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+ -169:sc= 0 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 73:sc= 0.812 USER MOD Single : A 1 TYR OH : rot 180:sc= -0.506 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 56:sc= 0.146 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 -9.204 -1.698 0.566 1.00 0.00 N ATOM 5 CA TYR A 1 -8.261 -0.822 1.314 1.00 0.00 C ATOM 6 C TYR A 1 -8.811 0.634 1.289 1.00 0.00 C ATOM 7 O TYR A 1 -9.630 0.992 0.432 1.00 0.00 O ATOM 8 CB TYR A 1 -6.828 -0.859 0.627 1.00 0.00 C ATOM 9 CG TYR A 1 -5.604 -1.008 1.543 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.216 -0.009 2.429 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.844 -2.167 1.459 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.235 -0.274 3.366 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.850 -2.417 2.379 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.582 -1.493 3.365 1.00 0.00 C ATOM 15 OH TYR A 1 -2.668 -1.797 4.337 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.955 -2.695 0.728 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.175 -1.525 0.897 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.142 -1.487 -0.450 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.169 -1.172 2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.818 -1.685 -0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.707 0.059 0.052 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.678 0.966 2.385 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.033 -2.877 0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.978 0.474 4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.283 -3.334 2.328 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.309 -2.695 4.179 1.00 0.00 H new ATOM 16 N THR A 2 -8.302 1.500 2.197 1.00 0.00 N ATOM 17 CA THR A 2 -8.425 2.956 2.100 1.00 0.00 C ATOM 18 C THR A 2 -7.170 3.505 2.823 1.00 0.00 C ATOM 19 O THR A 2 -6.956 3.237 4.014 1.00 0.00 O ATOM 20 CB THR A 2 -9.699 3.536 2.792 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.157 2.719 3.867 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.857 3.776 1.833 1.00 0.00 C ATOM 0 H THR A 2 -7.790 1.193 3.024 1.00 0.00 H new ATOM 0 HA THR A 2 -8.509 3.244 1.052 1.00 0.00 H new ATOM 0 HB THR A 2 -9.373 4.500 3.183 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.954 3.124 4.269 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.707 4.179 2.383 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.552 4.487 1.065 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.142 2.834 1.364 1.00 0.00 H new ATOM 23 N VAL A 3 -6.411 4.336 2.090 1.00 0.00 N ATOM 24 CA VAL A 3 -5.331 5.189 2.698 1.00 0.00 C ATOM 25 C VAL A 3 -5.586 6.599 2.008 1.00 0.00 C ATOM 26 O VAL A 3 -5.278 6.642 0.810 1.00 0.00 O ATOM 27 CB VAL A 3 -3.819 4.719 2.627 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.837 5.556 3.510 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.533 3.213 2.902 1.00 0.00 C ATOM 0 H VAL A 3 -6.510 4.448 1.081 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.424 5.161 3.784 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.628 4.901 1.569 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.826 5.165 3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.860 6.598 3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.140 5.489 4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.462 3.026 2.822 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.873 2.955 3.905 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.064 2.603 2.171 1.00 0.00 H new ATOM 30 N PRO A 4 -6.142 7.734 2.595 1.00 0.00 N ATOM 31 CA PRO A 4 -6.415 9.010 1.860 1.00 0.00 C ATOM 32 C PRO A 4 -7.467 8.783 0.731 1.00 0.00 C ATOM 33 O PRO A 4 -8.635 8.498 1.018 1.00 0.00 O ATOM 34 CB PRO A 4 -6.849 9.997 2.960 1.00 0.00 C ATOM 35 CG PRO A 4 -7.298 9.133 4.135 1.00 0.00 C ATOM 36 CD PRO A 4 -6.388 7.917 4.041 1.00 0.00 C ATOM 0 HA PRO A 4 -5.553 9.407 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.025 10.651 3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.659 10.638 2.613 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.178 9.653 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.349 