USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 25 hydrogens (7 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 NoAdj-H: A 5 SEP H2 : A 5 SEP N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 TPO H2 : A 6 TPO N : A 5 SEP C :(H bumps) USER MOD NoAdj-H: A 6 TPO H : A 6 TPO N : A 5 SEP C :(H bumps) USER MOD NoAdj-H: A 7 TPO H2 : A 7 TPO N : A 6 TPO C :(H bumps) USER MOD NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 VAL C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 VAL C :(H bumps) USER MOD NoAdj-H: A 11 TPO H2 : A 11 TPO N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 11 TPO H : A 11 TPO N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 13 TPO H2 : A 13 TPO N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 TPO C :(H bumps) USER MOD Set 1.1: A 10 LYS NZ :NH3+ -115:sc= -3.09! (180deg=-6.89!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.325 F(o=-7.2!,f=-2.8) USER MOD Single : A 1 ASP N :NH3+ -175:sc= 0 (180deg=-0.00976) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.231 8.306 1.337 1.00 99.99 N ATOM 2 CA ASP A 1 3.377 7.976 2.763 1.00 99.99 C ATOM 3 C ASP A 1 4.322 6.774 2.918 1.00 99.99 C ATOM 4 O ASP A 1 5.501 6.969 3.212 1.00 99.99 O ATOM 5 CB ASP A 1 1.997 7.755 3.403 1.00 99.99 C ATOM 6 CG ASP A 1 1.203 9.061 3.510 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.515 9.398 2.521 1.00 99.99 O ATOM 8 OD2 ASP A 1 1.298 9.691 4.584 1.00 99.99 O ATOM 0 H1 ASP A 1 2.661 9.170 1.237 1.00 99.99 H new ATOM 0 H2 ASP A 1 4.170 8.461 0.919 1.00 99.99 H new ATOM 0 H3 ASP A 1 2.759 7.521 0.845 1.00 99.99 H new ATOM 0 HA ASP A 1 3.831 8.809 3.300 1.00 99.99 H new ATOM 0 HB2 ASP A 1 1.433 7.034 2.811 1.00 99.99 H new ATOM 0 HB3 ASP A 1 2.122 7.323 4.396 1.00 99.99 H new ATOM 12 N ASP A 2 3.788 5.563 2.737 1.00 99.99 N ATOM 13 CA ASP A 2 4.583 4.321 2.712 1.00 99.99 C ATOM 14 C ASP A 2 4.379 3.575 1.385 1.00 99.99 C ATOM 15 O ASP A 2 5.340 3.069 0.806 1.00 99.99 O ATOM 16 CB ASP A 2 4.267 3.430 3.927 1.00 99.99 C ATOM 17 CG ASP A 2 2.804 2.986 4.036 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.027 3.729 4.672 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.500 1.905 3.488 1.00 99.99 O ATOM 0 H ASP A 2 2.788 5.410 2.603 1.00 99.99 H new ATOM 0 HA ASP A 2 5.637 4.588 2.781 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.899 2.543 3.883 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.537 3.969 4.835 1.00 99.99 H new ATOM 21 N GLU A 3 3.123 3.545 0.935 1.00 99.99 N ATOM 22 CA GLU A 3 2.718 2.999 -0.366 1.00 99.99 C ATOM 23 C GLU A 3 1.883 4.096 -1.039 1.00 99.99 C ATOM 24 O GLU A 3 0.723 4.336 -0.695 1.00 99.99 O ATOM 25 CB GLU A 3 1.966 1.682 -0.129 1.00 99.99 C ATOM 26 CG GLU A 3 1.651 0.903 -1.408 1.00 99.99 C ATOM 27 CD GLU A 3 0.490 1.469 -2.233 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.518 1.888 -1.623 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.645 1.453 -3.471 1.00 99.99 O ATOM 0 H GLU A 3 2.339 3.908 1.477 1.00 99.99 H new ATOM 0 HA GLU A 3 3.549 2.748 -1.026 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.561 1.050 0.531 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.033 1.898 0.391 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.544 0.879 -2.032 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.421 -0.128 -1.142 1.00 99.99 H new ATOM 31 N ALA A 4 2.574 4.782 -1.950 1.00 99.99 N ATOM 32 CA ALA A 4 2.138 6.046 -2.571 1.00 99.99 C ATOM 33 C ALA A 4 0.801 6.011 -3.324 1.00 99.99 C ATOM 34 O ALA A 4 0.055 6.989 -3.254 1.00 99.99 O ATOM 35 CB ALA A 4 3.244 6.551 -3.500 1.00 99.99 C ATOM 0 H ALA A 4 3.483 4.468 -2.291 1.00 99.99 H new ATOM 0 HA ALA A 4 1.956 6.724 -1.737 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.930 7.486 -3.964 1.00 99.99 H new ATOM 0 HB2 ALA A 4 4.154 6.719 -2.924 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.436 