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+ 143:sc= -0.322 (180deg=-1.45) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.404 F(o=-1.5,f=0.082) USER MOD Single : A 1 ASP N :NH3+ -138:sc= 0.0798 (180deg=-0.0937) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.432 8.522 -0.578 1.00 99.99 N ATOM 2 CA ASP A 1 2.759 7.954 0.742 1.00 99.99 C ATOM 3 C ASP A 1 3.686 6.732 0.600 1.00 99.99 C ATOM 4 O ASP A 1 4.349 6.576 -0.427 1.00 99.99 O ATOM 5 CB ASP A 1 1.442 7.630 1.467 1.00 99.99 C ATOM 6 CG ASP A 1 0.761 8.901 1.982 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.026 9.525 1.185 1.00 99.99 O ATOM 8 OD2 ASP A 1 1.010 9.235 3.160 1.00 99.99 O ATOM 0 H1 ASP A 1 2.471 9.560 -0.529 1.00 99.99 H new ATOM 0 H2 ASP A 1 3.118 8.183 -1.282 1.00 99.99 H new ATOM 0 H3 ASP A 1 1.475 8.225 -0.856 1.00 99.99 H new ATOM 0 HA ASP A 1 3.314 8.674 1.343 1.00 99.99 H new ATOM 0 HB2 ASP A 1 0.770 7.105 0.788 1.00 99.99 H new ATOM 0 HB3 ASP A 1 1.640 6.958 2.302 1.00 99.99 H new ATOM 12 N ASP A 2 3.750 5.904 1.652 1.00 99.99 N ATOM 13 CA ASP A 2 4.588 4.688 1.696 1.00 99.99 C ATOM 14 C ASP A 2 4.283 3.725 0.537 1.00 99.99 C ATOM 15 O ASP A 2 5.200 3.131 -0.029 1.00 99.99 O ATOM 16 CB ASP A 2 4.461 3.985 3.057 1.00 99.99 C ATOM 17 CG ASP A 2 3.044 3.506 3.398 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.300 4.309 4.001 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.746 2.340 3.062 1.00 99.99 O ATOM 0 H ASP A 2 3.217 6.058 2.508 1.00 99.99 H new ATOM 0 HA ASP A 2 5.623 5.006 1.572 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.134 3.128 3.073 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.797 4.668 3.837 1.00 99.99 H new ATOM 21 N GLU A 3 2.994 3.615 0.207 1.00 99.99 N ATOM 22 CA GLU A 3 2.527 2.914 -0.995 1.00 99.99 C ATOM 23 C GLU A 3 1.624 3.908 -1.739 1.00 99.99 C ATOM 24 O GLU A 3 0.436 4.059 -1.451 1.00 99.99 O ATOM 25 CB GLU A 3 1.818 1.622 -0.580 1.00 99.99 C ATOM 26 CG GLU A 3 1.723 0.626 -1.740 1.00 99.99 C ATOM 27 CD GLU A 3 0.722 1.006 -2.832 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.383 1.465 -2.471 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.094 0.823 -4.009 1.00 99.99 O ATOM 0 H GLU A 3 2.240 4.011 0.768 1.00 99.99 H new ATOM 0 HA GLU A 3 3.333 2.605 -1.661 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.356 1.163 0.250 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.816 1.857 -0.220 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.709 0.521 -2.192 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.450 -0.351 -1.340 1.00 99.99 H new ATOM 31 N ALA A 4 2.283 4.613 -2.659 1.00 99.99 N ATOM 32 CA ALA A 4 1.733 5.775 -3.380 1.00 99.99 C ATOM 33 C ALA A 4 0.495 5.497 -4.244 1.00 99.99 C ATOM 34 O ALA A 4 -0.383 6.356 -4.318 1.00 99.99 O ATOM 35 CB ALA A 4 2.840 6.398 -4.235 1.00 99.99 C ATOM 0 H ALA A 4 3.239 4.391 -2.935 1.00 99.99 H new ATOM 0 HA ALA A 4 1.380 6.461 -2.610 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.443 7.259 -4.773 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.660 6.718 -3.592 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.206 5.661 -4.950 1.00 99.99 H new HETATM 37 N SEP A 5 0.416 4.295 -4.828 1.00 99.99 N HETATM 38 CA SEP A 5 -0.687 