USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 41 hydrogens (2 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 Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.856 USER MOD Single : A 18 HIS :FLIP no HD1:sc= -1.37 F(o=-4.1!,f=-1.4) USER MOD Single : A 21 ASN : amide:sc= 0.13 K(o=0.13,f=-2.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 130:sc= 1.28 (180deg=0.56) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 15 -8.691 -5.776 21.598 1.00 0.00 C HETATM 2 O ACE A 15 -8.934 -5.602 22.791 1.00 0.00 O HETATM 3 CH3 ACE A 15 -8.425 -7.201 21.110 1.00 0.00 C HETATM 0 H1 ACE A 15 -9.163 -7.471 20.355 1.00 0.00 H new HETATM 0 H2 ACE A 15 -7.426 -7.257 20.677 1.00 0.00 H new HETATM 0 H3 ACE A 15 -8.496 -7.892 21.950 1.00 0.00 H new ATOM 4 N ASN A 16 -8.662 -4.736 20.770 1.00 0.00 N ATOM 5 CA ASN A 16 -8.452 -4.562 19.325 1.00 0.00 C ATOM 6 C ASN A 16 -9.137 -5.496 18.325 1.00 0.00 C ATOM 7 O ASN A 16 -8.549 -6.545 18.063 1.00 0.00 O ATOM 8 CB ASN A 16 -6.981 -4.292 19.004 1.00 0.00 C ATOM 9 CG ASN A 16 -6.611 -3.977 17.553 1.00 0.00 C ATOM 10 OD1 ASN A 16 -6.362 -4.881 16.758 1.00 0.00 O ATOM 11 ND2 ASN A 16 -6.617 -2.696 17.194 1.00 0.00 N ATOM 0 H ASN A 16 -8.816 -3.814 21.179 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.051 -3.672 19.133 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.652 -3.457 19.622 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.405 -5.164 19.314 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.410 -2.436 16.230 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.829 -1.974 17.883 1.00 0.00 H new ATOM 15 N TYR A 17 -10.333 -5.275 17.788 1.00 0.00 N ATOM 16 CA TYR A 17 -11.147 -4.050 17.801 1.00 0.00 C ATOM 17 C TYR A 17 -12.599 -4.387 17.462 1.00 0.00 C ATOM 18 O TYR A 17 -12.801 -4.819 16.327 1.00 0.00 O ATOM 19 CB TYR A 17 -10.594 -2.965 16.875 1.00 0.00 C ATOM 20 CG TYR A 17 -11.481 -1.720 16.808 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.871 -0.996 17.929 1.00 0.00 C ATOM 22 CD2 TYR A 17 -12.302 -1.651 15.689 1.00 0.00 C ATOM 23 CE1 TYR A 17 -13.068 -0.288 17.941 1.00 0.00 C ATOM 24 CE2 TYR A 17 -13.548 -1.036 15.671 1.00 0.00 C ATOM 25 CZ TYR A 17 -13.922 -0.403 16.850 1.00 0.00 C ATOM 26 OH TYR A 17 -15.025 0.381 16.973 1.00 0.00 O ATOM 0 H TYR A 17 -10.810 -6.020 17.280 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.105 -3.635 18.808 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -9.600 -2.677 17.217 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.480 -3.376 15.872 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.236 -0.983 18.802 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.949 -2.104 14.775 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -13.329 0.339 18.781 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -14.184 -1.049 14.798 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.595 0.269 16.184 1.00 0.00 H new ATOM 33 N HIS A 18 -13.467 -3.699 18.197 1.00 0.00 N ATOM 34 CA HIS A 18 -14.931 -3.671 18.339 1.00 0.00 C ATOM 35 C HIS A 18 -15.825 -4.662 19.087 1.00 0.00 C ATOM 36 O HIS A 18 -16.867 -5.090 18.592 1.00 0.00 O ATOM 37 CB HIS A 18 -15.645 -3.438 17.006 1.00 0.00 C ATOM 38 CG HIS A 18 -15.609 -4.542 15.948 1.00 0.00 C ATOM 39 ND1 HIS A 18 -15.286 -5.811 16.182 1.00 0.00 N flip ATOM 40 CD2 HIS A 18 -15.854 -4.431 14.645 1.00 0.00 C flip ATOM 41 CE1 HIS A 18 -15.336 -6.456 15.021 1.00 0.00 C flip ATOM 42 NE2 HIS A 18 -15.655 -5.604 14.051 1.00 0.00 N flip ATOM 0 H HIS A 18 -13.079 -3.007 18.838 1.00 