USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=2 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= -0.8 K(o=-0.8,f=-3.2!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HD1:sc= -3.92! C(o=-6.3!,f=-3.9!) USER MOD Single : A 21 ASN : amide:sc= -1.84! C(o=-1.8!,f=-10!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 15 -15.730 1.483 14.064 1.00 0.00 C HETATM 2 O ACE A 15 -16.935 1.616 14.271 1.00 0.00 O HETATM 3 CH3 ACE A 15 -14.868 2.746 14.123 1.00 0.00 C HETATM 0 H1 ACE A 15 -14.111 2.634 14.899 1.00 0.00 H new HETATM 0 H2 ACE A 15 -14.381 2.899 13.160 1.00 0.00 H new HETATM 0 H3 ACE A 15 -15.498 3.606 14.352 1.00 0.00 H new ATOM 4 N ASN A 16 -15.234 0.253 13.973 1.00 0.00 N ATOM 5 CA ASN A 16 -13.817 -0.137 14.004 1.00 0.00 C ATOM 6 C ASN A 16 -12.709 0.405 14.909 1.00 0.00 C ATOM 7 O ASN A 16 -11.886 1.192 14.443 1.00 0.00 O ATOM 8 CB ASN A 16 -13.203 -0.443 12.636 1.00 0.00 C ATOM 9 CG ASN A 16 -13.158 0.597 11.515 1.00 0.00 C ATOM 10 OD1 ASN A 16 -13.047 1.810 11.685 1.00 0.00 O ATOM 11 ND2 ASN A 16 -13.057 0.028 10.317 1.00 0.00 N ATOM 0 H ASN A 16 -15.847 -0.556 13.869 1.00 0.00 H new ATOM 0 HA ASN A 16 -14.135 -0.963 14.640 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.174 -0.755 12.816 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -13.734 -1.309 12.240 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.881 0.602 9.493 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.156 -0.983 10.223 1.00 0.00 H new ATOM 15 N TYR A 17 -12.459 -0.039 16.138 1.00 0.00 N ATOM 16 CA TYR A 17 -12.808 -1.219 16.941 1.00 0.00 C ATOM 17 C TYR A 17 -12.367 -2.608 16.475 1.00 0.00 C ATOM 18 O TYR A 17 -11.175 -2.907 16.526 1.00 0.00 O ATOM 19 CB TYR A 17 -13.939 -0.899 17.921 1.00 0.00 C ATOM 20 CG TYR A 17 -14.597 0.480 17.848 1.00 0.00 C ATOM 21 CD1 TYR A 17 -13.936 1.699 17.955 1.00 0.00 C ATOM 22 CD2 TYR A 17 -15.986 0.503 17.859 1.00 0.00 C ATOM 23 CE1 TYR A 17 -14.651 2.890 17.934 1.00 0.00 C ATOM 24 CE2 TYR A 17 -16.725 1.681 17.841 1.00 0.00 C ATOM 25 CZ TYR A 17 -16.040 2.889 17.866 1.00 0.00 C ATOM 26 OH TYR A 17 -16.752 4.047 17.907 1.00 0.00 O ATOM 0 H TYR A 17 -11.874 0.560 16.721 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.076 -1.577 17.664 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -14.720 -1.647 17.783 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -13.550 -1.028 18.931 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.861 1.720 18.055 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.516 -0.437 17.883 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.121 3.830 17.971 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -17.804 1.657 17.808 1.00 0.00 H new ATOM 0 HH TYR A 17 -17.709 3.845 17.846 1.00 0.00 H new ATOM 33 N HIS A 18 -13.191 -3.619 16.211 1.00 0.00 N ATOM 34 CA HIS A 18 -14.649 -3.803 16.223 1.00 0.00 C ATOM 35 C HIS A 18 -15.087 -5.236 16.533 1.00 0.00 C ATOM 36 O HIS A 18 -14.980 -6.177 15.748 1.00 0.00 O ATOM 37 CB HIS A 18 -15.296 -3.556 14.859 1.00 0.00 C ATOM 38 CG HIS A 18 -16.467 -2.573 14.797 1.00 0.00 C ATOM 39 ND1 HIS A 18 -17.023 -1.773 15.702 1.00 0.00 N flip ATOM 40 CD2 HIS A 18 -17.242 -2.613 13.716 1.00 0.00 C flip ATOM 41 CE1 HIS A 18 -18.086 -1.206 15.137 1.00 0.00 C flip ATOM 42 NE2 HIS A 18 -18.241 -1.765 13.940 1.00 0.00 N flip ATOM 0 H HIS A 18 -12.765 -4.501 15.928 1.00 0.00 H new ATOM 0 HA HIS A 18 -14.959 -3.091 16.987 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.522 -3.199 14.180 