USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 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= -0.0101 X(o=-0.01,f=-0.0059) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.94! C(o=-0.94!,f=-4.5!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) 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 -14.624 -4.130 10.639 1.00 0.00 C HETATM 2 O ACE A 15 -13.819 -3.200 10.630 1.00 0.00 O HETATM 3 CH3 ACE A 15 -14.296 -5.165 9.560 1.00 0.00 C HETATM 0 H1 ACE A 15 -14.108 -6.131 10.028 1.00 0.00 H new HETATM 0 H2 ACE A 15 -15.137 -5.252 8.872 1.00 0.00 H new HETATM 0 H3 ACE A 15 -13.409 -4.849 9.011 1.00 0.00 H new ATOM 4 N ASN A 16 -15.545 -4.280 11.587 1.00 0.00 N ATOM 5 CA ASN A 16 -16.428 -5.374 12.017 1.00 0.00 C ATOM 6 C ASN A 16 -15.676 -6.314 12.961 1.00 0.00 C ATOM 7 O ASN A 16 -14.686 -6.931 12.573 1.00 0.00 O ATOM 8 CB ASN A 16 -17.279 -6.106 10.978 1.00 0.00 C ATOM 9 CG ASN A 16 -18.332 -7.056 11.554 1.00 0.00 C ATOM 10 OD1 ASN A 16 -19.379 -6.762 12.128 1.00 0.00 O ATOM 11 ND2 ASN A 16 -17.996 -8.339 11.459 1.00 0.00 N ATOM 0 H ASN A 16 -15.723 -3.477 12.190 1.00 0.00 H new ATOM 0 HA ASN A 16 -17.227 -4.854 12.546 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -17.782 -5.365 10.356 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -16.617 -6.675 10.325 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -18.602 -9.056 11.858 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -17.132 -8.606 10.987 1.00 0.00 H new ATOM 15 N TYR A 17 -16.120 -6.154 14.204 1.00 0.00 N ATOM 16 CA TYR A 17 -15.489 -6.830 15.348 1.00 0.00 C ATOM 17 C TYR A 17 -14.006 -6.474 15.481 1.00 0.00 C ATOM 18 O TYR A 17 -13.193 -7.366 15.243 1.00 0.00 O ATOM 19 CB TYR A 17 -15.823 -8.323 15.372 1.00 0.00 C ATOM 20 CG TYR A 17 -17.256 -8.572 15.849 1.00 0.00 C ATOM 21 CD1 TYR A 17 -18.363 -8.215 15.087 1.00 0.00 C ATOM 22 CD2 TYR A 17 -17.460 -9.381 16.961 1.00 0.00 C ATOM 23 CE1 TYR A 17 -19.626 -8.684 15.430 1.00 0.00 C ATOM 24 CE2 TYR A 17 -18.751 -9.761 17.311 1.00 0.00 C ATOM 25 CZ TYR A 17 -19.883 -9.426 16.577 1.00 0.00 C ATOM 26 OH TYR A 17 -21.122 -9.663 17.086 1.00 0.00 O ATOM 0 H TYR A 17 -16.914 -5.563 14.452 1.00 0.00 H new ATOM 0 HA TYR A 17 -15.927 -6.443 16.268 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -15.693 -8.742 14.374 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -15.125 -8.842 16.029 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -18.241 -7.572 14.227 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.619 -9.713 17.551 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -20.451 -8.460 14.770 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -18.882 -10.351 18.206 1.00 0.00 H new ATOM 0 HH TYR A 17 -21.044 -10.209 17.896 1.00 0.00 H new ATOM 33 N HIS A 18 -13.591 -5.294 15.932 1.00 0.00 N ATOM 34 CA HIS A 18 -14.265 -4.069 16.388 1.00 0.00 C ATOM 35 C HIS A 18 -15.097 -3.989 17.670 1.00 0.00 C ATOM 36 O HIS A 18 -14.887 -3.086 18.479 1.00 0.00 O ATOM 37 CB HIS A 18 -14.831 -3.212 15.254 1.00 0.00 C ATOM 38 CG HIS A 18 -16.275 -2.750 15.458 1.00 0.00 C ATOM 39 ND1 HIS A 18 -17.221 -3.157 14.615 1.00 0.00 N ATOM 40 CD2 HIS A 18 -16.895 -2.010 16.373 1.00 0.00 C ATOM 41 CE1 HIS A 18 -18.391 -2.604 14.922 1.00 0.00 C ATOM 42 NE2 HIS A 18 -18.188 -1.953 16.065 1.00 0.00 N ATOM 0 H HIS A 18 -12.584 -5.148 15.999 1.00 0.00 H new ATOM 0 HA HIS A 18 -13.361 -3.631 16.812 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.197 -2.334 15.130 