USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 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 Set 1.1: A 17 TYR OH : rot 93:sc= 0.26 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -3.28 K(o=-3,f=-3.9!) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00732) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 15 -19.662 -9.320 16.892 1.00 0.00 C HETATM 2 O ACE A 15 -20.706 -9.748 17.382 1.00 0.00 O HETATM 3 CH3 ACE A 15 -19.550 -9.136 15.377 1.00 0.00 C HETATM 0 H1 ACE A 15 -19.346 -8.089 15.152 1.00 0.00 H new HETATM 0 H2 ACE A 15 -18.738 -9.754 14.994 1.00 0.00 H new HETATM 0 H3 ACE A 15 -20.486 -9.434 14.904 1.00 0.00 H new ATOM 4 N ASN A 16 -18.643 -9.021 17.694 1.00 0.00 N ATOM 5 CA ASN A 16 -17.231 -8.684 17.470 1.00 0.00 C ATOM 6 C ASN A 16 -17.004 -7.274 16.922 1.00 0.00 C ATOM 7 O ASN A 16 -17.308 -6.301 17.612 1.00 0.00 O ATOM 8 CB ASN A 16 -16.392 -9.833 16.908 1.00 0.00 C ATOM 9 CG ASN A 16 -15.695 -10.746 17.919 1.00 0.00 C ATOM 10 OD1 ASN A 16 -14.605 -10.224 18.473 1.00 0.00 O flip ATOM 11 ND2 ASN A 16 -16.026 -11.917 18.097 1.00 0.00 N flip ATOM 0 H ASN A 16 -18.823 -9.007 18.698 1.00 0.00 H new ATOM 0 HA ASN A 16 -16.776 -8.583 18.455 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -17.038 -10.450 16.284 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -15.630 -9.408 16.255 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -16.870 -12.281 17.655 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -15.457 -12.524 18.687 1.00 0.00 H new ATOM 15 N TYR A 17 -16.447 -7.106 15.727 1.00 0.00 N ATOM 16 CA TYR A 17 -16.332 -5.831 15.003 1.00 0.00 C ATOM 17 C TYR A 17 -15.822 -4.452 15.427 1.00 0.00 C ATOM 18 O TYR A 17 -14.733 -4.077 14.996 1.00 0.00 O ATOM 19 CB TYR A 17 -17.536 -5.911 14.063 1.00 0.00 C ATOM 20 CG TYR A 17 -18.761 -5.053 14.391 1.00 0.00 C ATOM 21 CD1 TYR A 17 -19.708 -5.417 15.341 1.00 0.00 C ATOM 22 CD2 TYR A 17 -19.178 -4.084 13.486 1.00 0.00 C ATOM 23 CE1 TYR A 17 -20.991 -4.885 15.403 1.00 0.00 C ATOM 24 CE2 TYR A 17 -20.455 -3.536 13.486 1.00 0.00 C ATOM 25 CZ TYR A 17 -21.338 -3.889 14.499 1.00 0.00 C ATOM 26 OH TYR A 17 -22.547 -3.295 14.687 1.00 0.00 O ATOM 0 H TYR A 17 -16.043 -7.886 15.208 1.00 0.00 H new ATOM 0 HA TYR A 17 -15.286 -5.796 14.699 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -17.197 -5.641 13.063 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -17.858 -6.951 14.021 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -19.430 -6.158 16.076 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -18.473 -3.739 12.744 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -21.701 -5.238 16.136 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -20.756 -2.847 12.711 1.00 0.00 H new ATOM 0 HH TYR A 17 -22.434 -2.489 15.234 1.00 0.00 H new ATOM 33 N HIS A 18 -16.634 -3.897 16.323 1.00 0.00 N ATOM 34 CA HIS A 18 -16.439 -2.618 17.020 1.00 0.00 C ATOM 35 C HIS A 18 -17.098 -2.746 18.395 1.00 0.00 C ATOM 36 O HIS A 18 -16.437 -2.272 19.318 1.00 0.00 O ATOM 37 CB HIS A 18 -17.038 -1.397 16.319 1.00 0.00 C ATOM 38 CG HIS A 18 -18.526 -1.257 15.989 1.00 0.00 C ATOM 39 ND1 HIS A 18 -19.091 -0.180 15.449 1.00 0.00 N ATOM 40 CD2 HIS A 18 -19.494 -2.023 16.481 1.00 0.00 C ATOM 41 CE1 HIS A 18 -20.408 -0.299 15.589 1.00 0.00 C ATOM 42 NE2 HIS A 18 -20.661 -1.448 16.207 1.00 0.00 N ATOM 0 H HIS A 18 -17.502 -4.353 16.603 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.364 -2.442 17.058 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -16.777 -0.533 16.931 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -16.503 -1.292 15.375 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -18.601 0.598 15.