USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, 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 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 1 ASP N :NH3+ -159:sc= -0.929 (180deg=-1.96!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -110:sc= 0.94 (180deg=-1.48) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.155 F(o=-1.2,f=0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.311 5.083 2.059 1.00 99.99 N ATOM 2 CA ASP A 1 0.836 6.020 2.055 1.00 99.99 C ATOM 3 C ASP A 1 2.202 5.430 1.639 1.00 99.99 C ATOM 4 O ASP A 1 2.932 6.055 0.874 1.00 99.99 O ATOM 5 CB ASP A 1 0.974 6.700 3.419 1.00 99.99 C ATOM 6 CG ASP A 1 -0.272 7.521 3.752 1.00 99.99 C ATOM 7 OD1 ASP A 1 -0.372 8.650 3.220 1.00 99.99 O ATOM 8 OD2 ASP A 1 -1.081 7.016 4.558 1.00 99.99 O ATOM 0 H1 ASP A 1 -1.199 5.621 1.998 1.00 99.99 H new ATOM 0 H2 ASP A 1 -0.238 4.442 1.243 1.00 99.99 H new ATOM 0 H3 ASP A 1 -0.302 4.527 2.938 1.00 99.99 H new ATOM 0 HA ASP A 1 0.585 6.735 1.271 1.00 99.99 H new ATOM 0 HB2 ASP A 1 1.134 5.946 4.190 1.00 99.99 H new ATOM 0 HB3 ASP A 1 1.851 7.347 3.419 1.00 99.99 H new ATOM 12 N ASP A 2 2.527 4.236 2.142 1.00 99.99 N ATOM 13 CA ASP A 2 3.764 3.510 1.762 1.00 99.99 C ATOM 14 C ASP A 2 3.815 3.091 0.280 1.00 99.99 C ATOM 15 O ASP A 2 4.846 3.225 -0.374 1.00 99.99 O ATOM 16 CB ASP A 2 4.022 2.306 2.687 1.00 99.99 C ATOM 17 CG ASP A 2 2.854 1.316 2.745 1.00 99.99 C ATOM 18 OD1 ASP A 2 1.893 1.663 3.466 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.853 0.371 1.929 1.00 99.99 O ATOM 0 H ASP A 2 1.950 3.739 2.821 1.00 99.99 H new ATOM 0 HA ASP A 2 4.571 4.230 1.896 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.915 1.782 2.347 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.230 2.670 3.693 1.00 99.99 H new ATOM 21 N GLU A 3 2.662 2.687 -0.250 1.00 99.99 N ATOM 22 CA GLU A 3 2.531 2.205 -1.635 1.00 99.99 C ATOM 23 C GLU A 3 2.238 3.395 -2.563 1.00 99.99 C ATOM 24 O GLU A 3 1.093 3.819 -2.694 1.00 99.99 O ATOM 25 CB GLU A 3 1.404 1.163 -1.668 1.00 99.99 C ATOM 26 CG GLU A 3 1.464 0.211 -2.870 1.00 99.99 C ATOM 27 CD GLU A 3 1.274 0.893 -4.225 1.00 99.99 C ATOM 28 OE1 GLU A 3 2.295 1.335 -4.798 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.106 0.996 -4.656 1.00 99.99 O ATOM 0 H GLU A 3 1.783 2.683 0.268 1.00 99.99 H new ATOM 0 HA GLU A 3 3.453 1.739 -1.983 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.441 0.575 -0.751 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.445 1.681 -1.676 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.427 -0.300 -2.866 1.00 99.99 H new ATOM 0 HG3 GLU A 3 0.697 -0.554 -2.751 1.00 99.99 H new ATOM 31 N ALA A 4 3.281 3.848 -3.254 1.00 99.99 N ATOM 32 CA ALA A 4 3.247 4.999 -4.189 1.00 99.99 C ATOM 33 C ALA A 4 1.946 5.208 -4.995 1.00 99.99 C ATOM 34 O ALA A 4 1.361 6.288 -4.938 1.00 99.99 O ATOM 35 CB ALA A 4 4.448 4.904 -5.136 1.00 99.99 C ATOM 0 H ALA A 4 4.205 3.421 -3.186 1.00 99.99 H new ATOM 0 HA ALA A 4 3.292 5.881 -3.550 1.00 99.99 H new ATOM 0 HB1 ALA A 4 4.433 5.746 -5.828 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.371 4.927 -4.557 1.00 99.99 H new ATOM 0 HB3 ALA A 4 4.396 3.971 -5.698 1.00 99.99 H new HETATM 37 N SEP A 5 1.462 4.152 -5.651 1.00 99.99 N HETATM 38 CA SEP A 5 0.214 4.171 -6.449 1.00 99.99 C HETATM 39 CB SEP A 5 0.073 2.882 -7.264 1.00 99.99 C HETATM 40 C SEP A 5 -1.096 4.394 -5.667 1.00 99.99 C HETATM 41 O SEP A 5 -2.043 4.953 -6.215 1.00 99.99 O HETATM 0 HA SEP A 5 0.337 5.048 -7.084 1.00 99.99 H new HETATM 0 H SEP A 5 2.086 3.346 -5.699 1.00 99.99 H new HETATM 43 N TPO A 6 -1.166 3.911 -4.425 1.00 99.99 N HETATM 44 CA TPO A 6 -2.387 4.021 -3.593 1.00 99.99 C HETATM 45 CB TPO