5.808 -4.274 1.00 99.99 H new HETATM 37 N SEP A 5 0.496 4.887 -3.980 1.00 99.99 N HETATM 38 CA SEP A 5 -0.715 4.742 -4.812 1.00 99.99 C HETATM 39 CB SEP A 5 -0.707 3.388 -5.531 1.00 99.99 C HETATM 40 C SEP A 5 -1.991 4.951 -3.981 1.00 99.99 C HETATM 41 O SEP A 5 -2.703 5.930 -4.207 1.00 99.99 O HETATM 0 HA SEP A 5 -0.709 5.521 -5.574 1.00 99.99 H new HETATM 0 H SEP A 5 1.187 4.137 -3.950 1.00 99.99 H new HETATM 43 N TPO A 6 -2.223 4.064 -3.011 1.00 99.99 N HETATM 44 CA TPO A 6 -3.395 4.149 -2.127 1.00 99.99 C HETATM 45 CB TPO A 6 -4.435 3.056 -2.453 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.913 1.614 -2.373 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.586 3.238 -1.624 1.00 99.99 O HETATM 48 C TPO A 6 -2.981 4.215 -0.651 1.00 99.99 C HETATM 49 O TPO A 6 -2.731 3.202 0.003 1.00 99.99 O HETATM 0 HG23 TPO A 6 -3.094 1.484 -3.080 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.556 1.412 -1.363 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -4.718 0.921 -2.619 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.695 3.185 -3.504 1.00 99.99 H new HETATM 0 HA TPO A 6 -3.907 5.091 -2.322 1.00 99.99 H new HETATM 51 N TPO A 7 -2.810 5.458 -0.201 1.00 99.99 N HETATM 52 CA TPO A 7 -2.593 5.778 1.224 1.00 99.99 C HETATM 53 CB TPO A 7 -1.947 7.167 1.396 1.00 99.99 C HETATM 54 CG2 TPO A 7 -2.784 8.329 0.843 1.00 99.99 C HETATM 55 OG1 TPO A 7 -1.641 7.377 2.777 1.00 99.99 O HETATM 56 C TPO A 7 -3.877 5.601 2.058 1.00 99.99 C HETATM 57 O TPO A 7 -3.804 5.322 3.255 1.00 99.99 O HETATM 0 HG23 TPO A 7 -2.946 8.184 -0.225 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -3.746 8.361 1.355 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -2.255 9.268 1.006 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.037 7.164 0.797 1.00 99.99 H new HETATM 0 HA TPO A 7 -1.881 5.055 1.621 1.00 99.99 H new HETATM 0 H TPO A 7 -2.538 6.127 -0.921 1.00 99.99 H new ATOM 59 N VAL A 8 -5.027 5.764 1.398 1.00 99.99 N ATOM 60 CA VAL A 8 -6.368 5.588 1.992 1.00 99.99 C ATOM 61 C VAL A 8 -6.560 4.125 2.437 1.00 99.99 C ATOM 62 O VAL A 8 -7.042 3.884 3.544 1.00 99.99 O ATOM 63 CB VAL A 8 -7.459 6.016 0.982 1.00 99.99 C ATOM 64 CG1 VAL A 8 -8.874 5.899 1.563 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.261 7.458 0.499 1.00 99.99 C ATOM 0 H VAL A 8 -5.059 6.028 0.413 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.458 6.224 2.873 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.356 5.328 0.143 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.602 6.211 0.814 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.066 4.864 1.847 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -8.961 6.538 2.442 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.049 7.716 -0.208 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.302 8.136 1.351 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.291 7.548 0.010 1.00 99.99 H new HETATM 67 N SEP A 9 -6.082 3.194 1.609 1.00 99.99 N HETATM 68 CA SEP A 9 -6.227 1.750 1.854 1.00 99.99 C HETATM 69 CB SEP A 9 -6.884 1.061 0.653 1.00 99.99 C HETATM 70 C SEP A 9 -4.861 1.130 2.153 1.00 99.99 C HETATM 71 O SEP A 9 -3.995 1.024 1.281 1.00 99.99 O HETATM 0 HA SEP A 9 -6.873 1.605 2.720 1.00 99.99 H new ATOM 73 N LYS A 10 -4.684 0.829 3.438 1.00 99.99 N ATOM 74 CA LYS A 10 -3.474 0.162 3.943 1.00 99.99 C ATOM 75 C LYS A 10 -3.783 -1.289 4.308 1.00 99.99 C ATOM 76 O LYS A 10 -4.332 -1.604 5.366 1.00 99.99 O ATOM 77 CB LYS A 10 -2.858 0.931 5.120 1.00 99.99 C ATOM 78 CG LYS A 10 -1.575 1.651 4.693 1.00 99.99 C ATOM 79 CD LYS A 10 -1.846 2.814 3.732 1.00 99.99 C ATOM 80 CE LYS A 10 -0.679 3.044 2.772 1.00 99.99 C ATOM 81 NZ LYS A 10 -0.565 1.929 1.820 1.00 99.99 N ATOM 0 H LYS A 10 -5.371 1.038 4.162 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.727 0.156 3.149 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.577 