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 7 TPO H : 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+ -142:sc= -0.276 (180deg=-0.00954) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 176:sc= -5.09! (180deg=-5.23!) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.621 F(o=-3!,f=0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.019 6.422 1.446 1.00 99.99 N ATOM 2 CA ASP A 1 2.071 6.728 2.431 1.00 99.99 C ATOM 3 C ASP A 1 3.331 5.870 2.238 1.00 99.99 C ATOM 4 O ASP A 1 4.442 6.368 2.421 1.00 99.99 O ATOM 5 CB ASP A 1 1.533 6.637 3.867 1.00 99.99 C ATOM 6 CG ASP A 1 0.901 5.289 4.235 1.00 99.99 C ATOM 7 OD1 ASP A 1 1.658 4.417 4.711 1.00 99.99 O ATOM 8 OD2 ASP A 1 -0.330 5.173 4.055 1.00 99.99 O ATOM 0 H1 ASP A 1 0.542 7.302 1.163 1.00 99.99 H new ATOM 0 H2 ASP A 1 1.446 5.975 0.610 1.00 99.99 H new ATOM 0 H3 ASP A 1 0.325 5.773 1.869 1.00 99.99 H new ATOM 0 HA ASP A 1 2.376 7.760 2.255 1.00 99.99 H new ATOM 0 HB2 ASP A 1 2.350 6.840 4.559 1.00 99.99 H new ATOM 0 HB3 ASP A 1 0.790 7.422 4.012 1.00 99.99 H new ATOM 12 N ASP A 2 3.132 4.598 1.885 1.00 99.99 N ATOM 13 CA ASP A 2 4.222 3.687 1.491 1.00 99.99 C ATOM 14 C ASP A 2 4.030 3.164 0.061 1.00 99.99 C ATOM 15 O ASP A 2 5.008 2.985 -0.665 1.00 99.99 O ATOM 16 CB ASP A 2 4.408 2.533 2.489 1.00 99.99 C ATOM 17 CG ASP A 2 3.168 1.660 2.714 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.971 0.722 1.909 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.458 1.941 3.700 1.00 99.99 O ATOM 0 H ASP A 2 2.209 4.164 1.863 1.00 99.99 H new ATOM 0 HA ASP A 2 5.141 4.273 1.510 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.221 1.898 2.138 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.719 2.949 3.447 1.00 99.99 H new ATOM 21 N GLU A 3 2.765 2.996 -0.332 1.00 99.99 N ATOM 22 CA GLU A 3 2.383 2.544 -1.677 1.00 99.99 C ATOM 23 C GLU A 3 1.620 3.700 -2.338 1.00 99.99 C ATOM 24 O GLU A 3 0.450 3.956 -2.047 1.00 99.99 O ATOM 25 CB GLU A 3 1.517 1.287 -1.552 1.00 99.99 C ATOM 26 CG GLU A 3 1.634 0.360 -2.767 1.00 99.99 C ATOM 27 CD GLU A 3 1.104 0.959 -4.070 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.102 0.764 -4.326 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.926 1.554 -4.799 1.00 99.99 O ATOM 0 H GLU A 3 1.967 3.171 0.279 1.00 99.99 H new ATOM 0 HA GLU A 3 3.248 2.285 -2.287 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.806 0.740 -0.655 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.475 1.581 -1.424 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.681 0.091 -2.904 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.093 -0.563 -2.559 1.00 99.99 H new ATOM 31 N ALA A 4 2.365 4.410 -3.186 1.00 99.99 N ATOM 32 CA ALA A 4 1.918 5.646 -3.853 1.00 99.99 C ATOM 33 C ALA A 4 0.645 5.492 -4.701 1.00 99.99 C ATOM 34 O ALA A 4 -0.200 6.387 -4.684 1.00 99.99 O ATOM 35 CB ALA A 4 3.060 6.193 -4.715 1.00 99.99 C ATOM 0 H ALA A 4 3.316 4.141 -3.437 1.00 99.99 H new ATOM 0 HA ALA A 4 1.653 6.344 -3.059 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.735 7.108 -5.211 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.921 6.409 -4.083 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.337 5.452 -5.465 1.00 99.99 H new HETATM 37 N SEP A 5 0.505 4.341 -5.367 1.00 99.99 N HETATM 38 CA SEP A 5 -0.650 4.040 -6.232 1.00 99.99 C HETATM 39 CB SEP A 5 -0.402 2.726 -6.982 1.00 99.99 C HETATM 40 C SEP A 5 -1.955 3.994 -5.420 1.00 99.99 C HETATM 41 O SEP A 5 -2.893 4.720 -5.748 1.00 99.99 O HETATM 0 HA SEP A 5 -0.763 4.839 -6.964 1.00 99.99 H new HETATM 0 H SEP A 5 1.303 3.706 -5.342 1.00 99.99 H new HETATM 43 N TPO A 6 -1.970 3.179 -4.364 1.00 99.99 N HETATM 44 CA TPO A 6 -3.130 3.072 -3.465 1.00 99.99 C HETATM 45 CB TPO A 6 -3.962 1.801 -3.737 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.230 0.476 -3.487 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.166 1.866 -2.968 1.00 99.99 O HETATM 48 C TPO A 6 -2.723 3.250 -1.995 1.00 99.99 C HETATM 49 O TPO A 6 -1.932 2.486 -1.440 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.354 0.417 -4.132 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.917 0.424 -2.444 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.899 -0.356 -3.706 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.175 1.794 -4.806 1.00 99.99 H new HETATM 0 HA TPO A 6 -3.802 3.901 -3.687 1.00 99.99 H new HETATM 51 N TPO A 7 -3.230 4.352 -1.449 1.00 99.99 N HETATM 52 CA TPO A 7 -3.069 4.712 -0.029 1.00 99.99 C HETATM 53 CB TPO A 7 -2.347 6.065 0.139 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.031 7.241 -0.574 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.183 6.348 1.532 1.00 99.99 O HETATM 56 C TPO A 7 -4.407 4.643 0.727 1.00 99.99 C HETATM 57 O TPO A 7 -4.421 4.303 1.911 1.00 99.99 O HETATM 0 HG23 TPO A 7 -3.081 7.038 -1.644 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.040 7.368 -0.181 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -2.458 8.153 -0.404 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.377 5.960 -0.347 1.00 99.99 H new HETATM 0 HA TPO A 7 -2.421 3.966 0.432 1.00 99.99 H new ATOM 59 N VAL A 8 -5.503 4.926 0.015 1.00 99.99 N ATOM 60 CA VAL A 8 -6.882 4.832 0.538 1.00 99.99 C ATOM 61 C VAL A 8 -7.137 3.365 0.926 1.00 99.99 C ATOM 62 O VAL A 8 -7.399 3.077 2.093 1.00 99.99 O ATOM 63 CB VAL A 8 -7.904 5.347 -0.501 1.00 99.99 C ATOM 64 CG1 VAL A 8 -9.339 5.299 0.038 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.600 6.784 -0.940 1.00 99.99 C ATOM 0 H VAL A 8 -5.463 5.232 -0.957 1.00 99.99 H new ATOM 0 HA VAL A 8 -7.003 5.465 1.417 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.815 4.680 -1.359 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -10.026 5.669 -0.723 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.598 4.271 0.292 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.414 5.922 0.929 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.342 7.106 -1.670 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.633 7.444 -0.073 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.608 6.825 -1.389 1.00 99.99 H new HETATM 67 N SEP A 9 -7.008 2.479 -0.065 1.00 99.99 N HETATM 68 CA SEP A 9 -7.026 1.022 0.149 1.00 99.99 C HETATM 69 CB SEP A 9 -7.493 0.292 -1.116 1.00 99.99 C HETATM 70 C SEP A 9 -5.611 0.590 0.550 1.00 99.99 C HETATM 71 O SEP A 9 -4.697 0.520 -0.274 1.00 99.99 O HETATM 0 HA SEP A 9 -7.730 0.764 0.940 1.00 99.99 H new HETATM 0 H SEP A 9 -7.285 2.865 -0.967 1.00 99.99 H new ATOM 73 N LYS A 10 -5.446 0.476 1.867 1.00 99.99 N ATOM 74 CA LYS A 10 -4.150 0.144 2.472 1.00 99.99 C ATOM 75 C LYS A 10 -4.265 -1.225 3.148 1.00 99.99 C ATOM 76 O LYS A 10 -4.770 -1.368 4.263 1.00 99.99 O ATOM 77 CB LYS A 10 -3.758 1.245 3.466 1.00 99.99 C ATOM 78 CG LYS A 10 -2.248 1.497 3.477 1.00 99.99 C ATOM 79 CD LYS A 10 -1.795 2.172 2.180 1.00 99.99 C ATOM 80 CE LYS A 10 -0.302 2.482 2.198 1.00 99.99 C ATOM 81 NZ LYS A 10 0.080 3.307 1.044 1.00 99.99 N ATOM 0 H LYS A 10 -6.198 0.609 2.543 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.366 0.089 1.716 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -4.278 2.168 3.208 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -4.086 0.963 4.467 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.987 2.125 4.329 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.719 0.552 3.604 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -2.022 1.524 1.334 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -2.357 