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -19.356 -2.953 17.012 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -21.146 0.416 15.257 1.00 0.00 H new ATOM 47 N LEU A 19 -17.880 -3.799 18.612 1.00 0.00 N ATOM 48 CA LEU A 19 -18.750 -4.056 19.769 1.00 0.00 C ATOM 49 C LEU A 19 -18.064 -4.556 21.042 1.00 0.00 C ATOM 50 O LEU A 19 -18.354 -4.223 22.190 1.00 0.00 O ATOM 51 CB LEU A 19 -19.915 -4.940 19.322 1.00 0.00 C ATOM 52 CG LEU A 19 -21.253 -4.296 19.692 1.00 0.00 C ATOM 53 CD1 LEU A 19 -21.301 -2.824 19.276 1.00 0.00 C ATOM 54 CD2 LEU A 19 -22.369 -5.035 18.952 1.00 0.00 C ATOM 0 H LEU A 19 -17.930 -4.559 17.933 1.00 0.00 H new ATOM 0 HA LEU A 19 -19.120 -3.085 20.098 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -19.867 -5.097 18.244 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -19.835 -5.921 19.791 1.00 0.00 H new ATOM 0 HG LEU A 19 -21.376 -4.359 20.773 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -22.265 -2.399 19.554 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -20.504 -2.277 19.780 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -21.168 -2.746 18.197 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -23.331 -4.588 19.205 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -22.205 -4.959 17.877 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -22.368 -6.085 19.246 1.00 0.00 H new ATOM 56 N GLU A 20 -16.891 -5.060 20.669 1.00 0.00 N ATOM 57 CA GLU A 20 -15.778 -5.272 21.606 1.00 0.00 C ATOM 58 C GLU A 20 -14.931 -4.125 22.161 1.00 0.00 C ATOM 59 O GLU A 20 -15.089 -3.858 23.351 1.00 0.00 O ATOM 60 CB GLU A 20 -14.823 -6.245 20.914 1.00 0.00 C ATOM 61 CG GLU A 20 -14.579 -6.103 19.410 1.00 0.00 C ATOM 62 CD GLU A 20 -13.736 -7.253 18.856 1.00 0.00 C ATOM 63 OE1 GLU A 20 -13.057 -7.891 19.689 1.00 0.00 O ATOM 64 OE2 GLU A 20 -13.845 -7.574 17.652 1.00 0.00 O ATOM 0 H GLU A 20 -16.679 -5.335 19.710 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.300 -5.591 22.508 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.857 -6.168 21.413 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -15.195 -7.254 21.093 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -15.536 -6.071 18.889 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -14.076 -5.156 19.212 1.00 0.00 H new ATOM 66 N ASN A 21 -14.489 -3.246 21.265 1.00 0.00 N ATOM 67 CA ASN A 21 -13.900 -1.957 21.655 1.00 0.00 C ATOM 68 C ASN A 21 -14.979 -0.877 21.550 1.00 0.00 C ATOM 69 O ASN A 21 -14.928 0.168 20.902 1.00 0.00 O ATOM 70 CB ASN A 21 -12.822 -1.706 20.599 1.00 0.00 C ATOM 71 CG ASN A 21 -11.538 -2.521 20.766 1.00 0.00 C ATOM 72 OD1 ASN A 21 -10.788 -2.275 21.709 1.00 0.00 O ATOM 73 ND2 ASN A 21 -11.061 -3.088 19.662 1.00 0.00 N ATOM 0 H ASN A 21 -14.526 -3.400 20.257 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.503 -1.950 22.670 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.243 -1.920 19.617 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.564 -0.647 20.612 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.070 -3.320 19.595 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.686 -3.291 18.882 1.00 0.00 H new ATOM 77 N GLU A 22 -15.976 -1.166 22.381 1.00 0.00 N ATOM 78 CA GLU A 22 -17.184 -0.340 22.528 1.00 0.00 C ATOM 79 C GLU A 22 -17.952 -0.667 23.811 1.00 0.00 C ATOM 80 O GLU A 22 -18.083 0.242 24.630 1.00 0.00 O ATOM 81 CB GLU A 22 -18.219 -0.568 21.425 1.00 0.00 C ATOM 82 CG GLU A 22 -18.056 0.315 20.186 1.00 0.00 C ATOM 83 CD GLU A 22 -19.145 1.380 20.050 1.00 0.00 C ATOM 84 OE1 GLU A 22 -18.970 2.474 20.628 1.00 0.00 O ATOM 85 OE2 GLU A 22 -20.209 1.021 19.500 1.00 0.00 O ATOM 0 H GLU A 22 -15.974 -1.990 22.982 1.00 0.00 H new ATOM 0 HA GLU A 22 -16.791 0.677 22.509 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.173 -1.612 21.116 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.213 -0.402 21.841 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -17.083 0.804 20.223 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -18.062 -0.315 19.297 1.00 0.00 H new ATOM 87 N VAL A 23 -18.010 -1.957 24.126 1.00 0.00 N ATOM 88 CA VAL A 23 -18.212 -2.336 25.533 1.00 0.00 C ATOM 89 C VAL A 23 -16.943 -1.962 26.302 1.00 0.00 C ATOM 90 O VAL A 23 -17.185 -1.153 27.195 1.00 0.00 O ATOM 91 CB VAL A 23 -18.633 -3.788 25.763 1.00 0.00 C ATOM 92 CG1 VAL A 23 -18.825 -4.249 27.210 1.00 0.00 C ATOM 93 CG2 VAL A 23 -20.035 -3.920 25.168 1.00 0.00 C ATOM 0 H VAL A 23 -17.925 -2.731 23.467 1.00 0.00 H new ATOM 0 HA VAL A 23 -19.071 -1.780 25.910 1.00 0.00 H new ATOM 0 HB VAL A 23 -17.824 -4.380 25.335 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -19.122 -5.298 27.221 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.889 -4.131 27.757 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -19.600 -3.647 27.684 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -20.392 -4.941 25.302 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -20.711 -3.230 25.673 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -20.003 -3.684 24.104 1.00 0.00 H new ATOM 95 N ALA A 24 -15.741 -2.250 25.813 1.00 0.00 N ATOM 96 CA ALA A 24 -14.547 -1.528 26.276 1.00 0.00 C ATOM 97 C ALA A 24 -14.272 -0.167 25.633 1.00 0.00 C ATOM 98 O ALA A 24 -13.402 0.035 24.787 1.00 0.00 O ATOM 99 CB ALA A 24 -13.340 -2.467 26.235 1.00 0.00 C ATOM 0 H ALA A 24 -15.562 -2.965 25.108 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.758 -1.237 27.305 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.453 -1.934 26.578 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.523 -3.323 26.884 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.183 -2.813 25.214 1.00 0.00 H new ATOM 101 N ARG A 25 -15.203 0.681 26.061 1.00 0.00 N ATOM 102 CA ARG A 25 -15.333 2.123 25.802 1.00 0.00 C ATOM 103 C ARG A 25 -16.449 2.705 26.670 1.00 0.00 C ATOM 104 O ARG A 25 -16.252 3.402 27.664 1.00 0.00 O ATOM 105 CB ARG A 25 -15.606 2.544 24.357 1.00 0.00 C ATOM 106 CG ARG A 25 -14.642 2.347 23.185 1.00 0.00 C ATOM 107 CD ARG A 25 -15.312 3.032 21.993 1.00 0.00 C ATOM 108 NE ARG A 25 -14.247 3.380 21.042 1.00 0.00 N ATOM 109 CZ ARG A 25 -13.938 4.638 20.701 1.00 0.00 C ATOM 110 NH1 ARG A 25 -14.580 5.758 21.060 1.00 0.00 N ATOM 111 NH2 ARG A 25 -12.804 4.753 19.995 1.00 0.00 N ATOM 0 H ARG A 25 -15.962 0.349 26.656 1.00 0.00 H new ATOM 0 HA ARG A 25 -14.345 2.514 26.044 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -16.531 2.044 24.070 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -15.819 3.612 24.392 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.669 2.790 23.397 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.474 1.288 22.987 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -16.042 2.370 21.528 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.849 3.925 22.313 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.713 