -5.561 8.793 -0.884 1.00 0.00 N ATOM 38 CA SER A 5 -6.272 8.307 -2.101 1.00 0.00 C ATOM 39 C SER A 5 -5.577 7.016 -2.660 1.00 0.00 C ATOM 40 O SER A 5 -5.084 6.977 -3.796 1.00 0.00 O ATOM 41 CB SER A 5 -6.375 9.490 -3.080 1.00 0.00 C ATOM 42 OG SER A 5 -5.083 9.877 -3.529 1.00 0.00 O ATOM 0 H SER A 5 -4.610 9.112 -1.069 1.00 0.00 H new ATOM 0 HA SER A 5 -7.291 7.982 -1.891 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.995 9.212 -3.932 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.865 10.333 -2.592 1.00 0.00 H new ATOM 0 HG SER A 5 -4.623 9.100 -3.909 1.00 0.00 H new ATOM 62 N THR A 7 -6.646 3.045 -2.248 1.00 0.00 N ATOM 63 CA THR A 7 -7.383 1.781 -2.013 1.00 0.00 C ATOM 64 C THR A 7 -6.667 0.721 -2.931 1.00 0.00 C ATOM 65 O THR A 7 -6.579 0.943 -4.146 1.00 0.00 O ATOM 66 CB THR A 7 -8.921 1.909 -2.259 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.502 0.671 -1.876 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.510 2.263 -3.649 1.00 0.00 C ATOM 0 HA THR A 7 -7.346 1.477 -0.967 1.00 0.00 H new ATOM 0 HB THR A 7 -9.161 2.802 -1.681 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.478 0.587 -0.900 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.598 2.298 -3.585 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.134 3.236 -3.966 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.213 1.505 -4.374 1.00 0.00 H new ATOM 69 N PHE A 8 -6.176 -0.391 -2.360 1.00 0.00 N ATOM 70 CA PHE A 8 -5.244 -1.348 -3.016 1.00 0.00 C ATOM 71 C PHE A 8 -6.045 -2.659 -3.374 1.00 0.00 C ATOM 72 O PHE A 8 -7.084 -2.557 -4.037 1.00 0.00 O ATOM 73 CB PHE A 8 -4.012 -1.469 -2.048 1.00 0.00 C ATOM 74 CG PHE A 8 -3.055 -0.281 -1.841 1.00 0.00 C ATOM 75 CD1 PHE A 8 -1.921 -0.136 -2.629 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.247 0.577 -0.765 1.00 0.00 C ATOM 77 CE1 PHE A 8 -0.973 0.815 -2.311 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.297 1.526 -0.460 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.156 1.641 -1.223 1.00 0.00 C ATOM 0 H PHE A 8 -6.416 -0.664 -1.407 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.838 -1.040 -3.979 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.401 -1.742 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.411 -2.308 -2.398 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.781 -0.769 -3.493 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.143 0.499 -0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.084 0.912 -2.917 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.447 2.184 0.383 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.407 2.376 -0.969 1.00 0.00 H new ATOM 80 N SER A 9 -5.549 -3.851 -2.965 1.00 0.00 N ATOM 81 CA SER A 9 -6.250 -5.152 -3.015 1.00 0.00 C ATOM 82 C SER A 9 -6.720 -5.407 -1.584 1.00 0.00 C ATOM 83 O SER A 9 -7.890 -5.095 -1.339 1.00 0.00 O ATOM 84 CB SER A 9 -5.401 -6.227 -3.738 1.00 0.00 C ATOM 85 OG SER A 9 -6.194 -7.382 -3.964 1.00 0.00 O ATOM 0 H SER A 9 -4.610 -3.933 -2.575 1.00 0.00 H new ATOM 0 HA SER A 9 -7.141 -5.176 -3.643 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.030 -5.836 -4.686 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.529 -6.483 -3.136 1.00 0.00 H new ATOM 0 HG SER A 9 -5.658 -8.062 -4.423 1.00 0.00 H new ATOM 86 N ARG A 10 -5.917 -5.960 -0.624 1.00 0.00 N ATOM 87 CA ARG A 10 -6.420 -6.279 0.747 1.00 0.00 C ATOM 88 C ARG A 10 -5.303 -6.176 1.841 1.00 0.00 C ATOM 89 O ARG A 10 -5.361 -5.238 2.645 1.00 0.00 O ATOM 90 CB ARG A 10 -7.444 -7.472 0.733 1.00 0.00 C ATOM 91 CG ARG A 10 -6.880 -8.896 0.679 1.00 0.00 C ATOM 92 CD ARG A 10 -7.934 -10.006 0.660 1.00 0.00 C ATOM 93 NE ARG A 10 -7.261 -11.327 0.593 1.00 0.00 N ATOM 94 CZ ARG A 10 -7.818 -12.531 0.883 1.00 0.00 C ATOM 95 NH1 ARG A 10 -9.079 -12.742 1.290 1.00 0.00 N ATOM 96 NH2 ARG A 10 -7.046 -13.593 0.754 1.00 0.00 N ATOM 0 H ARG A 10 -4.934 -6.190 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.074 -5.491 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.065 -7.391 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.102 -7.339 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.257 -8.991 -0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.230 -9.047 1.541 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.555 -9.947 1.554 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.596 -9.879 -0.197 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.284 -11.331 0.300 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.716 -11.954 1.407 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.401 -13.691 1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.079 -13.486 0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.416 -14.521 0.960 1.00 0.00 H new ATOM 97 N SER A 11 -4.315 -7.102 1.864 1.00 0.00 N ATOM 98 CA SER A 11 -3.154 -7.092 2.813 1.00 0.00 C ATOM 99 C SER A 11 -1.761 -7.371 2.197 1.00 0.00 C ATOM 100 O SER A 11 -0.787 -6.860 2.760 1.00 0.00 O ATOM 101 CB SER A 11 -3.418 -8.075 3.966 1.00 0.00 C ATOM 102 OG SER A 11 -3.505 -9.404 3.468 1.00 0.00 O ATOM 0 H SER A 11 -4.293 -7.892 1.219 1.00 0.00 H new ATOM 0 HA SER A 11 -3.096 -6.062 3.164 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.617 -8.007 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.344 -7.809 4.476 1.00 0.00 H new ATOM 0 HG SER A 11 -3.671 -10.021 4.211 1.00 0.00 H new ATOM 103 N ASP A 12 -1.656 -8.125 1.076 1.00 0.00 N ATOM 104 CA ASP A 12 -0.400 -8.280 0.284 1.00 0.00 C ATOM 105 C ASP A 12 0.246 -6.977 -0.282 1.00 0.00 C ATOM 106 O ASP A 12 1.471 -6.872 -0.219 1.00 0.00 O ATOM 107 CB ASP A 12 -0.641 -9.353 -0.816 1.00 0.00 C ATOM 108 CG ASP A 12 0.624 -10.022 -1.360 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.307 -9.415 -2.212 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.935 -11.157 -0.935 1.00 0.00 O ATOM 0 H ASP A 12 -2.442 -8.648 0.689 1.00 0.00 H new ATOM 0 HA ASP A 12 0.363 -8.606 0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.296 -10.125 -0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.172 -8.887 -1.646 1.00 0.00 H new ATOM 111 N GLU A 13 -0.567 -6.030 -0.786 1.00 0.00 N ATOM 112 CA GLU A 13 -0.118 -4.843 -1.563 1.00 0.00 C ATOM 113 C GLU A 13 0.640 -3.751 -0.746 1.00 0.00 C ATOM 114 O GLU A 13 1.685 -3.338 -1.249 1.00 0.00 O ATOM 115 CB GLU A 13 -1.351 -4.230 -2.294 1.00 0.00 C ATOM 116 CG GLU A 13 -2.069 -4.982 -3.435 1.00 0.00 C ATOM 117 CD GLU A 13 -1.292 -5.051 -4.749 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.304 -5.813 -4.824 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.668 -4.344 -5.708 1.00 0.00 O ATOM 0 H GLU A 13 -1.579 -6.063 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 13 0.627 -5.206 -2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.101 -4.022 -1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.034 -3.269 -2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.283 -5.998 -3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.028 -4.499 -3.622 1.00 0.00 H new ATOM 120 N LEU A 14 0.184 -3.274 0.451 1.00 0.00 N ATOM 121 CA LEU A 14 0.962 -2.296 1.282 1.00 0.00 C ATOM 122 C LEU A 14 2.312 -2.864 1.840 1.00 0.00 C ATOM 123 O LEU A 14 3.319 -2.161 1.722 1.00 0.00 O ATOM 124 CB LEU A 14 0.062 -1.620 2.379 1.00 0.00 C ATOM 125 CG LEU A 14 0.487 -0.193 2.908 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.102 0.979 1.965 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.018 0.103 4.339 1.00 0.00 C ATOM 0 H LEU A 14 -0.709 -3.546 0.861 1.00 0.00 H new ATOM 0 HA LEU A 14 1.274 -1.503 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.949 -1.541 1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.015 -2.294 3.235 1.00 0.00 H new ATOM 0 HG LEU A 14 1.575 -0.249 2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.430 1.922 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.585 0.841 0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.980 0.998 1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.308 1.098 4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.107 0.057 4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.388 -0.637 5.029 1.00 0.00 H new ATOM 128 N ALA A 15 2.326 -4.111 2.370 1.00 0.00 N ATOM 129 CA ALA A 15 3.574 -4.862 2.688 1.00 0.00 C ATOM 130 C ALA A 15 4.517 -5.244 1.502 1.00 0.00 C ATOM 131 O