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= -0.261 X(o=-0.26,f=-0.016) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HD1:sc= -4.84! C(o=-10!,f=-4.8!) 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 -14.181 -4.288 12.268 1.00 0.00 C HETATM 2 O ACE A 15 -14.715 -3.184 12.360 1.00 0.00 O HETATM 3 CH3 ACE A 15 -12.996 -4.396 11.305 1.00 0.00 C HETATM 0 H1 ACE A 15 -12.107 -4.705 11.855 1.00 0.00 H new HETATM 0 H2 ACE A 15 -13.220 -5.133 10.534 1.00 0.00 H new HETATM 0 H3 ACE A 15 -12.816 -3.427 10.839 1.00 0.00 H new ATOM 4 N ASN A 16 -14.471 -5.208 13.183 1.00 0.00 N ATOM 5 CA ASN A 16 -13.805 -6.419 13.682 1.00 0.00 C ATOM 6 C ASN A 16 -12.329 -6.205 14.024 1.00 0.00 C ATOM 7 O ASN A 16 -11.531 -6.208 13.089 1.00 0.00 O ATOM 8 CB ASN A 16 -14.049 -7.559 12.691 1.00 0.00 C ATOM 9 CG ASN A 16 -13.967 -9.003 13.193 1.00 0.00 C ATOM 10 OD1 ASN A 16 -14.956 -9.720 13.050 1.00 0.00 O ATOM 11 ND2 ASN A 16 -12.803 -9.380 13.715 1.00 0.00 N ATOM 0 H ASN A 16 -15.350 -5.099 13.689 1.00 0.00 H new ATOM 0 HA ASN A 16 -14.246 -6.694 14.640 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -15.040 -7.415 12.260 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -13.330 -7.450 11.879 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.676 -10.339 14.038 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.038 -8.710 13.792 1.00 0.00 H new ATOM 15 N TYR A 17 -11.943 -5.792 15.228 1.00 0.00 N ATOM 16 CA TYR A 17 -12.737 -5.222 16.326 1.00 0.00 C ATOM 17 C TYR A 17 -13.086 -3.740 16.171 1.00 0.00 C ATOM 18 O TYR A 17 -12.269 -2.997 15.632 1.00 0.00 O ATOM 19 CB TYR A 17 -11.910 -5.558 17.569 1.00 0.00 C ATOM 20 CG TYR A 17 -12.014 -7.025 17.993 1.00 0.00 C ATOM 21 CD1 TYR A 17 -12.666 -8.082 17.370 1.00 0.00 C ATOM 22 CD2 TYR A 17 -11.766 -7.199 19.349 1.00 0.00 C ATOM 23 CE1 TYR A 17 -13.047 -9.242 18.035 1.00 0.00 C ATOM 24 CE2 TYR A 17 -12.255 -8.310 20.028 1.00 0.00 C ATOM 25 CZ TYR A 17 -12.959 -9.342 19.418 1.00 0.00 C ATOM 26 OH TYR A 17 -13.427 -10.409 20.119 1.00 0.00 O ATOM 0 H TYR A 17 -10.960 -5.853 15.492 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.740 -5.647 16.368 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.865 -5.317 17.376 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -12.236 -4.925 18.395 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.888 -7.998 16.316 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.186 -6.461 19.883 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -13.418 -10.081 17.466 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.077 -8.375 21.091 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.260 -10.271 21.075 1.00 0.00 H new ATOM 33 N HIS A 18 -14.212 -3.159 16.576 1.00 0.00 N ATOM 34 CA HIS A 18 -15.366 -3.613 17.365 1.00 0.00 C ATOM 35 C HIS A 18 -15.257 -4.469 18.629 1.00 0.00 C ATOM 36 O HIS A 18 -14.155 -4.564 19.167 1.00 0.00 O ATOM 37 CB HIS A 18 -16.509 -4.099 16.472 1.00 0.00 C ATOM 38 CG HIS A 18 -16.753 -5.600 16.301 1.00 0.00 C ATOM 39 ND1 HIS A 18 -15.916 -6.621 16.468 1.00 0.00 N flip ATOM 40 CD2 HIS A 18 -17.933 -6.045 15.881 1.00 0.00 C flip ATOM 41 CE1 HIS A 18 -16.524 -7.722 16.037 1.00 0.00 C flip ATOM 42 NE2 HIS A 18 -17.776 -7.361 15.771 1.00 0.00 N flip ATOM 0 H HIS A 18 -14.363 -2.186 16.311 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.549 -2.659 17.860 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -17.430 -3.661 16.856 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -16.347 -3.680 15.479 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -18.821 -5.467 15.675 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -16.091 -8.705 15.926 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -18.520 -8.010 15.515 1.00 0.00 H new ATOM 47 N LEU A 19 -16.360 -5.025 19.121 1.00 0.00 N ATOM 48 CA LEU A 19 -16.524 -6.023 20.187 1.00 0.00 C ATOM 49 C LEU A 19 -16.138 -5.562 21.594 1.00 0.00 C ATOM 50 O LEU A 19 -16.975 -5.407 22.483 1.00 0.00 O ATOM 51 CB LEU A 19 -15.996 -7.363 19.669 1.00 0.00 C ATOM 52 CG LEU A 19 -16.921 -8.579 19.757 1.00 0.00 C ATOM 53 CD1 LEU A 19 -17.218 -9.058 21.179 1.00 0.00 C ATOM 54 CD2 LEU A 19 -18.314 -8.279 19.199 1.00 0.00 C ATOM 0 H LEU A 19 -17.269 -4.760 18.742 1.00 0.00 H new ATOM 0 HA LEU A 19 -17.581 -6.180 20.402 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -15.716 -7.231 18.624 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -15.083 -7.597 20.216 1.00 0.00 H new ATOM 0 HG LEU A 19 -16.367 -9.330 19.194 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -17.881 -9.923 21.141 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -16.286 -9.336 21.671 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -17.699 -8.257 21.740 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -18.938 -9.169 19.281 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -18.766 -7.465 19.767 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -18.232 -7.989 18.152 1.00 0.00 H new ATOM 56 N GLU A 20 -14.942 -4.982 21.563 1.00 0.00 N ATOM 57 CA GLU A 20 -14.221 -4.199 22.577 1.00 0.00 C ATOM 58 C GLU A 20 -14.720 -2.755 22.489 1.00 0.00 C ATOM 59 O GLU A 20 -15.421 -2.334 23.408 1.00 0.00 O ATOM 60 CB GLU A 20 -12.764 -4.170 22.113 1.00 0.00 C ATOM 61 CG GLU A 20 -12.047 -5.481 22.441 1.00 0.00 C ATOM 62 CD GLU A 20 -10.522 -5.368 22.491 1.00 0.00 C ATOM 63 OE1 GLU A 20 -9.954 -5.260 21.382 1.00 0.00 O ATOM 64 OE2 GLU A 20 -10.004 -5.453 23.625 1.00 0.00 O ATOM 0 H GLU A 20 -14.377 -5.057 20.717 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.351 -4.609 23.579 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.726 -3.992 21.038 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.245 -3.340 22.592 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.405 -5.846 23.404 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.320 -6.228 21.695 1.00 0.00 H new ATOM 66 N ASN A 21 -14.732 -2.278 21.248 1.00 0.00 N ATOM 67 CA ASN A 21 -15.307 -0.989 20.837 1.00 0.00 C ATOM 68 C ASN A 21 -16.782 -1.231 20.508 1.00 0.00 C ATOM 69 O ASN A 21 -17.138 -1.311 19.334 1.00 0.00 O ATOM 70 CB ASN A 21 -14.603 -0.440 19.595 1.00 0.00 C ATOM 71 CG ASN A 21 -13.083 -0.396 19.756 1.00 0.00 C ATOM 72 OD1 ASN A 21 -12.491 -1.389 19.335 1.00 0.00 O ATOM 73 ND2 ASN A 21 -12.494 0.629 20.366 1.00 0.00 N ATOM 0 H ASN A 21 -14.327 -2.794 20.467 1.00 0.00 H new ATOM 0 HA ASN A 21 -15.186 -0.262 21.640 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.856 -1.059 18.734 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.972 0.564 19.386 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.484 0.624 20.511 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.052 1.420 20.688 1.00 0.00 H new ATOM 77 N GLU A 22 -17.490 -1.546 21.590 1.00 0.00 N ATOM 78 CA GLU A 22 -18.852 -2.006 21.892 1.00 0.00 C ATOM 79 C GLU A 22 -19.049 -2.069 23.408 1.00 0.00 C ATOM 80 O GLU A 22 -19.635 -1.071 23.822 1.00 0.00 O ATOM 81 CB GLU A 22 -19.093 -3.387 21.278 1.00 