2.621 20.618 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.403 5.704 21.660 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.245 6.665 20.733 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.260 3.921 19.764 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.485 5.672 19.689 1.00 0.00 H new ATOM 118 N LEU A 26 -17.631 2.095 26.608 1.00 0.00 N ATOM 119 CA LEU A 26 -18.838 2.717 27.170 1.00 0.00 C ATOM 120 C LEU A 26 -18.929 2.455 28.674 1.00 0.00 C ATOM 121 O LEU A 26 -19.084 3.467 29.356 1.00 0.00 O ATOM 122 CB LEU A 26 -20.113 2.240 26.470 1.00 0.00 C ATOM 123 CG LEU A 26 -20.050 2.677 25.005 1.00 0.00 C ATOM 124 CD1 LEU A 26 -21.227 1.976 24.323 1.00 0.00 C ATOM 125 CD2 LEU A 26 -20.470 4.143 24.885 1.00 0.00 C ATOM 0 H LEU A 26 -17.783 1.181 26.181 1.00 0.00 H new ATOM 0 HA LEU A 26 -18.754 3.790 27.000 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -20.201 1.156 26.539 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.993 2.663 26.955 1.00 0.00 H new ATOM 0 HG LEU A 26 -19.054 2.480 24.607 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -21.247 2.243 23.266 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -21.115 0.896 24.423 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.159 2.289 24.793 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -20.424 4.450 23.840 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -21.489 4.261 25.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.797 4.764 25.476 1.00 0.00 H new ATOM 127 N LYS A 27 -18.342 1.362 29.155 1.00 0.00 N ATOM 128 CA LYS A 27 -18.658 1.049 30.555 1.00 0.00 C ATOM 129 C LYS A 27 -17.758 1.872 31.478 1.00 0.00 C ATOM 130 O LYS A 27 -18.106 2.073 32.641 1.00 0.00 O ATOM 131 CB LYS A 27 -18.423 -0.461 30.617 1.00 0.00 C ATOM 132 CG LYS A 27 -18.865 -1.034 31.965 1.00 0.00 C ATOM 133 CD LYS A 27 -20.339 -0.839 32.328 1.00 0.00 C ATOM 134 CE LYS A 27 -20.803 -1.900 33.328 1.00 0.00 C ATOM 135 NZ LYS A 27 -20.162 -1.691 34.634 1.00 0.00 N ATOM 0 H LYS A 27 -17.709 0.732 28.662 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.668 1.298 30.881 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -18.972 -0.951 29.813 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.366 -0.674 30.457 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.648 -2.102 31.971 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -18.256 -0.580 32.747 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -20.484 0.154 32.753 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -20.949 -0.892 31.426 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -21.887 -1.856 33.437 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -20.560 -2.894 32.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -20.526 -2.388 35.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -19.133 -1.806 34.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -20.373 -0.731 34.975 1.00 0.00 H new ATOM 140 N LYS A 28 -16.558 2.257 31.053 1.00 0.00 N ATOM 141 CA LYS A 28 -15.663 3.259 31.649 1.00 0.00 C ATOM 142 C LYS A 28 -15.918 4.716 31.259 1.00 0.00 C ATOM 143 O LYS A 28 -15.026 5.562 31.245 1.00 0.00 O ATOM 144 CB LYS A 28 -14.192 2.881 31.464 1.00 0.00 C ATOM 145 CG LYS A 28 -13.938 1.731 32.440 1.00 0.00 C ATOM 146 CD LYS A 28 -12.703 0.910 32.062 1.00 0.00 C ATOM 147 CE LYS A 28 -12.726 -0.371 32.899 1.00 0.00 C ATOM 148 NZ LYS A 28 -11.512 -1.139 32.588 1.00 0.00 N ATOM 0 H LYS A 28 -16.148 1.846 30.214 1.00 0.00 H new ATOM 0 HA LYS