A 6 -3.363 2.835 -3.770 1.00 99.99 C HETATM 46 CG2 TPO A 6 -2.785 1.469 -3.374 1.00 99.99 C HETATM 47 OG1 TPO A 6 -4.575 3.092 -3.042 1.00 99.99 O HETATM 48 C TPO A 6 -2.086 4.270 -2.111 1.00 99.99 C HETATM 49 O TPO A 6 -1.287 3.578 -1.482 1.00 99.99 O HETATM 0 HG23 TPO A 6 -1.910 1.253 -3.987 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.496 1.487 -2.323 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.538 0.696 -3.530 1.00 99.99 H new HETATM 0 HB TPO A 6 -3.563 2.767 -4.839 1.00 99.99 H new HETATM 0 HA TPO A 6 -2.895 4.907 -3.973 1.00 99.99 H new HETATM 51 N TPO A 7 -2.742 5.305 -1.603 1.00 99.99 N HETATM 52 CA TPO A 7 -2.717 5.645 -0.163 1.00 99.99 C HETATM 53 CB TPO A 7 -2.390 7.137 0.062 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.370 8.112 -0.604 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.300 7.391 1.465 1.00 99.99 O HETATM 56 C TPO A 7 -3.976 5.193 0.605 1.00 99.99 C HETATM 57 O TPO A 7 -3.856 4.565 1.653 1.00 99.99 O HETATM 0 HG23 TPO A 7 -3.371 7.948 -1.682 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.373 7.945 -0.211 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -3.063 9.137 -0.394 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.434 7.323 -0.427 1.00 99.99 H new HETATM 0 HA TPO A 7 -1.903 5.063 0.269 1.00 99.99 H new HETATM 0 H TPO A 7 -2.555 6.025 -2.300 1.00 99.99 H new ATOM 59 N VAL A 8 -5.127 5.292 -0.065 1.00 99.99 N ATOM 60 CA VAL A 8 -6.469 4.992 0.475 1.00 99.99 C ATOM 61 C VAL A 8 -6.554 3.485 0.769 1.00 99.99 C ATOM 62 O VAL A 8 -6.702 3.103 1.929 1.00 99.99 O ATOM 63 CB VAL A 8 -7.575 5.469 -0.494 1.00 99.99 C ATOM 64 CG1 VAL A 8 -8.980 5.213 0.067 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.449 6.961 -0.818 1.00 99.99 C ATOM 0 H VAL A 8 -5.158 5.595 -1.038 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.629 5.536 1.406 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.437 4.887 -1.405 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.726 5.563 -0.646 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.115 4.145 0.238 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.099 5.749 1.009 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.246 7.253 -1.502 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.529 7.541 0.101 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.482 7.152 -1.285 1.00 99.99 H new HETATM 67 N SEP A 9 -6.444 2.691 -0.301 1.00 99.99 N HETATM 68 CA SEP A 9 -6.423 1.212 -0.292 1.00 99.99 C HETATM 69 CB SEP A 9 -6.516 0.661 -1.724 1.00 99.99 C HETATM 70 C SEP A 9 -5.119 0.699 0.342 1.00 99.99 C HETATM 71 O SEP A 9 -4.110 0.432 -0.322 1.00 99.99 O HETATM 0 HA SEP A 9 -7.279 0.871 0.290 1.00 99.99 H new HETATM 0 H SEP A 9 -6.513 3.195 -1.185 1.00 99.99 H new ATOM 73 N LYS A 10 -5.181 0.490 1.651 1.00 99.99 N ATOM 74 CA LYS A 10 -3.990 0.113 2.422 1.00 99.99 C ATOM 75 C LYS A 10 -4.223 -1.281 3.019 1.00 99.99 C ATOM 76 O LYS A 10 -4.879 -1.451 4.048 1.00 99.99 O ATOM 77 CB LYS A 10 -3.747 1.178 3.500 1.00 99.99 C ATOM 78 CG LYS A 10 -2.324 1.137 4.073 1.00 99.99 C ATOM 79 CD LYS A 10 -1.320 2.105 3.425 1.00 99.99 C ATOM 80 CE LYS A 10 -0.896 1.800 1.980 1.00 99.99 C ATOM 81 NZ LYS A 10 -1.884 2.265 0.995 1.00 99.99 N ATOM 0 H LYS A 10 -6.034 0.573 2.203 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.099 0.066 1.795 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.934 2.165 3.077 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -4.463 1.038 4.310 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -2.375 1.354 5.140 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.940 0.122 3.972 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.750 3.106 3.448 