0.00 H new ATOM 0 HA HIS A 18 -14.845 -2.876 19.079 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -16.691 -3.225 17.225 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -15.223 -2.538 16.558 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -16.167 -3.526 14.146 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -15.147 -7.511 14.886 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -15.731 -5.809 13.055 1.00 0.00 H new ATOM 47 N LEU A 19 -15.442 -5.365 20.149 1.00 0.00 N ATOM 48 CA LEU A 19 -14.279 -5.856 20.903 1.00 0.00 C ATOM 49 C LEU A 19 -13.569 -4.777 21.723 1.00 0.00 C ATOM 50 O LEU A 19 -12.954 -5.094 22.740 1.00 0.00 O ATOM 51 CB LEU A 19 -13.206 -6.487 20.015 1.00 0.00 C ATOM 52 CG LEU A 19 -13.493 -7.867 19.418 1.00 0.00 C ATOM 53 CD1 LEU A 19 -14.931 -8.272 19.087 1.00 0.00 C ATOM 54 CD2 LEU A 19 -12.801 -7.800 18.056 1.00 0.00 C ATOM 0 H LEU A 19 -16.237 -5.724 20.678 1.00 0.00 H new ATOM 0 HA LEU A 19 -14.724 -6.599 21.565 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.007 -5.801 19.192 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -12.288 -6.559 20.599 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.177 -8.585 20.175 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.939 -9.281 18.674 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.534 -8.247 19.995 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -15.346 -7.577 18.356 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.940 -8.745 17.530 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.233 -6.990 17.468 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.736 -7.617 18.198 1.00 0.00 H new ATOM 56 N GLU A 20 -14.152 -3.587 21.615 1.00 0.00 N ATOM 57 CA GLU A 20 -13.630 -2.333 22.176 1.00 0.00 C ATOM 58 C GLU A 20 -14.629 -1.176 22.249 1.00 0.00 C ATOM 59 O GLU A 20 -15.358 -1.103 23.236 1.00 0.00 O ATOM 60 CB GLU A 20 -12.440 -1.861 21.337 1.00 0.00 C ATOM 61 CG GLU A 20 -11.129 -2.615 21.563 1.00 0.00 C ATOM 62 CD GLU A 20 -9.878 -1.745 21.419 1.00 0.00 C ATOM 63 OE1 GLU A 20 -9.790 -0.894 20.508 1.00 0.00 O ATOM 64 OE2 GLU A 20 -8.898 -1.995 22.154 1.00 0.00 O ATOM 0 H GLU A 20 -15.033 -3.459 21.117 1.00 0.00 H new ATOM 0 HA GLU A 20 -13.362 -2.579 23.203 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.707 -1.942 20.283 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.270 -0.804 21.543 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.141 -3.053 22.561 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.069 -3.440 20.853 1.00 0.00 H new ATOM 66 N ASN A 21 -14.894 -0.533 21.115 1.00 0.00 N ATOM 67 CA ASN A 21 -16.050 0.362 20.958 1.00 0.00 C ATOM 68 C ASN A 21 -17.274 -0.465 20.556 1.00 0.00 C ATOM 69 O ASN A 21 -17.750 -0.362 19.426 1.00 0.00 O ATOM 70 CB ASN A 21 -15.709 1.522 20.020 1.00 0.00 C ATOM 71 CG ASN A 21 -16.820 2.562 20.183 1.00 0.00 C ATOM 72 OD1 ASN A 21 -17.604 2.697 19.244 1.00 0.00 O ATOM 73 ND2 ASN A 21 -16.554 3.481 21.106 1.00 0.00 N ATOM 0 H ASN A 21 -14.318 -0.614 20.277 1.00 0.00 H new ATOM 0 HA ASN A 21 -16.307 0.842 21.902 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.739 1.950 20.271 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -15.648 1.179 18.987 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -17.017 4.389 21.070 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.887 3.278 21.850 1.00 0.00 H new ATOM 77 N GLU A 22 -17.758 -1.072 21.635 1.00 0.00 N ATOM 78 CA GLU A 22 -18.955 -1.825 22.035 1.00 0.00 C ATOM 79 C GLU A 22 -18.927 -1.859 23.565 