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -15.642 -4.515 14.473 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -17.090 -3.215 12.832 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -18.707 -0.436 15.570 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -19.007 -1.573 13.295 1.00 0.00 H new ATOM 47 N LEU A 19 -15.717 -5.447 17.685 1.00 0.00 N ATOM 48 CA LEU A 19 -16.275 -4.457 18.617 1.00 0.00 C ATOM 49 C LEU A 19 -16.366 -4.854 20.091 1.00 0.00 C ATOM 50 O LEU A 19 -17.367 -4.553 20.740 1.00 0.00 O ATOM 51 CB LEU A 19 -17.612 -3.900 18.125 1.00 0.00 C ATOM 52 CG LEU A 19 -18.633 -4.869 17.527 1.00 0.00 C ATOM 53 CD1 LEU A 19 -19.186 -5.787 18.619 1.00 0.00 C ATOM 54 CD2 LEU A 19 -19.793 -4.033 16.984 1.00 0.00 C ATOM 0 H LEU A 19 -15.866 -6.397 18.025 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.515 -3.676 18.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -18.089 -3.393 18.964 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -17.398 -3.140 17.374 1.00 0.00 H new ATOM 0 HG LEU A 19 -18.164 -5.471 16.749 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -19.912 -6.474 18.184 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -18.370 -6.356 19.064 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -19.671 -5.186 19.389 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -20.544 -4.692 16.548 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -20.241 -3.461 17.797 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -19.423 -3.350 16.220 1.00 0.00 H new ATOM 56 N GLU A 20 -15.156 -4.564 20.563 1.00 0.00 N ATOM 57 CA GLU A 20 -14.757 -4.399 21.968 1.00 0.00 C ATOM 58 C GLU A 20 -15.206 -3.058 22.553 1.00 0.00 C ATOM 59 O GLU A 20 -16.188 -3.044 23.293 1.00 0.00 O ATOM 60 CB GLU A 20 -13.251 -4.592 22.161 1.00 0.00 C ATOM 61 CG GLU A 20 -12.513 -3.802 21.079 1.00 0.00 C ATOM 62 CD GLU A 20 -11.006 -3.888 21.327 1.00 0.00 C ATOM 63 OE1 GLU A 20 -10.568 -4.976 20.895 1.00 0.00 O ATOM 64 OE2 GLU A 20 -10.377 -2.973 21.902 1.00 0.00 O ATOM 0 H GLU A 20 -14.367 -4.427 19.931 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.273 -5.185 22.519 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.950 -4.249 23.151 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.994 -5.649 22.098 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.754 -4.201 20.094 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.836 -2.761 21.089 1.00 0.00 H new ATOM 66 N ASN A 21 -14.870 -1.993 21.831 1.00 0.00 N ATOM 67 CA ASN A 21 -15.428 -0.659 22.092 1.00 0.00 C ATOM 68 C ASN A 21 -16.775 -0.448 21.397 1.00 0.00 C ATOM 69 O ASN A 21 -16.873 0.438 20.550 1.00 0.00 O ATOM 70 CB ASN A 21 -14.331 0.346 21.731 1.00 0.00 C ATOM 71 CG ASN A 21 -14.123 1.504 22.709 1.00 0.00 C ATOM 72 OD1 ASN A 21 -14.792 1.485 23.740 1.00 0.00 O ATOM 73 ND2 ASN A 21 -13.255 2.426 22.301 1.00 0.00 N ATOM 0 H ASN A 21 -14.210 -2.023 21.054 1.00 0.00 H new ATOM 0 HA ASN A 21 -15.689 -0.522 23.141 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.389 -0.195 21.636 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.559 0.763 20.750 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.078 3.250 22.876 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.767 2.309 21.413 1.00 0.00 H new ATOM 77 N GLU A 22 -17.678 -1.278 21.911 1.00 0.00 N ATOM 78 CA GLU A 22 -19.138 -1.253 21.740 1.00 0.00 C ATOM 79 C GLU A 22 -19.837 -2.123 22.786 1.00 0.00 C ATOM 80 O GLU A 22 -20.583 -1.553 23.581 1.00 0.00 O ATOM 81 CB