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.774 -3.780 14.325 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -16.427 -1.535 17.223 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -19.312 -2.669 14.362 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -18.908 -1.486 16.616 1.00 0.00 H new ATOM 47 N LEU A 19 -16.089 -4.854 17.859 1.00 0.00 N ATOM 48 CA LEU A 19 -17.315 -4.571 18.617 1.00 0.00 C ATOM 49 C LEU A 19 -17.107 -4.603 20.133 1.00 0.00 C ATOM 50 O LEU A 19 -17.731 -3.908 20.935 1.00 0.00 O ATOM 51 CB LEU A 19 -18.407 -5.409 17.949 1.00 0.00 C ATOM 52 CG LEU A 19 -19.867 -5.452 18.403 1.00 0.00 C ATOM 53 CD1 LEU A 19 -20.233 -5.896 19.821 1.00 0.00 C ATOM 54 CD2 LEU A 19 -20.548 -4.149 17.977 1.00 0.00 C ATOM 0 H LEU A 19 -16.066 -5.801 17.480 1.00 0.00 H new ATOM 0 HA LEU A 19 -17.663 -3.539 18.566 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -18.425 -5.102 16.903 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -18.053 -6.440 17.973 1.00 0.00 H new ATOM 0 HG LEU A 19 -20.267 -6.323 17.883 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -21.315 -5.858 19.946 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -19.885 -6.916 19.984 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -19.760 -5.231 20.544 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -21.591 -4.163 18.293 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -20.039 -3.304 18.441 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -20.499 -4.051 16.893 1.00 0.00 H new ATOM 56 N GLU A 20 -15.933 -5.097 20.516 1.00 0.00 N ATOM 57 CA GLU A 20 -15.352 -5.055 21.866 1.00 0.00 C ATOM 58 C GLU A 20 -15.165 -3.641 22.421 1.00 0.00 C ATOM 59 O GLU A 20 -14.998 -3.441 23.622 1.00 0.00 O ATOM 60 CB GLU A 20 -13.947 -5.639 21.713 1.00 0.00 C ATOM 61 CG GLU A 20 -12.989 -4.990 20.711 1.00 0.00 C ATOM 62 CD GLU A 20 -11.756 -5.849 20.428 1.00 0.00 C ATOM 63 OE1 GLU A 20 -10.819 -5.643 21.230 1.00 0.00 O ATOM 64 OE2 GLU A 20 -11.712 -6.546 19.392 1.00 0.00 O ATOM 0 H GLU A 20 -15.318 -5.569 19.853 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.020 -5.586 22.544 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.469 -5.613 22.692 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -14.053 -6.688 21.438 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -13.519 -4.804 19.777 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.671 -4.021 21.095 1.00 0.00 H new ATOM 66 N ASN A 21 -15.077 -2.662 21.526 1.00 0.00 N ATOM 67 CA ASN A 21 -14.760 -1.265 21.857 1.00 0.00 C ATOM 68 C ASN A 21 -16.024 -0.549 22.338 1.00 0.00 C ATOM 69 O ASN A 21 -15.955 0.253 23.268 1.00 0.00 O ATOM 70 CB ASN A 21 -14.175 -0.519 20.657 1.00 0.00 C ATOM 71 CG ASN A 21 -13.648 0.872 21.017 1.00 0.00 C ATOM 72 OD1 ASN A 21 -14.063 1.860 20.415 1.00 0.00 O ATOM 73 ND2 ASN A 21 -12.512 1.095 21.673 1.00 0.00 N ATOM 0 H ASN A 21 -15.226 -2.814 20.528 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.010 -1.271 22.648 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.365 -1.109 20.229 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.941 -0.423 19.887 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.077 2.017 21.641 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.076 0.344 22.208 1.00 0.00 H new ATOM 77 N GLU A 22 -17.195 -1.026 21.924 1.00 0.00 N ATOM 78 CA GLU A 22 -18.543 -0.540 22.254 1.00 0.00 C ATOM 79 C GLU A 22 -18.910 -0.854 23.706 1.00 0.00 C ATOM 80 O GLU A 22 -19.629 -0.135 24.396 1.00 0.00 