1.656 5.501 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -2.638 0.241 5.935 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.062 2.027 5.578 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -0.904 0.938 4.215 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -2.751 2.609 3.160 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -2.029 3.723 4.305 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -0.825 3.978 2.230 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.248 3.144 3.336 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 0.332 1.427 1.979 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -1.359 1.271 1.959 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.588 2.299 0.848 1.00 99.99 H new HETATM 86 N TPO A 11 -3.526 -2.118 3.302 1.00 99.99 N HETATM 87 CA TPO A 11 -3.673 -3.583 3.364 1.00 99.99 C HETATM 88 CB TPO A 11 -4.549 -4.101 2.209 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.020 -3.724 2.401 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.054 -3.649 0.943 1.00 99.99 O HETATM 91 C TPO A 11 -2.281 -4.217 3.284 1.00 99.99 C HETATM 92 O TPO A 11 -1.352 -3.619 2.745 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.388 -4.157 3.331 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.115 -2.639 2.443 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.606 -4.107 1.566 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.493 -5.190 2.219 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.160 -3.853 4.301 1.00 99.99 H new ATOM 94 N GLU A 12 -2.171 -5.442 3.803 1.00 99.99 N ATOM 95 CA GLU A 12 -0.906 -6.198 3.795 1.00 99.99 C ATOM 96 C GLU A 12 -0.351 -6.384 2.371 1.00 99.99 C ATOM 97 O GLU A 12 0.852 -6.233 2.170 1.00 99.99 O ATOM 98 CB GLU A 12 -1.105 -7.544 4.506 1.00 99.99 C ATOM 99 CG GLU A 12 0.182 -8.369 4.663 1.00 99.99 C ATOM 100 CD GLU A 12 1.277 -7.623 5.432 1.00 99.99 C ATOM 101 OE1 GLU A 12 1.277 -7.738 6.676 1.00 99.99 O ATOM 102 OE2 GLU A 12 2.097 -6.964 4.757 1.00 99.99 O ATOM 0 H GLU A 12 -2.948 -5.939 4.239 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.158 -5.621 4.339 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.529 -7.362 5.493 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -1.835 -8.132 3.949 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.050 -9.299 5.181 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.557 -8.639 3.676 1.00 99.99 H new HETATM 104 N TPO A 13 -1.257 -6.576 1.406 1.00 99.99 N HETATM 105 CA TPO A 13 -0.918 -6.736 -0.021 1.00 99.99 C HETATM 106 CB TPO A 13 -2.146 -7.141 -0.853 1.00 99.99 C HETATM 107 CG2 TPO A 13 -2.542 -8.597 -0.589 1.00 99.99 C HETATM 108 OG1 TPO A 13 -3.245 -6.250 -0.629 1.00 99.99 O HETATM 109 C TPO A 13 -0.248 -5.490 -0.621 1.00 99.99 C HETATM 110 O TPO A 13 0.757 -5.626 -1.319 1.00 99.99 O HETATM 0 HG23 TPO A 13 -1.713 -9.253 -0.853 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.782 -8.723 0.467 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -3.413 -8.852 -1.192 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.871 -7.062 -1.905 1.00 99.99 H new HETATM 0 HA TPO A 13 -0.188 -7.544 -0.065 1.00 99.99 H new HETATM 0 H TPO A 13 -2.213 -6.733 1.724 1.00 99.99 H new HETATM 112 N SEP A 14 -0.783 -4.307 -0.301 1.00 99.99 N HETATM 113 CA SEP A 14 -0.207 -3.025 -0.752 1.00 99.99 C HETATM 114 CB SEP A 14 -1.197 -1.859 -0.612 1.00 99.99 C HETATM 115 C SEP A 14 1.137 -2.713 -0.074 1.00 99.99 C HETATM 116 O SEP A 14 2.012 -2.143 -0.721 1.00 99.99 O HETATM 0 HA SEP A 14 -0.003 -3.144 -1.816 1.00 99.99 H new HETATM 0 H SEP A 14 -1.739 -4.340 0.053 1.00 99.99 H new ATOM 118 N GLN A 15 1.304 -3.165 1.173 1.00 99.99 N ATOM 119 CA GLN A 15 2.555 -3.010 1.944 1.00 99.99 C ATOM 120 C GLN A 15 3.731 -3.793 1.337 1.00 99.99 C ATOM 121 O GLN A 15 4.886 -3.419 1.535 1.00 99.99 O ATOM 122 CB GLN A 15 2.378 -3.436 