3.904 -5.730 1.00 99.99 C HETATM 39 CB SEP A 5 -0.428 2.492 -6.270 1.00 99.99 C HETATM 40 C SEP A 5 -2.051 3.988 -5.028 1.00 99.99 C HETATM 41 O SEP A 5 -2.981 4.582 -5.572 1.00 99.99 O HETATM 0 HA SEP A 5 -0.719 4.605 -6.564 1.00 99.99 H new HETATM 0 H SEP A 5 1.187 3.650 -4.656 1.00 99.99 H new HETATM 43 N TPO A 6 -2.125 3.414 -3.825 1.00 99.99 N HETATM 44 CA TPO A 6 -3.315 3.495 -2.968 1.00 99.99 C HETATM 45 CB TPO A 6 -4.232 2.260 -3.121 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.574 0.911 -2.802 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.412 2.456 -2.337 1.00 99.99 O HETATM 48 C TPO A 6 -2.924 3.825 -1.519 1.00 99.99 C HETATM 49 O TPO A 6 -2.428 2.984 -0.770 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.728 0.752 -3.470 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.226 0.911 -1.769 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -4.301 0.110 -2.940 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.476 2.190 -4.181 1.00 99.99 H new HETATM 0 HA TPO A 6 -3.930 4.329 -3.308 1.00 99.99 H new HETATM 51 N TPO A 7 -2.976 5.129 -1.252 1.00 99.99 N HETATM 52 CA TPO A 7 -2.850 5.680 0.111 1.00 99.99 C HETATM 53 CB TPO A 7 -2.388 7.151 0.085 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.324 8.099 -0.676 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.197 7.606 1.428 1.00 99.99 O HETATM 56 C TPO A 7 -4.136 5.469 0.935 1.00 99.99 C HETATM 57 O TPO A 7 -4.078 5.371 2.161 1.00 99.99 O HETATM 0 HG23 TPO A 7 -3.406 7.775 -1.713 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.311 8.085 -0.213 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -2.922 9.112 -0.643 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.450 7.173 -0.470 1.00 99.99 H new HETATM 0 HA TPO A 7 -2.068 5.120 0.624 1.00 99.99 H new HETATM 0 H TPO A 7 -2.765 5.714 -2.060 1.00 99.99 H new ATOM 59 N VAL A 8 -5.271 5.407 0.234 1.00 99.99 N ATOM 60 CA VAL A 8 -6.605 5.156 0.817 1.00 99.99 C ATOM 61 C VAL A 8 -6.636 3.759 1.466 1.00 99.99 C ATOM 62 O VAL A 8 -7.136 3.616 2.582 1.00 99.99 O ATOM 63 CB VAL A 8 -7.697 5.298 -0.268 1.00 99.99 C ATOM 64 CG1 VAL A 8 -9.110 5.092 0.292 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.650 6.670 -0.954 1.00 99.99 C ATOM 0 H VAL A 8 -5.296 5.532 -0.778 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.807 5.896 1.592 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.481 4.515 -0.995 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.839 5.202 -0.511 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.190 4.093 0.720 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.307 5.834 1.065 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.434 6.726 -1.709 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.804 7.453 -0.212 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.679 6.806 -1.429 1.00 99.99 H new HETATM 67 N SEP A 9 -6.015 2.789 0.791 1.00 99.99 N HETATM 68 CA SEP A 9 -5.997 1.387 1.236 1.00 99.99 C HETATM 69 CB SEP A 9 -6.607 0.473 0.166 1.00 99.99 C HETATM 70 C SEP A 9 -4.571 0.941 1.563 1.00 99.99 C HETATM 71 O SEP A 9 -3.697 0.891 0.697 1.00 99.99 O HETATM 0 HA SEP A 9 -6.599 1.312 2.142 1.00 99.99 H new ATOM 73 N LYS A 10 -4.361 0.759 2.866 1.00 99.99 N ATOM 