O ATOM 81 CB GLU A 22 -19.483 -1.219 21.254 1.00 0.00 C ATOM 82 CG GLU A 22 -19.100 -1.008 19.787 1.00 0.00 C ATOM 83 CD GLU A 22 -19.768 0.042 18.895 1.00 0.00 C ATOM 84 OE1 GLU A 22 -20.807 0.672 19.187 1.00 0.00 O ATOM 85 OE2 GLU A 22 -19.295 0.229 17.754 1.00 0.00 O ATOM 0 H GLU A 22 -17.235 -1.829 21.297 1.00 0.00 H new ATOM 0 HA GLU A 22 -18.613 0.545 22.175 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -19.504 -2.289 21.462 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -20.494 -0.844 21.411 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -18.032 -0.791 19.774 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -19.236 -1.969 19.290 1.00 0.00 H new ATOM 87 N VAL A 23 -18.213 -1.898 24.147 1.00 0.00 N ATOM 88 CA VAL A 23 -18.200 -2.202 25.585 1.00 0.00 C ATOM 89 C VAL A 23 -17.352 -1.250 26.431 1.00 0.00 C ATOM 90 O VAL A 23 -17.954 -0.446 27.142 1.00 0.00 O ATOM 91 CB VAL A 23 -17.808 -3.659 25.840 1.00 0.00 C ATOM 92 CG1 VAL A 23 -17.973 -4.048 27.310 1.00 0.00 C ATOM 93 CG2 VAL A 23 -18.518 -4.602 24.867 1.00 0.00 C ATOM 0 H VAL A 23 -17.668 -2.529 23.560 1.00 0.00 H new ATOM 0 HA VAL A 23 -19.226 -2.044 25.916 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.742 -3.764 25.636 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -17.684 -5.090 27.445 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.339 -3.412 27.928 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -19.014 -3.919 27.606 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -18.219 -5.630 25.073 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -19.597 -4.506 24.989 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -18.244 -4.343 23.844 1.00 0.00 H new ATOM 95 N ALA A 24 -16.086 -1.110 26.048 1.00 0.00 N ATOM 96 CA ALA A 24 -15.188 -0.142 26.695 1.00 0.00 C ATOM 97 C ALA A 24 -15.517 1.325 26.413 1.00 0.00 C ATOM 98 O ALA A 24 -15.176 2.245 27.157 1.00 0.00 O ATOM 99 CB ALA A 24 -13.729 -0.489 26.390 1.00 0.00 C ATOM 0 H ALA A 24 -15.655 -1.649 25.297 1.00 0.00 H new ATOM 0 HA ALA A 24 -15.354 -0.238 27.768 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.074 0.235 26.875 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.506 -1.488 26.765 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.566 -0.462 25.313 1.00 0.00 H new ATOM 101 N ARG A 25 -16.341 1.623 25.413 1.00 0.00 N ATOM 102 CA ARG A 25 -17.003 2.919 25.204 1.00 0.00 C ATOM 103 C ARG A 25 -18.114 3.222 26.212 1.00 0.00 C ATOM 104 O ARG A 25 -18.527 4.370 26.374 1.00 0.00 O ATOM 105 CB ARG A 25 -17.487 2.958 23.752 1.00 0.00 C ATOM 106 CG ARG A 25 -16.350 3.173 22.753 1.00 0.00 C ATOM 107 CD ARG A 25 -16.987 3.237 21.364 1.00 0.00 C ATOM 108 NE ARG A 25 -16.268 4.280 20.617 1.00 0.00 N ATOM 109 CZ ARG A 25 -16.747 5.380 20.021 1.00 0.00 C ATOM 110 NH1 ARG A 25 -17.885 5.928 20.469 1.00 0.00 N ATOM 111 NH2 ARG A 25 -15.887 6.120 19.310 1.00 0.00 N ATOM 0 H ARG A 25 -16.580 0.943 24.692 1.00 0.00 H new ATOM 0 HA ARG A 25 -16.284 3.718 25.383 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -17.997 2.023 23.519 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -18.219 3.758 23.639 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.811 4.094 22.974 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -15.627 2.359 22.809 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -16.909 2.275 20.858 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -18.048 3.474 21.436 1.00 0.00 H new ATOM 0 HE ARG A 25 -15.260 4.147 