0.00 C ATOM 82 CG GLU A 22 -19.378 -3.350 19.775 1.00 0.00 C ATOM 83 CD GLU A 22 -20.819 -3.087 19.331 1.00 0.00 C ATOM 84 OE1 GLU A 22 -21.144 -1.887 19.215 1.00 0.00 O ATOM 85 OE2 GLU A 22 -21.471 -4.016 18.809 1.00 0.00 O ATOM 0 H GLU A 22 -17.001 -1.463 22.481 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.567 -1.303 21.464 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.219 -4.013 21.458 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.933 -3.860 21.787 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -18.745 -2.581 19.332 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -19.065 -4.304 19.351 1.00 0.00 H new ATOM 87 N VAL A 23 -18.184 -2.835 24.068 1.00 0.00 N ATOM 88 CA VAL A 23 -18.227 -2.761 25.536 1.00 0.00 C ATOM 89 C VAL A 23 -17.602 -1.495 26.126 1.00 0.00 C ATOM 90 O VAL A 23 -18.267 -0.740 26.834 1.00 0.00 O ATOM 91 CB VAL A 23 -17.850 -4.015 26.327 1.00 0.00 C ATOM 92 CG1 VAL A 23 -18.037 -4.056 27.845 1.00 0.00 C ATOM 93 CG2 VAL A 23 -18.610 -5.233 25.796 1.00 0.00 C ATOM 0 H VAL A 23 -17.496 -3.467 23.659 1.00 0.00 H new ATOM 0 HA VAL A 23 -19.304 -2.694 25.687 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.772 -4.012 26.167 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -17.715 -5.025 28.225 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.441 -3.269 28.306 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -19.089 -3.903 28.086 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -18.329 -6.116 26.370 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -19.682 -5.063 25.892 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -18.360 -5.389 24.746 1.00 0.00 H new ATOM 95 N ALA A 24 -16.516 -1.101 25.469 1.00 0.00 N ATOM 96 CA ALA A 24 -15.916 0.239 25.542 1.00 0.00 C ATOM 97 C ALA A 24 -16.638 1.252 24.652 1.00 0.00 C ATOM 98 O ALA A 24 -16.004 2.000 23.908 1.00 0.00 O ATOM 99 CB ALA A 24 -14.448 0.004 25.177 1.00 0.00 C ATOM 0 H ALA A 24 -16.005 -1.726 24.845 1.00 0.00 H new ATOM 0 HA ALA A 24 -16.005 0.695 26.528 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.910 0.952 25.203 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -14.001 -0.687 25.892 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -14.386 -0.421 24.175 1.00 0.00 H new ATOM 101 N ARG A 25 -17.965 1.171 24.677 1.00 0.00 N ATOM 102 CA ARG A 25 -18.866 2.183 24.105 1.00 0.00 C ATOM 103 C ARG A 25 -20.234 2.156 24.788 1.00 0.00 C ATOM 104 O ARG A 25 -21.114 2.937 24.427 1.00 0.00 O ATOM 105 CB ARG A 25 -19.186 1.675 22.698 1.00 0.00 C ATOM 106 CG ARG A 25 -18.283 2.028 21.514 1.00 0.00 C ATOM 107 CD ARG A 25 -18.856 1.537 20.184 1.00 0.00 C ATOM 108 NE ARG A 25 -18.220 2.381 19.162 1.00 0.00 N ATOM 109 CZ ARG A 25 -18.942 3.084 18.278 1.00 0.00 C ATOM 110 NH1 ARG A 25 -20.212 2.765 17.999 1.00 0.00 N ATOM 111 NH2 ARG A 25 -18.292 3.938 17.475 1.00 0.00 N ATOM 0 H ARG A 25 -18.460 0.387 25.102 1.00 0.00 H new ATOM 0 HA ARG A 25 -18.401 3.166 24.185 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -19.232 0.587 22.753 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -20.189 2.024 22.452 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -18.147 3.109 21.472 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -17.297 1.589 21.667 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -18.630 0.483 20.022 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.941 1.638 20.160 1.00 0.00 H new ATOM 0 HE ARG A 25 -17.202 2.433 19.125 