1.00 0.00 C ATOM 80 O GLU A 22 -19.865 -1.358 24.183 1.00 0.00 O ATOM 81 CB GLU A 22 -19.065 -3.234 21.449 1.00 0.00 C ATOM 82 CG GLU A 22 -19.091 -3.259 19.919 1.00 0.00 C ATOM 83 CD GLU A 22 -19.901 -4.425 19.352 1.00 0.00 C ATOM 84 OE1 GLU A 22 -20.173 -5.377 20.115 1.00 0.00 O ATOM 85 OE2 GLU A 22 -20.345 -4.314 18.188 1.00 0.00 O ATOM 0 H GLU A 22 -17.158 -1.032 22.459 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.838 -1.325 21.636 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.224 -3.831 21.800 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.971 -3.707 21.828 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -19.510 -2.322 19.553 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -18.069 -3.319 19.545 1.00 0.00 H new ATOM 87 N VAL A 23 -17.844 -2.321 24.183 1.00 0.00 N ATOM 88 CA VAL A 23 -17.872 -2.090 25.633 1.00 0.00 C ATOM 89 C VAL A 23 -17.648 -0.636 26.052 1.00 0.00 C ATOM 90 O VAL A 23 -18.657 -0.135 26.543 1.00 0.00 O ATOM 91 CB VAL A 23 -17.093 -3.152 26.413 1.00 0.00 C ATOM 92 CG1 VAL A 23 -16.613 -2.654 27.777 1.00 0.00 C ATOM 93 CG2 VAL A 23 -17.867 -4.448 26.667 1.00 0.00 C ATOM 0 H VAL A 23 -17.036 -2.795 23.779 1.00 0.00 H new ATOM 0 HA VAL A 23 -18.905 -2.242 25.945 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.250 -3.360 25.754 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.067 -3.450 28.284 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.957 -1.794 27.640 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -17.472 -2.362 28.381 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -17.240 -5.143 27.225 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -18.766 -4.228 27.243 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -18.147 -4.897 25.714 1.00 0.00 H new ATOM 95 N ALA A 24 -16.786 0.030 25.286 1.00 0.00 N ATOM 96 CA ALA A 24 -16.602 1.488 25.329 1.00 0.00 C ATOM 97 C ALA A 24 -17.685 2.213 24.525 1.00 0.00 C ATOM 98 O ALA A 24 -17.532 3.317 24.008 1.00 0.00 O ATOM 99 CB ALA A 24 -15.205 1.858 24.826 1.00 0.00 C ATOM 0 H ALA A 24 -16.183 -0.432 24.605 1.00 0.00 H new ATOM 0 HA ALA A 24 -16.697 1.812 26.365 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -15.080 2.940 24.862 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -14.454 1.385 25.458 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -15.085 1.513 23.799 1.00 0.00 H new ATOM 101 N ARG A 25 -18.914 1.830 24.857 1.00 0.00 N ATOM 102 CA ARG A 25 -20.213 2.294 24.348 1.00 0.00 C ATOM 103 C ARG A 25 -21.492 1.983 25.128 1.00 0.00 C ATOM 104 O ARG A 25 -22.576 2.488 24.839 1.00 0.00 O ATOM 105 CB ARG A 25 -20.569 1.683 22.991 1.00 0.00 C ATOM 106 CG ARG A 25 -19.723 1.949 21.744 1.00 0.00 C ATOM 107 CD ARG A 25 -20.513 1.512 20.509 1.00 0.00 C ATOM 108 NE ARG A 25 -21.449 2.547 20.046 1.00 0.00 N ATOM 109 CZ ARG A 25 -21.245 3.527 19.154 1.00 0.00 C ATOM 110 NH1 ARG A 25 -20.205 3.512 18.309 1.00 0.00 N ATOM 111 NH2 ARG A 25 -22.174 4.467 18.937 1.00 0.00 N ATOM 0 H ARG A 25 -19.045 1.109 25.566 1.00 0.00 H new ATOM 0 HA ARG A 25 -19.998 3.362 24.384 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -20.598 0.602 23.129 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -21.585 2.002 22.758 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -19.473 3.008 21.677 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -18.782 1.402 21.803 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -19.819 1.268 19.705 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -21.067 0.602 20.739 1.00 