74 CA LYS A 10 -3.131 0.157 3.406 1.00 99.99 C ATOM 75 C LYS A 10 -3.467 -1.243 3.924 1.00 99.99 C ATOM 76 O LYS A 10 -3.950 -1.434 5.040 1.00 99.99 O ATOM 77 CB LYS A 10 -2.510 1.023 4.512 1.00 99.99 C ATOM 78 CG LYS A 10 -1.424 1.980 4.007 1.00 99.99 C ATOM 79 CD LYS A 10 -1.965 3.131 3.155 1.00 99.99 C ATOM 80 CE LYS A 10 -0.844 4.043 2.650 1.00 99.99 C ATOM 81 NZ LYS A 10 -0.003 3.374 1.647 1.00 99.99 N ATOM 0 H LYS A 10 -5.037 1.023 3.583 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.386 0.091 2.614 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.298 1.603 4.993 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -2.082 0.372 5.274 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -0.890 2.393 4.863 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -0.699 1.416 3.421 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -2.515 2.726 2.305 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -2.672 3.716 3.743 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -1.277 4.945 2.217 1.00 99.99 H new ATOM 0 HE3 LYS A 10 -0.226 4.358 3.491 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 0.280 4.060 0.918 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 0.846 2.988 2.107 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.539 2.600 1.205 1.00 99.99 H new HETATM 86 N TPO A 11 -3.328 -2.178 2.988 1.00 99.99 N HETATM 87 CA TPO A 11 -3.541 -3.619 3.221 1.00 99.99 C HETATM 88 CB TPO A 11 -4.479 -4.219 2.158 1.00 99.99 C HETATM 89 CG2 TPO A 11 -5.919 -3.723 2.327 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.992 -3.966 0.835 1.00 99.99 O HETATM 91 C TPO A 11 -2.184 -4.334 3.208 1.00 99.99 C HETATM 92 O TPO A 11 -1.158 -3.725 2.903 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.289 -4.009 3.311 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -5.943 -2.637 2.232 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.550 -4.169 1.558 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.491 -5.299 2.307 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.017 -3.756 4.192 1.00 99.99 H new ATOM 94 N GLU A 12 -2.199 -5.619 3.569 1.00 99.99 N ATOM 95 CA GLU A 12 -0.983 -6.452 3.579 1.00 99.99 C ATOM 96 C GLU A 12 -0.324 -6.490 2.190 1.00 99.99 C ATOM 97 O GLU A 12 0.856 -6.160 2.085 1.00 99.99 O ATOM 98 CB GLU A 12 -1.317 -7.861 4.095 1.00 99.99 C ATOM 99 CG GLU A 12 -0.104 -8.802 4.188 1.00 99.99 C ATOM 100 CD GLU A 12 1.016 -8.247 5.074 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.955 -8.501 6.296 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.918 -7.592 4.505 1.00 99.99 O ATOM 0 H GLU A 12 -3.043 -6.112 3.861 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.257 -6.007 4.259 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.773 -7.776 5.081 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.061 -8.310 3.437 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.428 -9.766 4.582 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.287 -8.982 3.187 1.00 99.99 H new HETATM 104 N TPO A 13 -1.143 -6.715 1.159 1.00 99.99 N HETATM 105 CA TPO A 13 -0.705 -6.747 -0.252 1.00 99.99 C HETATM 106 CB TPO A 13 -1.835 -7.223 -1.182 1.00 99.99 C HETATM 107 CG2 TPO A 13 -2.097 -8.724 -1.020 1.00 99.99 C