3.095 2.034 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -0.046 3.002 3.121 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.266 1.552 2.188 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.086 3.560 1.116 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.081 2.772 0.167 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.495 4.174 1.031 1.00 99.99 H new HETATM 86 N TPO A 11 -3.872 -2.221 2.360 1.00 99.99 N HETATM 87 CA TPO A 11 -3.915 -3.646 2.739 1.00 99.99 C HETATM 88 CB TPO A 11 -4.669 -4.465 1.675 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.174 -4.186 1.705 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.120 -4.238 0.372 1.00 99.99 O HETATM 91 C TPO A 11 -2.492 -4.188 2.924 1.00 99.99 C HETATM 92 O TPO A 11 -1.511 -3.477 2.706 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.573 -4.448 2.685 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.352 -3.128 1.512 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.670 -4.783 0.940 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.536 -5.520 1.916 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.449 -3.738 3.685 1.00 99.99 H new ATOM 94 N GLU A 12 -2.412 -5.439 3.386 1.00 99.99 N ATOM 95 CA GLU A 12 -1.131 -6.145 3.565 1.00 99.99 C ATOM 96 C GLU A 12 -0.383 -6.307 2.230 1.00 99.99 C ATOM 97 O GLU A 12 0.830 -6.112 2.197 1.00 99.99 O ATOM 98 CB GLU A 12 -1.377 -7.499 4.249 1.00 99.99 C ATOM 99 CG GLU A 12 -0.093 -8.274 4.583 1.00 99.99 C ATOM 100 CD GLU A 12 0.859 -7.487 5.492 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.691 -7.600 6.726 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.738 -6.798 4.931 1.00 99.99 O ATOM 0 H GLU A 12 -3.228 -5.993 3.647 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.488 -5.545 4.209 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.938 -7.333 5.169 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.002 -8.114 3.601 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.357 -9.213 5.069 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.423 -8.528 3.657 1.00 99.99 H new HETATM 104 N TPO A 13 -1.131 -6.594 1.161 1.00 99.99 N HETATM 105 CA TPO A 13 -0.592 -6.698 -0.211 1.00 99.99 C HETATM 106 CB TPO A 13 -1.627 -7.280 -1.189 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.896 -8.761 -0.908 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.835 -6.513 -1.177 1.00 99.99 O HETATM 109 C TPO A 13 -0.059 -5.353 -0.735 1.00 99.99 C HETATM 110 O TPO A 13 0.929 -5.329 -1.468 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.969 -9.325 -1.012 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.279 -8.875 0.106 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.632 -9.138 -1.618 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.206 -7.216 -2.192 1.00 99.99 H new HETATM 0 HA TPO A 13 0.250 -7.388 -0.153 1.00 99.99 H new HETATM 0 H TPO A 13 -2.086 -6.893 1.358 1.00 99.99 H new HETATM 112 N SEP A 14 -0.728 -4.268 -0.333 1.00 99.99 N HETATM 113 CA SEP A 14 -0.310 -2.884 -0.622 1.00 99.99 C HETATM 114 CB SEP A 14 -1.404 -1.923 -0.139 1.00 99.99 C HETATM 115 C SEP A 14 1.040 -2.572 0.047 1.00 99.99 C HETATM 116 O SEP A 14 1.872 -1.902 -0.558 1.00 99.99 O HETATM 0 HA SEP A 14 -0.175 -2.760 -1.696 1.00 99.99 H new HETATM 0 H SEP A 14 -1.624 -4.446 0.120 1.00 99.99 H new ATOM 118 N GLN A 15 1.257 -3.120 1.246 1.00 99.99 N ATOM 119 CA GLN A 15 2.521 -2.980 1.998 1.00 99.99 C ATOM 120 C GLN A 15 3.678 -3.759 1.353 1.00 99.99 C ATOM 121 O GLN A 15 4.834 -3.361 1.490 1.00 99.99 O ATOM 122 CB GLN A 15 2.364 -3.439 3.456 1.00 99.99 C ATOM 123 CG GLN A 15 1.214 -2.779 4.232 1.00 99.99 C ATOM 124 CD GLN A 15 1.214 -1.250 4.155 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.381 -0.738 3.250 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 1.950 -0.575 4.873 1.00 99.99 N flip ATOM 0 H GLN A 15 0.557 -3.680 1.732 1.00 99.99 H new ATOM 0 HA GLN A 15 2.763 -1.917 1.974 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.214 -4.519 3.466 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.297 -3.242 3.984 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.266 -3.153 3.846 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.273 -3.081 5.278 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.565 -1.032 5.547 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.946 0.442 4.795 1.00 99.99 H new ATOM 130 N VAL A 16 3.339 -4.869 0.690 1.00 99.99 N ATOM 131 CA VAL A 16 4.296 -5.751 -0.009 1.00 99.99 C ATOM 132 C VAL A 16 4.955 -5.030 -1.201 1.00 99.99 C ATOM 133 O VAL A 16 6.154 -5.198 -1.419 1.00 99.99 O ATOM 134 CB VAL A 16 3.605 -7.071 -0.425 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.523 -8.014 -1.213 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.107 -7.843 0.802 1.00 99.99 C ATOM 0 H VAL A 16 2.374 -5.191 0.619 1.00 99.99 H new ATOM 0 HA VAL A 16 5.102 -6.007 0.679 1.00 99.99 H new ATOM 0 HB VAL A 16 2.776 -6.766 -1.064 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.976 -8.920 -1.473 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.858 -7.518 -2.124 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.387 -8.275 -0.602 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.626 -8.766 0.480 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.951 -8.080 1.450 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.390 -7.232 1.350 1.00 99.99 H new ATOM 138 N ALA A 17 4.181 -4.197 -1.903 1.00 99.99 N ATOM 139 CA ALA A 17 4.644 -3.502 -3.117 1.00 99.99 C ATOM 140 C ALA A 17 5.858 -2.571 -2.911 1.00 99.99 C ATOM 141 O ALA A 17 6.729 -2.594 -3.781 1.00 99.99 O ATOM 142 CB ALA A 17 3.472 -2.806 -3.822 1.00 99.99 C ATOM 0 H ALA A 17 3.216 -3.983 -1.650 1.00 99.99 H new ATOM 0 HA ALA A 17 5.031 -4.278 -3.778 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.835 -2.299 -4.716 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.725 -3.548 -4.104 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.023 -2.077 -3.148 1.00 99.99 H new ATOM 144 N PRO A 18 5.963 -1.786 -1.822 1.00 99.99 N ATOM 145 CA PRO A 18 7.234 -1.118 -1.471 1.00 99.99 C ATOM 146 C PRO A 18 8.209 -2.026 -0.701 1.00 99.99 C ATOM 147 O PRO A 18 9.399 -2.045 -1.016 1.00 99.99 O ATOM 148 CB PRO A 18 6.829 0.118 -0.667 1.00 99.99 C ATOM 149 CG PRO A 18 5.524 -0.305 0.005 1.00 99.99 C ATOM 150 CD PRO A 18 4.856 -1.180 -1.055 1.00 99.99 C ATOM 0 HA PRO A 18 7.793 -0.852 -2.368 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.589 0.387 0.066 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.686 0.986 -1.310 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.706 -0.857 0.927 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.907 0.555 0.265 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.232 -1.946 -0.595 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.209 -0.588 -1.702 1.00 99.99 H new ATOM 151 N ALA A 19 7.676 -2.783 0.262 1.00 99.99 N ATOM 152 CA ALA A 19 8.458 -3.681 1.126 1.00 99.99 C ATOM 153 C ALA A 19 7.909 -5.110 1.021 1.00 99.99 C ATOM 154 O ALA A 19 8.494 -5.863 0.214 1.00 99.99 O ATOM 155 CB ALA A 19 8.438 -3.150 2.566 1.00 99.99 C ATOM 0 H ALA A 19 6.677 -2.792 0.469 1.00 99.99 H new ATOM 0 HA ALA A 19 9.498 -3.710 0.801 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.017 -3.815 3.207 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.873 -2.151 2.592 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.409 -3.107 2.924 1.00 99.99 H new TER 157 ALA A 19