0.00 H new ATOM 0 HE ARG A 25 -22.381 2.515 20.460 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -19.540 2.739 18.333 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -20.079 4.274 17.642 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -23.053 4.444 19.454 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -22.003 5.206 18.255 1.00 0.00 H new ATOM 118 N LEU A 26 -21.332 1.105 26.115 1.00 0.00 N ATOM 119 CA LEU A 26 -22.468 0.755 26.978 1.00 0.00 C ATOM 120 C LEU A 26 -22.151 0.068 28.308 1.00 0.00 C ATOM 121 O LEU A 26 -23.043 -0.196 29.113 1.00 0.00 O ATOM 122 CB LEU A 26 -23.413 -0.175 26.215 1.00 0.00 C ATOM 123 CG LEU A 26 -22.800 -1.357 25.463 1.00 0.00 C ATOM 124 CD1 LEU A 26 -22.176 -2.459 26.322 1.00 0.00 C ATOM 125 CD2 LEU A 26 -23.856 -2.000 24.560 1.00 0.00 C ATOM 0 H LEU A 26 -20.456 0.632 26.337 1.00 0.00 H new ATOM 0 HA LEU A 26 -22.897 1.723 27.235 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -24.139 -0.571 26.926 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -23.967 0.428 25.496 1.00 0.00 H new ATOM 0 HG LEU A 26 -21.976 -0.914 24.904 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -21.776 -3.241 25.676 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -21.371 -2.039 26.925 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.936 -2.884 26.977 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -23.415 -2.842 24.026 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -24.689 -2.353 25.168 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -24.217 -1.264 23.842 1.00 0.00 H new ATOM 127 N LYS A 27 -20.892 0.261 28.692 1.00 0.00 N ATOM 128 CA LYS A 27 -20.277 -0.332 29.887 1.00 0.00 C ATOM 129 C LYS A 27 -19.109 0.590 30.244 1.00 0.00 C ATOM 130 O LYS A 27 -18.150 0.161 30.884 1.00 0.00 O ATOM 131 CB LYS A 27 -19.771 -1.701 29.428 1.00 0.00 C ATOM 132 CG LYS A 27 -20.194 -2.923 30.248 1.00 0.00 C ATOM 133 CD LYS A 27 -20.431 -2.789 31.754 1.00 0.00 C ATOM 134 CE LYS A 27 -21.127 -4.030 32.314 1.00 0.00 C ATOM 135 NZ LYS A 27 -21.500 -3.971 33.735 1.00 0.00 N ATOM 0 H LYS A 27 -20.247 0.852 28.167 1.00 0.00 H new ATOM 0 HA LYS A 27 -20.937 -0.441 30.747 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -20.102 -1.855 28.401 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.682 -1.668 29.411 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -21.115 -3.306 29.808 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -19.431 -3.688 30.107 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -19.479 -2.641 32.263 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -21.039 -1.906 31.953 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -22.028 -4.212 31.729 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -20.472 -4.888 32.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -21.963 -4.861 34.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -20.646 -3.833 34.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -22.155 -3.178 33.889 1.00 0.00 H new ATOM 140 N LYS A 28 -19.437 1.878 30.202 1.00 0.00 N ATOM 141 CA LYS A 28 -18.658 3.100 29.954 1.00 0.00 C ATOM 142 C LYS A 28 -19.266 3.811 28.743 1.00 0.00 C ATOM 143 O LYS A 28 -19.227 3.138 27.714 1.00 0.00 O ATOM 144 CB LYS A 28 -17.186 2.767 29.703 1.00 0.00 C ATOM 145 CG LYS A 28 -16.243 3.941 29.428 1.00 0.00 C ATOM 146 CD LYS A 28 -15.893 4.516 30.801 1.00 0.00 C ATOM 147 CE LYS A 28 -14.785 5.565 30.699 1.00 0.00 C ATOM 148 NZ LYS A 28 -14.361 6.103 32.000 1.00 0.00 N ATOM 0 H LYS A 28 -20.411 2.132 30.367 1.00 