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -0.423 2.129 4.044 1.00 99.99 H new ATOM 0 HE2 LYS A 10 0.065 2.274 1.778 1.00 99.99 H new ATOM 0 HE3 LYS A 10 -0.751 0.726 1.866 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 -2.353 1.445 0.560 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -2.594 2.859 1.469 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -1.405 2.821 0.258 1.00 99.99 H new HETATM 86 N TPO A 11 -3.751 -2.261 2.251 1.00 99.99 N HETATM 87 CA TPO A 11 -3.848 -3.695 2.583 1.00 99.99 C HETATM 88 CB TPO A 11 -4.573 -4.467 1.464 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.069 -4.143 1.427 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.953 -4.232 0.195 1.00 99.99 O HETATM 91 C TPO A 11 -2.446 -4.279 2.817 1.00 99.99 C HETATM 92 O TPO A 11 -1.443 -3.580 2.679 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.524 -4.414 2.380 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.206 -3.076 1.250 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.544 -4.707 0.624 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.484 -5.530 1.687 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.430 -3.799 3.499 1.00 99.99 H new ATOM 94 N GLU A 12 -2.393 -5.530 3.277 1.00 99.99 N ATOM 95 CA GLU A 12 -1.114 -6.259 3.425 1.00 99.99 C ATOM 96 C GLU A 12 -0.327 -6.340 2.101 1.00 99.99 C ATOM 97 O GLU A 12 0.832 -5.939 2.055 1.00 99.99 O ATOM 98 CB GLU A 12 -1.359 -7.655 4.020 1.00 99.99 C ATOM 99 CG GLU A 12 -0.069 -8.412 4.372 1.00 99.99 C ATOM 100 CD GLU A 12 0.778 -7.688 5.426 1.00 99.99 C ATOM 101 OE1 GLU A 12 1.627 -6.873 5.006 1.00 99.99 O ATOM 102 OE2 GLU A 12 0.525 -7.942 6.622 1.00 99.99 O ATOM 0 H GLU A 12 -3.215 -6.066 3.555 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.492 -5.692 4.117 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.968 -7.555 4.919 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -1.935 -8.247 3.309 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.325 -9.406 4.739 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.524 -8.549 3.468 1.00 99.99 H new HETATM 104 N TPO A 13 -1.022 -6.670 1.013 1.00 99.99 N HETATM 105 CA TPO A 13 -0.443 -6.667 -0.350 1.00 99.99 C HETATM 106 CB TPO A 13 -1.414 -7.241 -1.390 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.439 -8.770 -1.331 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.726 -6.686 -1.227 1.00 99.99 O HETATM 109 C TPO A 13 0.040 -5.280 -0.799 1.00 99.99 C HETATM 110 O TPO A 13 1.116 -5.159 -1.382 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.441 -9.158 -1.533 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -1.759 -9.091 -0.340 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.135 -9.152 -2.078 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.058 -6.957 -2.380 1.00 99.99 H new HETATM 0 HA TPO A 13 0.431 -7.316 -0.289 1.00 99.99 H new HETATM 0 H TPO A 13 -1.965 -7.028 1.166 1.00 99.99 H new HETATM 112 N SEP A 14 -0.714 -4.250 -0.412 1.00 99.99 N HETATM 113 CA SEP A 14 -0.319 -2.836 -0.594 1.00 99.99 C HETATM 114 CB SEP A 14 -1.441 -1.918 -0.095 1.00 99.99 C HETATM 115 C SEP A 14 1.027 -2.512 0.088 1.00 99.99 C HETATM 116 O SEP A 14 1.918 -2.011 -0.588 1.00 99.99 O HETATM 0 HA SEP A 14 -0.167 -2.660 -1.659 1.00 99.99 H new HETATM 0 H SEP A 14 -1.621 -4.478 -0.005 1.00 99.99 H new ATOM 118 N GLN A 15 1.254 -3.057 1.289 1.00 99.99 N ATOM 119 CA GLN A 15 2.546 -2.950 2.017 1.00 99.99 C ATOM 120 C GLN A 15 3.695 -3.693 1.308 1.00 99.99 C ATOM 121 O GLN A 15 4.829 -3.213 1.245 1.00 99.99 O ATOM 122 CB GLN A 15 2.470 -3.521 3.444 1.00 99.99 C ATOM 123 CG GLN A 15 1.329 -3.014 4.333 1.00 99.99 C ATOM 124 CD GLN A 15 1.206 -1.491 4.335 