8.857 4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.456 8.079 4.583 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.860 7.036 4.476 1.00 0.00 H new ATOM 37 N SER A 5 -6.976 8.832 -0.521 1.00 0.00 N ATOM 38 CA SER A 5 -7.720 8.354 -1.720 1.00 0.00 C ATOM 39 C SER A 5 -6.927 7.199 -2.424 1.00 0.00 C ATOM 40 O SER A 5 -6.522 7.301 -3.592 1.00 0.00 O ATOM 41 CB SER A 5 -8.027 9.586 -2.592 1.00 0.00 C ATOM 42 OG SER A 5 -6.823 10.148 -3.099 1.00 0.00 O ATOM 0 H SER A 5 -6.051 9.203 -0.739 1.00 0.00 H new ATOM 0 HA SER A 5 -8.678 7.898 -1.470 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.679 9.301 -3.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.564 10.331 -2.004 1.00 0.00 H new ATOM 0 HG SER A 5 -6.320 9.461 -3.583 1.00 0.00 H new ATOM 62 N THR A 7 -7.435 3.103 -2.350 1.00 0.00 N ATOM 63 CA THR A 7 -7.978 1.729 -2.212 1.00 0.00 C ATOM 64 C THR A 7 -7.084 0.796 -3.114 1.00 0.00 C ATOM 65 O THR A 7 -6.781 1.159 -4.259 1.00 0.00 O ATOM 66 CB THR A 7 -9.507 1.634 -2.521 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.905 0.303 -2.227 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.082 1.973 -3.919 1.00 0.00 C ATOM 0 HA THR A 7 -7.924 1.401 -1.174 1.00 0.00 H new ATOM 0 HB THR A 7 -9.909 2.442 -1.910 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.919 0.173 -1.256 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.164 1.839 -3.910 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.847 3.008 -4.168 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.641 1.311 -4.664 1.00 0.00 H new ATOM 69 N PHE A 8 -6.692 -0.386 -2.603 1.00 0.00 N ATOM 70 CA PHE A 8 -5.628 -1.254 -3.183 1.00 0.00 C ATOM 71 C PHE A 8 -6.234 -2.701 -3.393 1.00 0.00 C ATOM 72 O PHE A 8 -7.311 -2.823 -3.989 1.00 0.00 O ATOM 73 CB PHE A 8 -4.409 -1.122 -2.194 1.00 0.00 C ATOM 74 CG PHE A 8 -3.598 0.182 -2.084 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.559 0.436 -2.971 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.771 1.014 -0.985 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.672 1.465 -2.725 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.884 2.044 -0.752 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.827 2.261 -1.609 1.00 0.00 C ATOM 0 H PHE A 8 -7.109 -0.780 -1.759 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.267 -0.976 -4.173 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.786 -1.346 -1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.704 -1.912 -2.453 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.445 -0.173 -3.855 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.601 0.854 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.855 1.647 -3.408 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.019 2.684 0.107 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.121 3.053 -1.407 1.00 0.00 H new ATOM 80 N SER A 9 -5.531 -3.767 -2.932 1.00 0.00 N ATOM 81 CA SER A 9 -6.016 -5.156 -2.802 1.00 0.00 C ATOM 82 C SER A 9 -6.293 -5.261 -1.299 1.00 0.00 C ATOM 83 O SER A 9 -7.346 -4.723 -0.935 1.00 0.00 O ATOM 84 CB SER A 9 -5.048 -6.135 -3.513 1.00 0.00 C ATOM 85 OG SER A 9 -5.015 -5.862 -4.907 1.00 0.00 O ATOM 0 H SER A 9 -4.562 -3.671 -2.627 1.00 0.00 H new ATOM 0 HA SER A 9 -6.933 -5.441 -3.318 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.047 -6.039 -3.092 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.368 -7.163 -3.343 1.00 0.00 H new ATOM 0 HG SER A 9 -4.399 -6.484 -5.348 1.00 0.00 H new ATOM 86 N ARG A 10 -5.484 -5.882 -0.385 1.00 0.00 N ATOM 87 CA ARG A 10 -5.853 -5.954 1.068 1.00 0.00 C ATOM 88 C ARG A 10 -4.682 -6.074 2.096 1.00 0.00 C ATOM 89 O ARG A 10 -4.611 -5.223 2.990 1.00 0.00 O ATOM 90 CB ARG A 10 -7.110 -6.866 1.315 1.00 0.00 C ATOM 91 CG ARG A 10 -6.899 -8.390 1.313 1.00 0.00 C ATOM 92 CD ARG A 10 -8.144 -9.269 1.541 1.00 0.00 C ATOM 93 NE ARG A 10 -8.547 -9.366 2.973 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.444 -10.239 3.500 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.131 -11.171 2.823 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.661 -10.161 4.799 1.00 0.00 N ATOM 0 H ARG A 10 -4.597 -6.328 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.178 -4.945 1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.542 -6.588 2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.851 -6.629 0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.458 -8.670 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.168 -8.632 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.976 -8.865 0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.948 -10.270 1.158 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.106 -8.713 3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.000 -11.270 1.816 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.784 -11.781 3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.164 -9.468 5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.325 -10.794 5.244 1.00 0.00 H new ATOM 97 N SER A 11 -3.831 -7.123 2.014 1.00 0.00 N ATOM 98 CA SER A 11 -2.734 -7.387 3.002 1.00 0.00 C ATOM 99 C SER A 11 -1.304 -7.522 2.409 1.00 0.00 C ATOM 100 O SER A 11 -0.379 -6.963 3.010 1.00 0.00 O ATOM 101 CB SER A 11 -3.124 -8.589 3.879 1.00 0.00 C ATOM 102 OG SER A 11 -3.200 -9.765 3.086 1.00 0.00 O ATOM 0 H SER A 11 -3.877 -7.815 1.266 1.00 0.00 H new ATOM 0 HA SER A 11 -2.650 -6.488 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.390 -8.723 4.674 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.084 -8.402 4.360 1.00 0.00 H new ATOM 0 HG SER A 11 -3.447 -10.526 3.652 1.00 0.00 H new ATOM 103 N ASP A 12 -1.126 -8.216 1.261 1.00 0.00 N ATOM 104 CA ASP A 12 0.146 -8.235 0.478 1.00 0.00 C ATOM 105 C ASP A 12 0.559 -6.872 -0.192 1.00 0.00 C ATOM 106 O ASP A 12 1.754 -6.573 -0.218 1.00 0.00 O ATOM 107 CB ASP A 12 0.019 -9.377 -0.574 1.00 0.00 C ATOM 108 CG ASP A 12 1.350 -9.889 -1.133 1.00 0.00 C ATOM 109 OD1 ASP A 12 2.073 -10.602 -0.404 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.673 -9.577 -2.299 1.00 0.00 O ATOM 0 H ASP A 12 -1.862 -8.785 0.843 1.00 0.00 H new ATOM 0 HA ASP A 12 0.961 -8.412 1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.513 -10.213 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.594 -9.022 -1.402 1.00 0.00 H new ATOM 111 N GLU A 13 -0.421 -6.096 -0.700 1.00 0.00 N ATOM 112 CA GLU A 13 -0.229 -4.926 -1.596 1.00 0.00 C ATOM 113 C GLU A 13 0.389 -3.646 -0.951 1.00 0.00 C ATOM 114 O GLU A 13 1.369 -3.166 -1.530 1.00 0.00 O ATOM 115 CB GLU A 13 -1.604 -4.796 -2.317 1.00 0.00 C ATOM 116 CG GLU A 13 -1.865 -3.744 -3.401 1.00 0.00 C ATOM 117 CD GLU A 13 -1.128 -3.943 -4.727 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.300 -5.005 -5.363 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.381 -3.030 -5.140 1.00 0.00 O ATOM 0 H GLU A 13 -1.405 -6.269 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 13 0.574 -5.078 -2.317 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.815 -5.767 -2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.351 -4.636 -1.539 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.936 -3.720 -3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.594 -2.766 -3.002 1.00 0.00 H new ATOM 120 N LEU A 14 -0.114 -3.096 0.190 1.00 0.00 N ATOM 121 CA LEU A 14 0.561 -1.959 0.910 1.00 0.00 C ATOM 122 C LEU A 14 2.013 -2.283 1.415 1.00 0.00 C ATOM 123 O LEU A 14 2.905 -1.470 1.154 1.00 0.00 O ATOM 124 CB LEU A 14 -0.367 -1.345 2.018 1.00 0.00 C ATOM 125 CG LEU A 14 -0.043 0.104 2.559 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.478 1.254 1.611 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.569 0.371 3.986 1.00 0.00 C ATOM 0 H LEU A 14 -0.976 -3.413 0.634 1.00 0.00 H new ATOM 0 HA LEU A 14 0.718 -1.182 0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.385 -1.333 1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.360 -2.025 2.870 1.00 0.00 H new ATOM 0 HG LEU A 14 1.046 0.108 2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.218 2.213 2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.034 1.150 0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.555 1.207 1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.307 1.386 4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.653 0.256 4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.119 -0.340 4.679 1.00 0.00 H new ATOM 128 N ALA A 15 2.229 -3.450 2.067 1.00 0.00 N