ALA A 15 5.729 -5.304 1.727 1.00 0.00 O ATOM 132 CB ALA A 15 3.131 -6.114 3.461 1.00 0.00 C ATOM 0 H ALA A 15 1.475 -4.628 2.591 1.00 0.00 H new ATOM 0 HA ALA A 15 4.210 -4.186 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.006 -6.708 3.723 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.610 -5.815 4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.462 -6.708 2.838 1.00 0.00 H new ATOM 133 N LYS A 16 3.976 -5.448 0.272 1.00 0.00 N ATOM 134 CA LYS A 16 4.750 -5.560 -1.001 1.00 0.00 C ATOM 135 C LYS A 16 5.346 -4.163 -1.421 1.00 0.00 C ATOM 136 O LYS A 16 6.575 -4.035 -1.405 1.00 0.00 O ATOM 137 CB LYS A 16 3.832 -6.349 -2.011 1.00 0.00 C ATOM 138 CG LYS A 16 4.119 -6.489 -3.534 1.00 0.00 C ATOM 139 CD LYS A 16 5.437 -7.132 -4.035 1.00 0.00 C ATOM 140 CE LYS A 16 6.622 -6.155 -4.107 1.00 0.00 C ATOM 141 NZ LYS A 16 7.825 -6.823 -4.628 1.00 0.00 N ATOM 0 H LYS A 16 2.970 -5.542 0.131 1.00 0.00 H new ATOM 0 HA LYS A 16 5.667 -6.145 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.758 -7.365 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.840 -5.904 -1.930 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.298 -7.064 -3.964 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.067 -5.489 -3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.700 -7.958 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.269 -7.557 -5.025 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.364 -5.311 -4.747 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.826 -5.752 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.611 -6.143 -4.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.082 -7.613 -4.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.634 -7.186 -5.584 1.00 0.00 H new ATOM 142 N LEU A 17 4.499 -3.143 -1.698 1.00 0.00 N ATOM 143 CA LEU A 17 4.902 -1.784 -2.114 1.00 0.00 C ATOM 144 C LEU A 17 5.675 -0.908 -1.069 1.00 0.00 C ATOM 145 O LEU A 17 6.361 -0.014 -1.575 1.00 0.00 O ATOM 146 CB LEU A 17 3.704 -1.021 -2.761 1.00 0.00 C ATOM 147 CG LEU A 17 3.120 -1.435 -4.173 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.252 -2.725 -4.178 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.313 -0.291 -4.844 1.00 0.00 C ATOM 0 H LEU A 17 3.487 -3.249 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 17 5.672 -1.964 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.878 -1.069 -2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.999 0.026 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 17 4.019 -1.649 -4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.900 -2.923 -5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.850 -3.567 -3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.396 -2.590 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.936 -0.629 -5.809 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.475 -0.013 -4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.960 0.574 -4.990 1.00 0.00 H new ATOM 150 N LEU A 18 5.627 -1.098 0.287 1.00 0.00 N ATOM 151 CA LEU A 18 6.431 -0.262 1.248 1.00 0.00 C ATOM 152 C LEU A 18 7.988 -0.358 1.139 1.00 0.00 C ATOM 153 O LEU A 18 8.621 0.696 1.247 1.00 0.00 O ATOM 154 CB LEU A 18 5.955 -0.449 2.731 1.00 0.00 C ATOM 155 CG LEU A 18 4.600 0.236 3.159 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.982 -0.457 4.395 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.676 1.770 3.393 1.00 0.00 C ATOM 0 H LEU A 18 5.051 -1.810 0.737 1.00 0.00 H new ATOM 0 HA LEU A 18 6.212 0.754 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.865 -1.518 2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.742 -0.074 3.385 1.00 0.00 H new ATOM 0 HG LEU A 18 3.952 0.102 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.050 0.040 4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.782 -1.503 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.678 -0.397 5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.694 2.143 3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.393 1.982 4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.995 2.263 2.474 1.00 0.00 H new ATOM 158 N ARG A 19 8.578 -1.558 0.906 1.00 0.00 N ATOM 