GLU A 22 -19.674 -1.614 20.353 1.00 0.00 C ATOM 82 CG GLU A 22 -19.883 -0.361 19.500 1.00 0.00 C ATOM 83 CD GLU A 22 -21.163 0.389 19.874 1.00 0.00 C ATOM 84 OE1 GLU A 22 -22.282 -0.167 19.830 1.00 0.00 O ATOM 85 OE2 GLU A 22 -21.125 1.632 19.995 1.00 0.00 O ATOM 0 H GLU A 22 -17.389 -2.052 22.509 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.376 -0.198 21.876 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.976 -2.286 19.853 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -20.617 -2.151 20.453 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -19.027 0.304 19.619 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -19.924 -0.643 18.448 1.00 0.00 H new ATOM 87 N VAL A 23 -19.166 -3.233 23.079 1.00 0.00 N ATOM 88 CA VAL A 23 -19.394 -4.002 24.311 1.00 0.00 C ATOM 89 C VAL A 23 -18.846 -3.462 25.633 1.00 0.00 C ATOM 90 O VAL A 23 -19.559 -3.723 26.600 1.00 0.00 O ATOM 91 CB VAL A 23 -18.965 -5.451 24.068 1.00 0.00 C ATOM 92 CG1 VAL A 23 -19.074 -6.436 25.234 1.00 0.00 C ATOM 93 CG2 VAL A 23 -19.680 -6.114 22.889 1.00 0.00 C ATOM 0 H VAL A 23 -18.448 -3.630 22.473 1.00 0.00 H new ATOM 0 HA VAL A 23 -20.465 -3.907 24.490 1.00 0.00 H new ATOM 0 HB VAL A 23 -17.906 -5.282 23.874 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -18.735 -7.421 24.911 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -18.453 -6.091 26.061 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -20.112 -6.499 25.561 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -19.325 -7.139 22.778 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -20.755 -6.120 23.072 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -19.471 -5.556 21.976 1.00 0.00 H new ATOM 95 N ALA A 24 -17.770 -2.687 25.518 1.00 0.00 N ATOM 96 CA ALA A 24 -17.229 -1.879 26.620 1.00 0.00 C ATOM 97 C ALA A 24 -16.265 -0.921 25.917 1.00 0.00 C ATOM 98 O ALA A 24 -15.144 -1.340 25.634 1.00 0.00 O ATOM 99 CB ALA A 24 -16.306 -2.725 27.499 1.00 0.00 C ATOM 0 H ALA A 24 -17.241 -2.598 24.651 1.00 0.00 H new ATOM 0 HA ALA A 24 -18.032 -1.436 27.209 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -15.914 -2.112 28.310 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -16.867 -3.562 27.915 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -15.479 -3.105 26.899 1.00 0.00 H new ATOM 101 N ARG A 25 -16.694 0.286 25.556 1.00 0.00 N ATOM 102 CA ARG A 25 -17.972 1.012 25.540 1.00 0.00 C ATOM 103 C ARG A 25 -19.074 1.093 26.598 1.00 0.00 C ATOM 104 O ARG A 25 -19.243 2.066 27.332 1.00 0.00 O ATOM 105 CB ARG A 25 -18.573 1.315 24.166 1.00 0.00 C ATOM 106 CG ARG A 25 -17.756 2.483 23.609 1.00 0.00 C ATOM 107 CD ARG A 25 -18.233 3.088 22.287 1.00 0.00 C ATOM 108 NE ARG A 25 -17.786 4.489 22.260 1.00 0.00 N ATOM 109 CZ ARG A 25 -16.577 4.877 21.832 1.00 0.00 C ATOM 110 NH1 ARG A 25 -15.696 4.004 21.324 1.00 0.00 N ATOM 111 NH2 ARG A 25 -16.353 6.162 22.138 1.00 0.00 N ATOM 0 H ARG A 25 -15.986 0.919 25.183 1.00 0.00 H new ATOM 0 HA ARG A 25 -17.301 1.681 26.079 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -18.512 0.446 23.511 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -19.628 1.578 24.249 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -17.739 3.274 24.359 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -16.728 2.147 23.478 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -17.821 2.537 21.442 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.318 3.029 22.207 1.00 0.00 H new ATOM 0 HE ARG A 25 -18.434 5.207 22.586 