20.542 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -18.378 5.508 21.257 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -18.258 6.766 20.022 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.909 5.838 19.239 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.209 6.966 18.840 1.00 0.00 H new ATOM 118 N LEU A 26 -18.913 2.182 26.426 1.00 0.00 N ATOM 119 CA LEU A 26 -19.939 2.243 27.477 1.00 0.00 C ATOM 120 C LEU A 26 -19.510 2.207 28.945 1.00 0.00 C ATOM 121 O LEU A 26 -19.859 3.178 29.615 1.00 0.00 O ATOM 122 CB LEU A 26 -21.110 1.326 27.121 1.00 0.00 C ATOM 123 CG LEU A 26 -22.209 1.903 26.227 1.00 0.00 C ATOM 124 CD1 LEU A 26 -22.982 3.047 26.887 1.00 0.00 C ATOM 125 CD2 LEU A 26 -21.635 2.522 24.951 1.00 0.00 C ATOM 0 H LEU A 26 -18.878 1.306 25.905 1.00 0.00 H new ATOM 0 HA LEU A 26 -20.271 3.281 27.458 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -20.707 0.440 26.630 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.572 0.993 28.050 1.00 0.00 H new ATOM 0 HG LEU A 26 -22.857 1.050 26.027 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -23.747 3.412 26.202 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.455 2.687 27.800 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.295 3.858 27.130 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -22.447 2.921 24.343 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.949 3.328 25.214 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -21.099 1.759 24.386 1.00 0.00 H new ATOM 127 N LYS A 27 -18.536 1.361 29.269 1.00 0.00 N ATOM 128 CA LYS A 27 -18.071 1.035 30.625 1.00 0.00 C ATOM 129 C LYS A 27 -17.005 2.050 31.041 1.00 0.00 C ATOM 130 O LYS A 27 -15.915 1.684 31.478 1.00 0.00 O ATOM 131 CB LYS A 27 -17.454 -0.365 30.579 1.00 0.00 C ATOM 132 CG LYS A 27 -18.438 -1.520 30.385 1.00 0.00 C ATOM 133 CD LYS A 27 -19.402 -1.679 31.562 1.00 0.00 C ATOM 134 CE LYS A 27 -20.240 -2.861 31.069 1.00 0.00 C ATOM 135 NZ LYS A 27 -21.565 -2.814 31.702 1.00 0.00 N ATOM 0 H LYS A 27 -18.016 0.852 28.554 1.00 0.00 H new ATOM 0 HA LYS A 27 -18.894 1.066 31.339 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -16.725 -0.394 29.769 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -16.907 -0.531 31.507 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -19.010 -1.355 29.472 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -17.881 -2.447 30.249 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -18.885 -1.897 32.496 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -20.003 -0.785 31.731 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -20.341 -2.823 29.984 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -19.742 -3.800 31.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -22.137 -3.616 31.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -21.458 -2.870 32.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -22.038 -1.923 31.450 1.00 0.00 H new ATOM 140 N LYS A 28 -17.313 3.319 30.783 1.00 0.00 N ATOM 141 CA LYS A 28 -16.630 4.589 31.066 1.00 0.00 C ATOM 142 C LYS A 28 -17.561 5.803 31.062 1.00 0.00 C ATOM 143 O LYS A 28 -17.340 6.766 31.796 1.00 0.00 O ATOM 144 CB LYS A 28 -15.489 4.911 30.098 1.00 0.00 C ATOM 145 CG LYS A 28 -14.180 4.391 30.695 1.00 0.00 C ATOM 146 CD LYS A 28 -13.220 4.500 29.509 1.00 0.00 C ATOM 147 CE LYS A 28 -11.801 3.958 29.691 1.00 0.00 C ATOM 148 NZ LYS A 28 -11.090 4.712 30.734 1.00 0.00 N ATOM 0 H LYS A 28 -18.186 3.512 30.293 1.00 0.00 H new ATOM 0 HA LYS A 28 -16.233 