159 CA ARG A 19 10.043 -1.729 0.601 1.00 0.00 C ATOM 160 C ARG A 19 10.520 -1.067 -0.742 1.00 0.00 C ATOM 161 O ARG A 19 11.600 -0.468 -0.720 1.00 0.00 O ATOM 162 CB ARG A 19 10.480 -3.226 0.682 1.00 0.00 C ATOM 163 CG ARG A 19 10.574 -3.850 2.102 1.00 0.00 C ATOM 164 CD ARG A 19 10.977 -5.328 2.110 1.00 0.00 C ATOM 165 NE ARG A 19 11.035 -5.838 3.504 1.00 0.00 N ATOM 166 CZ ARG A 19 11.016 -7.141 3.886 1.00 0.00 C ATOM 167 NH1 ARG A 19 10.942 -8.204 3.071 1.00 0.00 N ATOM 168 NH2 ARG A 19 11.072 -7.385 5.182 1.00 0.00 N ATOM 0 H ARG A 19 8.063 -2.438 0.922 1.00 0.00 H new ATOM 0 HA ARG A 19 10.553 -1.173 1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.777 -3.818 0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.454 -3.322 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.297 -3.284 2.689 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.609 -3.745 2.598 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.260 -5.911 1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.948 -5.450 1.630 1.00 0.00 H new ATOM 0 HE ARG A 19 11.095 -5.141 4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.894 -8.070 2.061 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.934 -9.146 3.461 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.127 -6.612 5.845 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.061 -8.347 5.521 1.00 0.00 H new ATOM 169 N LEU A 20 9.738 -1.145 -1.852 1.00 0.00 N ATOM 170 CA LEU A 20 9.977 -0.359 -3.104 1.00 0.00 C ATOM 171 C LEU A 20 9.767 1.188 -2.971 1.00 0.00 C ATOM 172 O LEU A 20 10.663 1.935 -3.375 1.00 0.00 O ATOM 173 CB LEU A 20 9.147 -0.964 -4.304 1.00 0.00 C ATOM 174 CG LEU A 20 9.746 -2.193 -5.077 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.630 -3.044 -5.732 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.799 -1.793 -6.149 1.00 0.00 C ATOM 0 H LEU A 20 8.922 -1.754 -1.909 1.00 0.00 H new ATOM 0 HA LEU A 20 11.042 -0.462 -3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.170 -1.257 -3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.978 -0.166 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 20 10.262 -2.788 -4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.077 -3.887 -6.259 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.955 -3.415 -4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.071 -2.430 -6.438 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.172 -2.689 -6.645 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.337 -1.136 -6.886 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.628 -1.273 -5.669 1.00 0.00 H new ATOM 177 N HIS A 21 8.593 1.630 -2.455 1.00 0.00 N ATOM 178 CA HIS A 21 8.131 3.037 -2.474 1.00 0.00 C ATOM 179 C HIS A 21 7.414 3.214 -1.112 1.00 0.00 C ATOM 180 O HIS A 21 6.336 2.642 -0.895 1.00 0.00 O ATOM 181 CB HIS A 21 7.184 3.273 -3.689 1.00 0.00 C ATOM 182 CG HIS A 21 7.897 3.476 -5.019 1.00 0.00 C ATOM 183 ND1 HIS A 21 8.462 4.672 -5.431 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.045 2.498 -6.016 1.00 0.00 C ATOM 185 CE1 HIS A 21 8.918 4.303 -6.669 1.00 0.00 C ATOM 186 NE2 HIS A 21 8.717 3.021 -7.107 1.00 0.00 N ATOM 0 H HIS A 21 7.927 1.002 -2.004 1.00 0.00 H new ATOM 0 HA HIS A 21 8.935 3.763 -2.593 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.511 2.420 -3.779 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.566 4.147 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.686 1.482 -5.942 1.00 0.00 H new ATOM 0 HE1 HIS A 21 9.432 5.018 -7.295 1.00 0.00 H new ATOM 0 HE2 HIS A 21 8.986 2.578 -7.986 1.00 0.00 H new ATOM 187 N ALA A 22 8.063 3.961 -0.196 1.00 0.00 N ATOM 188 CA ALA A 22 7.572 4.172 1.194 1.00 0.00 C ATOM 189 C ALA A 22 6.400 5.182 1.382 1.00 0.00 C ATOM 190 O ALA A 22 5.497 4.851 2.160 1.00 0.00 O ATOM 191 CB ALA A 22 8.781 4.490 2.086 1.00 0.00 C ATOM 0 H ALA A 22 8.943 4.438 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 22 7.095 3.240 1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.445 4.649 3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.482 3.656 2.059 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.275 5.391 1.722 1.00 0.00 H new