ATOM 129 CA ALA A 15 3.585 -3.992 2.366 1.00 0.00 C ATOM 130 C ALA A 15 4.515 -4.362 1.169 1.00 0.00 C ATOM 131 O ALA A 15 5.734 -4.367 1.365 1.00 0.00 O ATOM 132 CB ALA A 15 3.355 -5.235 3.233 1.00 0.00 C ATOM 0 H ALA A 15 1.472 -4.045 2.402 1.00 0.00 H new ATOM 0 HA ALA A 15 4.135 -3.181 2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.315 -5.683 3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.833 -4.950 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.753 -5.957 2.681 1.00 0.00 H new ATOM 133 N LYS A 16 3.952 -4.618 -0.037 1.00 0.00 N ATOM 134 CA LYS A 16 4.697 -4.744 -1.328 1.00 0.00 C ATOM 135 C LYS A 16 5.338 -3.375 -1.779 1.00 0.00 C ATOM 136 O LYS A 16 6.562 -3.354 -1.947 1.00 0.00 O ATOM 137 CB LYS A 16 3.729 -5.492 -2.302 1.00 0.00 C ATOM 138 CG LYS A 16 4.199 -5.782 -3.745 1.00 0.00 C ATOM 139 CD LYS A 16 3.222 -6.633 -4.589 1.00 0.00 C ATOM 140 CE LYS A 16 3.657 -6.921 -6.041 1.00 0.00 C ATOM 141 NZ LYS A 16 4.655 -8.007 -6.163 1.00 0.00 N ATOM 0 H LYS A 16 2.946 -4.747 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 16 5.603 -5.348 -1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.470 -6.446 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.810 -4.909 -2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.365 -4.833 -4.255 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.160 -6.294 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.069 -7.585 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.258 -6.126 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.777 -7.182 -6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.071 -6.010 -6.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.899 -8.144 -7.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.511 -7.753 -5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.257 -8.888 -5.780 1.00 0.00 H new ATOM 142 N LEU A 17 4.554 -2.270 -1.892 1.00 0.00 N ATOM 143 CA LEU A 17 5.040 -0.916 -2.254 1.00 0.00 C ATOM 144 C LEU A 17 6.022 -0.244 -1.237 1.00 0.00 C ATOM 145 O LEU A 17 7.029 0.278 -1.727 1.00 0.00 O ATOM 146 CB LEU A 17 3.884 0.043 -2.678 1.00 0.00 C ATOM 147 CG LEU A 17 3.054 -0.193 -3.998 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.012 -1.341 -3.915 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.340 1.099 -4.479 1.00 0.00 C ATOM 0 H LEU A 17 3.547 -2.299 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 17 5.661 -1.101 -3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.170 0.060 -1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.313 1.043 -2.749 1.00 0.00 H new ATOM 0 HG LEU A 17 3.809 -0.496 -4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.491 -1.429 -4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.521 -2.279 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.292 -1.123 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.781 0.888 -5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.655 1.446 -3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.082 1.872 -4.679 1.00 0.00 H new ATOM 150 N LEU A 18 5.772 -0.237 0.104 1.00 0.00 N ATOM 151 CA LEU A 18 6.725 0.343 1.112 1.00 0.00 C ATOM 152 C LEU A 18 8.050 -0.466 1.303 1.00 0.00 C ATOM 153 O LEU A 18 9.086 0.186 1.477 1.00 0.00 O ATOM 154 CB LEU A 18 6.018 0.674 2.473 1.00 0.00 C ATOM 155 CG LEU A 18 4.948 1.842 2.506 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.534 1.400 2.056 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.851 2.552 3.881 1.00 0.00 C ATOM 0 H LEU A 18 4.923 -0.624 0.516 1.00 0.00 H new ATOM 0 HA LEU A 18 7.049 1.288 0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.527 -0.235 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.794 0.915 3.199 1.00 0.00 H new ATOM 0 HG LEU A 18 5.329 2.557 1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.854 2.251 2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.578 1.028 1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.173 0.610 2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.100 3.340 3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.568 1.828 4.645 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.817 2.988 4.135 1.00 0.00 H new ATOM 158 N ARG A 19 8.031 -1.821 1.236 1.00 