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -20.652 1.971 18.463 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -20.739 3.316 17.322 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -17.279 4.037 17.548 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -18.810 4.489 16.791 1.00 0.00 H new ATOM 118 N LEU A 26 -20.283 1.545 25.968 1.00 0.00 N ATOM 119 CA LEU A 26 -21.498 1.260 26.746 1.00 0.00 C ATOM 120 C LEU A 26 -21.150 0.763 28.151 1.00 0.00 C ATOM 121 O LEU A 26 -21.910 0.121 28.876 1.00 0.00 O ATOM 122 CB LEU A 26 -22.229 0.153 25.983 1.00 0.00 C ATOM 123 CG LEU A 26 -23.759 0.163 26.014 1.00 0.00 C ATOM 124 CD1 LEU A 26 -24.469 1.517 25.951 1.00 0.00 C ATOM 125 CD2 LEU A 26 -24.265 -0.585 24.779 1.00 0.00 C ATOM 0 H LEU A 26 -19.438 1.217 26.436 1.00 0.00 H new ATOM 0 HA LEU A 26 -22.104 2.159 26.861 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.914 0.199 24.941 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.891 -0.806 26.376 1.00 0.00 H new ATOM 0 HG LEU A 26 -23.989 -0.273 26.986 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -25.548 1.364 25.982 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -24.164 2.127 26.801 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -24.201 2.026 25.025 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -25.355 -0.591 24.779 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.905 -0.087 23.879 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -23.896 -1.611 24.798 1.00 0.00 H new ATOM 127 N LYS A 27 -20.007 1.204 28.669 1.00 0.00 N ATOM 128 CA LYS A 27 -19.421 0.926 29.987 1.00 0.00 C ATOM 129 C LYS A 27 -18.471 1.988 30.546 1.00 0.00 C ATOM 130 O LYS A 27 -18.467 2.135 31.768 1.00 0.00 O ATOM 131 CB LYS A 27 -18.815 -0.479 30.010 1.00 0.00 C ATOM 132 CG LYS A 27 -18.588 -1.293 31.285 1.00 0.00 C ATOM 133 CD LYS A 27 -19.794 -1.270 32.225 1.00 0.00 C ATOM 134 CE LYS A 27 -19.653 -2.284 33.362 1.00 0.00 C ATOM 135 NZ LYS A 27 -20.901 -2.147 34.126 1.00 0.00 N ATOM 0 H LYS A 27 -19.406 1.826 28.128 1.00 0.00 H new ATOM 0 HA LYS A 27 -20.256 0.973 30.686 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -19.445 -1.092 29.366 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.843 -0.399 29.523 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.362 -2.325 31.016 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -17.716 -0.902 31.810 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -19.909 -0.270 32.643 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -20.700 -1.484 31.658 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -19.530 -3.297 32.979 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -18.782 -2.069 33.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -20.891 -2.808 34.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -20.986 -1.173 34.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -21.711 -2.363 33.510 1.00 0.00 H new ATOM 140 N LYS A 28 -17.853 2.902 29.804 1.00 0.00 N ATOM 141 CA LYS A 28 -17.085 4.011 30.389 1.00 0.00 C ATOM 142 C LYS A 28 -17.095 5.171 29.391 1.00 0.00 C ATOM 143 O LYS A 28 -16.096 5.676 28.882 1.00 0.00 O ATOM 144 CB LYS A 28 -15.695 3.602 30.878 1.00 0.00 C ATOM 145 CG LYS A 28 -14.828 2.869 29.853 1.00 0.00 C ATOM 146 CD LYS A 28 -13.375 2.581 30.236 1.00 0.00 C ATOM 147 CE LYS A 28 -12.763 3.896 30.723 1.00 0.00 C ATOM 148 NZ LYS A 28 -11.422 3.518 31.190 1.00 0.00 N ATOM 0 H LYS A 28 -17.866 2.901 28.784 1.00 0.00 H new ATOM 0 HA LYS A 28 -17.564 4.343 