3.409 1.00 99.99 C ATOM 123 CG GLN A 15 1.263 -2.705 4.174 1.00 99.99 C ATOM 124 CD GLN A 15 1.345 -1.177 4.093 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.589 -0.629 3.146 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.057 -0.537 4.863 1.00 99.99 N flip ATOM 0 H GLN A 15 0.571 -3.655 1.686 1.00 99.99 H new ATOM 0 HA GLN A 15 2.790 -1.947 1.899 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.174 -4.506 3.437 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.320 -3.277 3.933 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.298 -3.027 3.783 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.299 -3.005 5.221 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.612 -1.023 5.567 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.093 0.480 4.798 1.00 99.99 H new ATOM 130 N VAL A 16 3.407 -4.885 0.637 1.00 99.99 N ATOM 131 CA VAL A 16 4.380 -5.736 -0.079 1.00 99.99 C ATOM 132 C VAL A 16 5.046 -4.957 -1.232 1.00 99.99 C ATOM 133 O VAL A 16 6.246 -5.119 -1.456 1.00 99.99 O ATOM 134 CB VAL A 16 3.701 -7.035 -0.570 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.659 -7.959 -1.335 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.125 -7.842 0.598 1.00 99.99 C ATOM 0 H VAL A 16 2.446 -5.213 0.547 1.00 99.99 H new ATOM 0 HA VAL A 16 5.173 -6.022 0.612 1.00 99.99 H new ATOM 0 HB VAL A 16 2.909 -6.703 -1.241 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.124 -8.854 -1.654 1.00 99.99 H new ATOM 0 HG12 VAL A 16 5.047 -7.437 -2.210 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.487 -8.243 -0.685 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.655 -8.749 0.217 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.927 -8.110 1.285 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.382 -7.242 1.124 1.00 99.99 H new ATOM 138 N ALA A 17 4.281 -4.080 -1.888 1.00 99.99 N ATOM 139 CA ALA A 17 4.750 -3.308 -3.054 1.00 99.99 C ATOM 140 C ALA A 17 5.968 -2.399 -2.785 1.00 99.99 C ATOM 141 O ALA A 17 6.855 -2.398 -3.639 1.00 99.99 O ATOM 142 CB ALA A 17 3.584 -2.556 -3.712 1.00 99.99 C ATOM 0 H ALA A 17 3.315 -3.881 -1.628 1.00 99.99 H new ATOM 0 HA ALA A 17 5.131 -4.043 -3.763 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.952 -1.993 -4.570 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.831 -3.271 -4.043 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.141 -1.870 -2.991 1.00 99.99 H new ATOM 144 N PRO A 18 6.064 -1.663 -1.659 1.00 99.99 N ATOM 145 CA PRO A 18 7.332 -1.012 -1.272 1.00 99.99 C ATOM 146 C PRO A 18 8.310 -1.960 -0.557 1.00 99.99 C ATOM 147 O PRO A 18 9.497 -1.966 -0.881 1.00 99.99 O ATOM 148 CB PRO A 18 6.923 0.180 -0.400 1.00 99.99 C ATOM 149 CG PRO A 18 5.615 -0.276 0.242 1.00 99.99 C ATOM 150 CD PRO A 18 4.954 -1.103 -0.862 1.00 99.99 C ATOM 0 HA PRO A 18 7.890 -0.694 -2.152 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.680 0.406 0.351 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.784 1.083 -0.995 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.792 -0.870 1.139 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.995 0.570 0.537 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.335 -1.895 -0.441 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.302 -0.484 -1.479 1.00 99.99 H new ATOM 151 N ALA A 19 7.778 -2.773 0.362 1.00 99.99 N ATOM 152 CA ALA A 19 8.561 -3.723 1.166 1.00 99.99 C ATOM 153 C ALA A 19 7.994 -5.139 0.993 1.00 99.99 C ATOM 154 O ALA A 19 8.568 -5.862 0.152 1.00 99.99 O ATOM 155 CB ALA A 19 8.568 -3.270 2.631 1.00 99.99 C ATOM 0 H ALA A 19 6.780 -2.791 0.572 1.00 99.99 H new ATOM 0 HA ALA A 19 9.596 -3.745 0.825 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.148 -3.974 3.227 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.015 -2.279 2.703 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.545 -3.235 3.006 1.00 99.99 H new TER 157 ALA A 19