A 28 -15.915 3.227 32.709 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.992 2.575 30.437 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.540 3.728 31.677 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.811 2.132 33.445 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.811 1.079 32.465 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.712 0.673 30.998 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.792 1.477 32.255 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.763 -0.131 33.962 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.616 -0.958 32.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.504 -2.017 33.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.499 -1.373 31.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.673 -0.572 32.823 1.00 0.00 H new ATOM 153 N LEU A 29 -17.179 4.970 30.918 1.00 0.00 N ATOM 154 CA LEU A 29 -17.738 6.329 30.951 1.00 0.00 C ATOM 155 C LEU A 29 -19.224 6.389 31.312 1.00 0.00 C ATOM 156 O LEU A 29 -19.550 7.289 32.085 1.00 0.00 O ATOM 157 CB LEU A 29 -17.293 7.196 29.772 1.00 0.00 C ATOM 158 CG LEU A 29 -17.475 6.628 28.362 1.00 0.00 C ATOM 159 CD1 LEU A 29 -18.968 6.706 28.044 1.00 0.00 C ATOM 160 CD2 LEU A 29 -16.688 7.585 27.464 1.00 0.00 C ATOM 0 H LEU A 29 -17.839 4.254 30.614 1.00 0.00 H new ATOM 0 HA LEU A 29 -17.277 6.819 31.808 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -17.836 8.140 29.826 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.236 7.428 29.906 1.00 0.00 H new ATOM 0 HG LEU A 29 -17.137 5.599 28.238 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -19.148 6.311 27.044 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -19.526 6.118 28.773 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -19.296 7.745 28.088 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -16.762 7.255 26.428 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -17.099 8.590 27.555 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -15.642 7.592 27.769 1.00 0.00 H new ATOM 162 N VAL A 30 -19.987 5.312 31.148 1.00 0.00 N ATOM 163 CA VAL A 30 -21.364 5.196 31.651 1.00 0.00 C ATOM 164 C VAL A 30 -21.740 3.745 31.957 1.00 0.00 C ATOM 165 O VAL A 30 -21.721 2.908 31.055 1.00 0.00 O ATOM 166 CB VAL A 30 -22.434 5.782 30.729 1.00 0.00 C ATOM 167 CG1 VAL A 30 -22.452 7.274 31.067 1.00 0.00 C ATOM 168 CG2 VAL A 30 -22.363 5.625 29.208 1.00 0.00 C ATOM 0 H VAL A 30 -19.666 4.479 30.655 1.00 0.00 H new ATOM 0 HA VAL A 30 -21.353 5.792 32.564 1.00 0.00 H new ATOM 0 HB VAL A 30 -23.325 5.188 30.935 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -23.195 7.778 30.449 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -22.705 7.406 32.119 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -21.469 7.703 30.874 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -23.222 6.116 28.751 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -21.445 6.081 28.838 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -22.372 4.566 28.951 1.00 0.00 H new ATOM 170 N GLY A 31 -22.551 3.558 32.994 1.00 0.00 N ATOM 171 CA GLY A 31 -23.114 2.296 33.493 1.00 0.00 C ATOM 172 C GLY A 31 -24.567 2.106 33.057 1.00 0.00 C ATOM 173 O GLY A 31 -25.020 1.022 32.691 1.00 0.00 O ATOM 0 H GLY A 31 -22.861 4.349 33.558 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -22.514 1.462 33.129 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -23.057 2.278 34.581 1.00 0.00 H new HETATM 175 N NH2 A 32 -25.473 3.080 33.091 1.00 0.00 N TER 178 NH2 A 32