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.198 -1.009 3.648 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 1.997 -0.751 4.902 1.00 99.99 N flip ATOM 0 H GLN A 15 0.548 -3.591 1.796 1.00 99.99 H new ATOM 0 HA GLN A 15 2.746 -1.879 2.043 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.388 -4.605 3.372 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.413 -3.306 3.946 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.389 -3.449 3.992 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.489 -3.362 5.354 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.775 -1.145 5.431 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.879 0.261 4.846 1.00 99.99 H new ATOM 130 N VAL A 16 3.367 -4.889 0.816 1.00 99.99 N ATOM 131 CA VAL A 16 4.290 -5.774 0.071 1.00 99.99 C ATOM 132 C VAL A 16 4.878 -5.093 -1.183 1.00 99.99 C ATOM 133 O VAL A 16 6.076 -5.210 -1.428 1.00 99.99 O ATOM 134 CB VAL A 16 3.608 -7.125 -0.248 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.505 -8.078 -1.047 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.203 -7.854 1.040 1.00 99.99 C ATOM 0 H VAL A 16 2.434 -5.286 0.922 1.00 99.99 H new ATOM 0 HA VAL A 16 5.145 -5.981 0.715 1.00 99.99 H new ATOM 0 HB VAL A 16 2.735 -6.869 -0.849 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.969 -9.007 -1.239 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.776 -7.613 -1.995 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.409 -8.291 -0.476 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.726 -8.801 0.787 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.090 -8.044 1.644 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.505 -7.235 1.604 1.00 99.99 H new ATOM 138 N ALA A 17 4.065 -4.294 -1.875 1.00 99.99 N ATOM 139 CA ALA A 17 4.484 -3.588 -3.104 1.00 99.99 C ATOM 140 C ALA A 17 5.686 -2.624 -2.944 1.00 99.99 C ATOM 141 O ALA A 17 6.389 -2.407 -3.931 1.00 99.99 O ATOM 142 CB ALA A 17 3.274 -2.927 -3.774 1.00 99.99 C ATOM 0 H ALA A 17 3.098 -4.113 -1.607 1.00 99.99 H new ATOM 0 HA ALA A 17 4.880 -4.356 -3.768 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.596 -2.410 -4.678 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.540 -3.690 -4.034 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.824 -2.210 -3.087 1.00 99.99 H new ATOM 144 N PRO A 18 5.841 -1.939 -1.796 1.00 99.99 N ATOM 145 CA PRO A 18 7.158 -1.425 -1.367 1.00 99.99 C ATOM 146 C PRO A 18 8.096 -2.572 -0.955 1.00 99.99 C ATOM 147 O PRO A 18 9.118 -2.782 -1.601 1.00 99.99 O ATOM 148 CB PRO A 18 6.872 -0.477 -0.200 1.00 99.99 C ATOM 149 CG PRO A 18 5.489 0.058 -0.541 1.00 99.99 C ATOM 150 CD PRO A 18 4.781 -1.158 -1.134 1.00 99.99 C ATOM 0 HA PRO A 18 7.671 -0.906 -2.177 1.00 99.99 H new ATOM 0 HB2 PRO A 18 6.881 -0.998 0.757 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.611 0.321 -0.135 1.00 99.99 H new ATOM 0 HG2 PRO A 18 4.973 0.433 0.343 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.540 0.881 -1.253 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.287 -1.743 -0.358 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.011 -0.857 -1.845 1.00 99.99 H new ATOM 151 N ALA A 19 7.773 -3.247 0.152 1.00 99.99 N ATOM 152 CA ALA A 19 8.589 -4.368 0.674 1.00 99.99 C ATOM 153 C ALA A 19 7.776 -5.609 1.088 1.00 99.99 C ATOM 154 O ALA A 19 8.222 -6.729 0.752 1.00 99.99 O ATOM 155 CB ALA A 19 9.432 -3.882 1.857 1.00 99.99 C ATOM 0 H ALA A 19 6.947 -3.041 0.714 1.00 99.99 H new ATOM 0 HA ALA A 19 9.223 -4.690 -0.152 1.00 99.99 H new ATOM 0 HB1 ALA A 19 10.032 -4.708 2.240 1.00 99.99 H new ATOM 0 HB2 ALA A 19 10.090 -3.077 1.529 1.00 99.99 H new ATOM 0 HB3 ALA A 19 8.775 -3.515 2.645 1.00 99.99 H new TER 157 ALA A 19