0.00 H new ATOM 0 HA LYS A 28 -18.697 3.749 30.829 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -16.809 2.226 30.571 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -17.133 2.085 28.855 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.348 3.610 28.902 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.723 4.691 28.800 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.781 4.964 31.247 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.575 3.711 31.464 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.923 5.123 30.200 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.131 6.386 30.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.324 6.060 32.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.673 7.091 32.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.785 5.539 32.764 1.00 0.00 H new ATOM 153 N LEU A 29 -20.361 4.503 29.044 1.00 0.00 N ATOM 154 CA LEU A 29 -21.248 4.911 30.143 1.00 0.00 C ATOM 155 C LEU A 29 -20.620 5.308 31.482 1.00 0.00 C ATOM 156 O LEU A 29 -19.991 6.363 31.550 1.00 0.00 O ATOM 157 CB LEU A 29 -22.514 4.064 30.010 1.00 0.00 C ATOM 158 CG LEU A 29 -23.672 4.411 30.948 1.00 0.00 C ATOM 159 CD1 LEU A 29 -24.214 5.781 30.532 1.00 0.00 C ATOM 160 CD2 LEU A 29 -24.755 3.363 30.692 1.00 0.00 C ATOM 0 H LEU A 29 -20.782 4.936 28.222 1.00 0.00 H new ATOM 0 HA LEU A 29 -21.583 5.946 30.071 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -22.871 4.144 28.983 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -22.244 3.020 30.173 1.00 0.00 H new ATOM 0 HG LEU A 29 -23.368 4.428 31.995 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -25.043 6.057 31.184 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -23.423 6.526 30.616 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -24.563 5.736 29.500 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -25.612 3.560 31.337 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -25.067 3.410 29.649 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -24.359 2.371 30.908 1.00 0.00 H new ATOM 162 N VAL A 30 -20.996 4.539 32.501 1.00 0.00 N ATOM 163 CA VAL A 30 -20.486 4.487 33.879 1.00 0.00 C ATOM 164 C VAL A 30 -19.264 3.584 34.051 1.00 0.00 C ATOM 165 O VAL A 30 -19.294 2.502 33.468 1.00 0.00 O ATOM 166 CB VAL A 30 -21.594 3.882 34.743 1.00 0.00 C ATOM 167 CG1 VAL A 30 -21.261 3.782 36.233 1.00 0.00 C ATOM 168 CG2 VAL A 30 -22.749 4.878 34.861 1.00 0.00 C ATOM 0 H VAL A 30 -21.747 3.861 32.372 1.00 0.00 H new ATOM 0 HA VAL A 30 -20.196 5.500 34.156 1.00 0.00 H new ATOM 0 HB VAL A 30 -21.777 2.919 34.266 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -22.104 3.342 36.765 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -20.380 3.155 36.368 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -21.062 4.778 36.629 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -23.539 4.448 35.476 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -22.390 5.798 35.322 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -23.142 5.099 33.869 1.00 0.00 H new ATOM 170 N GLY A 31 -18.178 4.072 34.643 1.00 0.00 N ATOM 171 CA GLY A 31 -16.977 3.246 34.836 1.00 0.00 C ATOM 172 C GLY A 31 -15.653 4.008 34.750 1.00 0.00 C ATOM 173 O GLY A 31 -14.900 4.098 33.781 1.00 0.00 O ATOM 0 H GLY A 31 -18.098 5.025 34.997 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.039 2.762 35.811 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.974 2.454 34.087 1.00 0.00 H new HETATM 175 N NH2 A 32 -15.210 4.524 35.893 1.00 0.00 N TER 178 NH2 A 32