0.00 N ATOM 159 CA ARG A 19 9.267 -2.671 1.140 1.00 0.00 C ATOM 160 C ARG A 19 10.090 -2.476 -0.184 1.00 0.00 C ATOM 161 O ARG A 19 11.322 -2.489 -0.083 1.00 0.00 O ATOM 162 CB ARG A 19 8.959 -4.176 1.384 1.00 0.00 C ATOM 163 CG ARG A 19 8.713 -4.584 2.864 1.00 0.00 C ATOM 164 CD ARG A 19 8.356 -6.053 3.116 1.00 0.00 C ATOM 165 NE ARG A 19 9.526 -6.978 3.084 1.00 0.00 N ATOM 166 CZ ARG A 19 9.562 -8.247 3.567 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.550 -8.896 4.161 1.00 0.00 N ATOM 168 NH2 ARG A 19 10.700 -8.903 3.439 1.00 0.00 N ATOM 0 H ARG A 19 7.167 -2.363 1.246 1.00 0.00 H new ATOM 0 HA ARG A 19 9.909 -2.312 1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.079 -4.447 0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.791 -4.765 0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.609 -4.347 3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.909 -3.964 3.260 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.867 -6.136 4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.632 -6.374 2.367 1.00 0.00 H new ATOM 0 HE ARG A 19 10.382 -6.623 2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.649 -8.433 4.284 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.681 -9.853 4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.500 -8.454 2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.779 -9.859 3.785 1.00 0.00 H new ATOM 169 N LEU A 20 9.444 -2.275 -1.368 1.00 0.00 N ATOM 170 CA LEU A 20 10.127 -1.848 -2.631 1.00 0.00 C ATOM 171 C LEU A 20 10.701 -0.391 -2.619 1.00 0.00 C ATOM 172 O LEU A 20 11.870 -0.222 -2.981 1.00 0.00 O ATOM 173 CB LEU A 20 9.190 -2.094 -3.878 1.00 0.00 C ATOM 174 CG LEU A 20 9.139 -3.536 -4.497 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.792 -3.794 -5.216 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.318 -3.831 -5.468 1.00 0.00 C ATOM 0 H LEU A 20 8.438 -2.403 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 20 11.011 -2.481 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.175 -1.819 -3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.496 -1.405 -4.665 1.00 0.00 H new ATOM 0 HG LEU A 20 9.236 -4.219 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.789 -4.801 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.974 -3.695 -4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.663 -3.068 -6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.222 -4.844 -5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.297 -3.119 -6.293 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.263 -3.737 -4.932 1.00 0.00 H new ATOM 177 N HIS A 21 9.873 0.618 -2.252 1.00 0.00 N ATOM 178 CA HIS A 21 10.166 2.060 -2.418 1.00 0.00 C ATOM 179 C HIS A 21 9.609 2.713 -1.130 1.00 0.00 C ATOM 180 O HIS A 21 8.386 2.772 -0.939 1.00 0.00 O ATOM 181 CB HIS A 21 9.479 2.590 -3.714 1.00 0.00 C ATOM 182 CG HIS A 21 10.231 2.285 -5.003 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.313 3.017 -5.469 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.910 1.261 -5.909 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.559 2.352 -6.640 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.774 1.284 -6.989 1.00 0.00 N ATOM 0 H HIS A 21 8.964 0.446 -1.823 1.00 0.00 H new ATOM 0 HA HIS A 21 11.226 2.285 -2.538 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.480 2.159 -3.782 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.356 3.670 -3.628 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.103 0.555 -5.781 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.366 2.667 -7.285 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.815 0.680 -7.810 1.00 0.00 H new ATOM 187 N ALA A 22 10.528 3.142 -0.240 1.00 0.00 N ATOM 188 CA ALA A 22 10.182 3.752 1.075 1.00 0.00 C ATOM 189 C ALA A 22 9.738 5.245 1.050 1.00 0.00 C ATOM 190 O ALA A 22 8.750 5.549 1.729 1.00 0.00 O ATOM 191 CB ALA A 22 11.337 3.479 2.050 1.00 0.00 C ATOM 0 H ALA A 22 11.532 3.078 -0.406 1.00 0.00 H new ATOM 0 HA ALA A 22 9.269 3.267 1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.105 3.917 3.021 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.473 2.403 2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.254 3.923 1.661 1.00 0.00 H new