4.420 32.067 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -15.673 4.447 29.129 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.427 5.986 29.930 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.851 4.993 31.542 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.274 3.365 31.050 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.671 3.981 28.663 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.145 5.552 29.234 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.841 2.903 29.960 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.256 4.026 28.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.129 4.330 30.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.036 5.714 30.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.602 4.625 31.635 1.00 0.00 H new ATOM 153 N LEU A 29 -18.522 5.848 30.145 1.00 0.00 N ATOM 154 CA LEU A 29 -19.535 6.914 30.187 1.00 0.00 C ATOM 155 C LEU A 29 -20.617 6.521 31.195 1.00 0.00 C ATOM 156 O LEU A 29 -20.786 7.186 32.217 1.00 0.00 O ATOM 157 CB LEU A 29 -19.957 7.049 28.723 1.00 0.00 C ATOM 158 CG LEU A 29 -21.194 7.948 28.656 1.00 0.00 C ATOM 159 CD1 LEU A 29 -20.646 9.376 28.678 1.00 0.00 C ATOM 160 CD2 LEU A 29 -22.080 7.773 27.422 1.00 0.00 C ATOM 0 H LEU A 29 -18.627 5.181 29.380 1.00 0.00 H new ATOM 0 HA LEU A 29 -19.213 7.892 30.545 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -19.146 7.476 28.133 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -20.178 6.069 28.300 1.00 0.00 H new ATOM 0 HG LEU A 29 -21.847 7.690 29.489 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -21.474 10.084 28.633 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -20.082 9.535 29.597 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -19.991 9.528 27.820 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -22.925 8.459 27.481 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -21.500 7.987 26.524 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -22.447 6.748 27.380 1.00 0.00 H new ATOM 162 N VAL A 30 -21.127 5.301 31.059 1.00 0.00 N ATOM 163 CA VAL A 30 -22.200 4.761 31.907 1.00 0.00 C ATOM 164 C VAL A 30 -22.185 3.234 31.978 1.00 0.00 C ATOM 165 O VAL A 30 -22.645 2.436 31.162 1.00 0.00 O ATOM 166 CB VAL A 30 -23.626 5.137 31.501 1.00 0.00 C ATOM 167 CG1 VAL A 30 -23.953 6.567 31.938 1.00 0.00 C ATOM 168 CG2 VAL A 30 -23.772 5.122 29.978 1.00 0.00 C ATOM 0 H VAL A 30 -20.806 4.645 30.347 1.00 0.00 H new ATOM 0 HA VAL A 30 -21.968 5.226 32.865 1.00 0.00 H new ATOM 0 HB VAL A 30 -24.290 4.414 31.975 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -24.972 6.815 31.640 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -23.863 6.646 33.021 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -23.258 7.260 31.465 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -24.793 5.392 29.708 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -23.079 5.839 29.539 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -23.549 4.124 29.601 1.00 0.00 H new ATOM 170 N GLY A 31 -21.465 2.875 33.038 1.00 0.00 N ATOM 171 CA GLY A 31 -21.238 1.444 33.282 1.00 0.00 C ATOM 172 C GLY A 31 -20.610 1.059 34.622 1.00 0.00 C ATOM 173 O GLY A 31 -19.393 0.947 34.764 1.00 0.00 O ATOM 0 H GLY A 31 -21.046 3.514 33.714 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -22.195 0.930 33.196 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -20.599 1.062 32.486 1.00 0.00 H new HETATM 175 N NH2 A 32 -21.445 0.500 35.495 1.00 0.00 N TER 178 NH2 A 32