31.310 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -15.165 4.497 31.203 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.810 2.964 31.754 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.310 1.919 29.622 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.824 3.456 28.934 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.327 1.822 31.017 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.822 2.193 29.381 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.713 4.633 29.921 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.354 4.338 31.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.927 4.362 31.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.505 2.819 31.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.883 3.105 30.402 1.00 0.00 H new ATOM 153 N LEU A 29 -18.263 5.682 29.013 1.00 0.00 N ATOM 154 CA LEU A 29 -19.617 5.861 29.560 1.00 0.00 C ATOM 155 C LEU A 29 -20.009 6.186 31.002 1.00 0.00 C ATOM 156 O LEU A 29 -20.067 7.386 31.266 1.00 0.00 O ATOM 157 CB LEU A 29 -20.594 4.852 28.954 1.00 0.00 C ATOM 158 CG LEU A 29 -22.037 5.361 28.972 1.00 0.00 C ATOM 159 CD1 LEU A 29 -22.251 6.687 28.238 1.00 0.00 C ATOM 160 CD2 LEU A 29 -23.027 4.265 28.571 1.00 0.00 C ATOM 0 H LEU A 29 -18.279 6.081 28.074 1.00 0.00 H new ATOM 0 HA LEU A 29 -19.663 6.902 29.240 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -20.300 4.636 27.927 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -20.534 3.914 29.507 1.00 0.00 H new ATOM 0 HG LEU A 29 -22.252 5.613 30.010 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -23.301 6.972 28.301 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -21.636 7.461 28.698 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -21.968 6.573 27.191 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -24.041 4.664 28.595 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -22.798 3.918 27.563 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -22.948 3.431 29.268 1.00 0.00 H new ATOM 162 N VAL A 30 -20.081 5.190 31.881 1.00 0.00 N ATOM 163 CA VAL A 30 -20.553 5.313 33.268 1.00 0.00 C ATOM 164 C VAL A 30 -20.067 4.117 34.089 1.00 0.00 C ATOM 165 O VAL A 30 -20.436 2.986 33.774 1.00 0.00 O ATOM 166 CB VAL A 30 -22.068 5.291 33.484 1.00 0.00 C ATOM 167 CG1 VAL A 30 -22.368 5.522 34.967 1.00 0.00 C ATOM 168 CG2 VAL A 30 -22.819 6.414 32.765 1.00 0.00 C ATOM 0 H VAL A 30 -19.803 4.238 31.644 1.00 0.00 H new ATOM 0 HA VAL A 30 -20.164 6.288 33.562 1.00 0.00 H new ATOM 0 HB VAL A 30 -22.394 4.325 33.099 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -23.446 5.507 35.127 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -21.903 4.734 35.559 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -21.969 6.489 35.273 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -23.886 6.327 32.969 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -22.459 7.379 33.122 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -22.648 6.337 31.691 1.00 0.00 H new ATOM 170 N GLY A 31 -19.443 4.419 35.224 1.00 0.00 N ATOM 171 CA GLY A 31 -18.889 3.401 36.128 1.00 0.00 C ATOM 172 C GLY A 31 -19.500 3.367 37.532 1.00 0.00 C ATOM 173 O GLY A 31 -20.654 3.728 37.757 1.00 0.00 O ATOM 0 H GLY A 31 -19.304 5.376 35.548 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -19.021 2.421 35.669 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -17.816 3.567 36.221 1.00 0.00 H new HETATM 175 N NH2 A 32 -18.702 2.889 38.481 1.00 0.00 N TER 178 NH2 A 32