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.939 3.016 21.256 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.783 4.328 21.006 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -17.064 6.700 22.633 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.471 6.602 21.876 1.00 0.00 H new ATOM 118 N LEU A 26 -19.879 0.043 26.731 1.00 0.00 N ATOM 119 CA LEU A 26 -21.140 -0.010 27.485 1.00 0.00 C ATOM 120 C LEU A 26 -20.875 -0.185 28.981 1.00 0.00 C ATOM 121 O LEU A 26 -21.752 -0.601 29.738 1.00 0.00 O ATOM 122 CB LEU A 26 -21.881 -1.007 26.591 1.00 0.00 C ATOM 123 CG LEU A 26 -23.293 -1.454 26.974 1.00 0.00 C ATOM 124 CD1 LEU A 26 -24.157 -0.192 26.943 1.00 0.00 C ATOM 125 CD2 LEU A 26 -23.757 -2.483 25.941 1.00 0.00 C ATOM 0 H LEU A 26 -19.660 -0.851 26.291 1.00 0.00 H new ATOM 0 HA LEU A 26 -21.788 0.855 27.626 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.935 -0.574 25.592 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.263 -1.902 26.517 1.00 0.00 H new ATOM 0 HG LEU A 26 -23.350 -1.917 27.959 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -25.183 -0.447 27.209 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.767 0.534 27.656 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -24.138 0.237 25.941 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -24.763 -2.820 26.190 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.761 -2.028 24.951 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -23.077 -3.335 25.946 1.00 0.00 H new ATOM 127 N LYS A 27 -19.637 -0.065 29.451 1.00 0.00 N ATOM 128 CA LYS A 27 -19.162 -0.096 30.842 1.00 0.00 C ATOM 129 C LYS A 27 -17.852 0.681 30.988 1.00 0.00 C ATOM 130 O LYS A 27 -17.215 0.719 32.039 1.00 0.00 O ATOM 131 CB LYS A 27 -19.015 -1.548 31.303 1.00 0.00 C ATOM 132 CG LYS A 27 -19.045 -1.687 32.827 1.00 0.00 C ATOM 133 CD LYS A 27 -20.460 -1.561 33.394 1.00 0.00 C ATOM 134 CE LYS A 27 -20.466 -1.923 34.881 1.00 0.00 C ATOM 135 NZ LYS A 27 -21.753 -1.500 35.452 1.00 0.00 N ATOM 0 H LYS A 27 -18.858 0.070 28.806 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.896 0.393 31.483 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -19.818 -2.146 30.871 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.077 -1.953 30.923 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.628 -2.653 33.110 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -18.408 -0.922 33.272 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -20.825 -0.543 33.258 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -21.138 -2.218 32.849 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -20.327 -2.996 35.011 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -19.641 -1.430 35.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -21.778 -1.737 36.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -21.864 -0.473 35.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -22.528 -1.991 34.962 1.00 0.00 H new ATOM 140 N LYS A 28 -17.808 1.698 30.131 1.00 0.00 N ATOM 141 CA LYS A 28 -16.692 2.638 29.954 1.00 0.00 C ATOM 142 C LYS A 28 -17.060 4.072 29.569 1.00 0.00 C ATOM 143 O LYS A 28 -16.236 4.870 29.126 1.00 0.00 O ATOM 144 CB LYS A 28 -15.875 2.018 28.819 1.00 0.00 C ATOM 145 CG LYS A 28 -14.613 1.415 29.438 1.00 0.00 C ATOM 146 CD LYS A 28 -13.484 2.412 29.708 1.00 0.00 C ATOM 147 CE LYS A 28 -12.354 1.603 30.349 1.00 0.00 C ATOM 148 NZ LYS A 28 -11.212 2.496 30.588 1.00 0.00 N ATOM 0 H LYS A 28 -18.588 1.904 29.506 1.00 0.00 H new ATOM 0 HA LYS A 28 -16.182 2.756 30.910 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -16.454 1.251 28.304 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.615 2.773 28.077 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.883 0.932 30.377 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.238 0.636 28.775 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.151 2.884 28.784 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.818 3.210 30.371 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.691 1.161 31.287 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.061 0.781 29.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.436 1.958 31.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.890 2.897 29.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.501 3.266 31.225 1.00 0.00 H new ATOM 153 N LEU A 29 -18.207 4.487 30.101 1.00 0.00 N ATOM 154 CA LEU A 29 -18.858 5.725 29.649 1.00 0.00 C ATOM 155 C LEU A 29 -19.760 6.309 30.739 1.00 0.00 C ATOM 156 O LEU A 29 -20.027 7.509 30.764 1.00 0.00 O ATOM 157 CB LEU A 29 -19.569 5.499 28.313 1.00 0.00 C ATOM 158 CG LEU A 29 -20.575 6.523 27.786 1.00 0.00 C ATOM 159 CD1 LEU A 29 -19.852 7.840 27.494 1.00 0.00 C ATOM 160 CD2 LEU A 29 -21.379 6.014 26.587 1.00 0.00 C ATOM 0 H LEU A 29 -18.706 3.992 30.840 1.00 0.00 H new ATOM 0 HA LEU A 29 -18.096 6.483 29.466 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -18.796 5.386 27.552 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -20.089 4.544 28.383 1.00 0.00 H new ATOM 0 HG LEU A 29 -21.321 6.698 28.562 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -20.567 8.572 27.118 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -19.396 8.216 28.410 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -19.078 7.672 26.746 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -22.075 6.787 26.261 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -20.699 5.769 25.771 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -21.936 5.122 26.875 1.00 0.00 H new ATOM 162 N VAL A 30 -20.577 5.429 31.311 1.00 0.00 N ATOM 163 CA VAL A 30 -21.381 5.774 32.492 1.00 0.00 C ATOM 164 C VAL A 30 -20.622 5.656 33.815 1.00 0.00 C ATOM 165 O VAL A 30 -20.268 4.574 34.279 1.00 0.00 O ATOM 166 CB VAL A 30 -22.619 4.875 32.522 1.00 0.00 C ATOM 167 CG1 VAL A 30 -23.569 5.331 33.631 1.00 0.00 C ATOM 168 CG2 VAL A 30 -23.362 4.934 31.186 1.00 0.00 C ATOM 0 H VAL A 30 -20.704 4.472 30.981 1.00 0.00 H new ATOM 0 HA VAL A 30 -21.655 6.825 32.397 1.00 0.00 H new ATOM 0 HB VAL A 30 -22.290 3.853 32.708 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -24.448 4.686 33.646 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -23.060 5.273 34.593 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -23.877 6.360 33.446 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -24.239 4.288 31.228 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -23.676 5.959 30.989 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -22.701 4.597 30.387 1.00 0.00 H new ATOM 170 N GLY A 31 -20.283 6.871 34.236 1.00 0.00 N ATOM 171 CA GLY A 31 -19.210 7.236 35.173 1.00 0.00 C ATOM 172 C GLY A 31 -19.577 7.127 36.655 1.00 0.00 C ATOM 173 O GLY A 31 -20.073 7.983 37.386 1.00 0.00 O ATOM 0 H GLY A 31 -20.787 7.695 33.909 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -18.348 6.598 34.980 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -18.901 8.260 34.966 1.00 0.00 H new HETATM 175 N NH2 A 32 -19.024 6.088 37.273 1.00 0.00 N TER 178 NH2 A 32