HETATM 108 OG1 TPO A 13 -3.027 -6.454 -0.983 1.00 99.99 O HETATM 109 C TPO A 13 -0.155 -5.398 -0.738 1.00 99.99 C HETATM 110 O TPO A 13 0.829 -5.372 -1.479 1.00 99.99 O HETATM 0 HG23 TPO A 13 -1.192 -9.280 -1.264 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.385 -8.934 0.010 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.901 -9.028 -1.691 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.510 -7.061 -2.210 1.00 99.99 H new HETATM 0 HA TPO A 13 0.113 -7.466 -0.293 1.00 99.99 H new HETATM 0 H TPO A 13 -2.094 -6.990 1.404 1.00 99.99 H new HETATM 112 N SEP A 14 -0.774 -4.311 -0.264 1.00 99.99 N HETATM 113 CA SEP A 14 -0.353 -2.930 -0.558 1.00 99.99 C HETATM 114 CB SEP A 14 -1.359 -1.958 0.073 1.00 99.99 C HETATM 115 C SEP A 14 1.068 -2.679 -0.030 1.00 99.99 C HETATM 116 O SEP A 14 1.939 -2.303 -0.810 1.00 99.99 O HETATM 0 HA SEP A 14 -0.334 -2.771 -1.636 1.00 99.99 H new HETATM 0 H SEP A 14 -1.618 -4.481 0.282 1.00 99.99 H new ATOM 118 N GLN A 15 1.308 -3.079 1.220 1.00 99.99 N ATOM 119 CA GLN A 15 2.597 -2.901 1.915 1.00 99.99 C ATOM 120 C GLN A 15 3.736 -3.765 1.351 1.00 99.99 C ATOM 121 O GLN A 15 4.906 -3.431 1.542 1.00 99.99 O ATOM 122 CB GLN A 15 2.443 -3.137 3.425 1.00 99.99 C ATOM 123 CG GLN A 15 1.393 -2.238 4.099 1.00 99.99 C ATOM 124 CD GLN A 15 1.580 -0.742 3.823 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.867 -0.265 2.803 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.337 -0.060 4.510 1.00 99.99 N flip ATOM 0 H GLN A 15 0.604 -3.544 1.793 1.00 99.99 H new ATOM 0 HA GLN A 15 2.885 -1.865 1.736 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.174 -4.180 3.593 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.407 -2.975 3.907 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.402 -2.538 3.759 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.425 -2.405 5.176 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.854 -0.488 5.278 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.448 0.935 4.313 1.00 99.99 H new ATOM 130 N VAL A 16 3.375 -4.874 0.698 1.00 99.99 N ATOM 131 CA VAL A 16 4.322 -5.771 0.002 1.00 99.99 C ATOM 132 C VAL A 16 4.989 -5.050 -1.188 1.00 99.99 C ATOM 133 O VAL A 16 6.185 -5.235 -1.413 1.00 99.99 O ATOM 134 CB VAL A 16 3.615 -7.082 -0.409 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.501 -8.021 -1.239 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.169 -7.868 0.827 1.00 99.99 C ATOM 0 H VAL A 16 2.405 -5.184 0.633 1.00 99.99 H new ATOM 0 HA VAL A 16 5.126 -6.043 0.686 1.00 99.99 H new ATOM 0 HB VAL A 16 2.767 -6.766 -1.016 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.940 -8.921 -1.492 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.809 -7.516 -2.154 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.384 -8.294 -0.661 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.674 -8.787 0.514 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.039 -8.114 1.436 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.476 -7.263 1.412 1.00 99.99 H new ATOM 138 N ALA A 17 4.226 -4.193 -1.875 1.00 99.99 N ATOM 139 CA ALA A 17 4.698 -3.468 -3.070 1.00 99.99 C ATOM 140 C ALA A 17 5.919 -2.551 -2.831 1.00 99.99 C ATOM 141 O ALA A 17 6.806 -2.581 -3.683 1.00 99.99 O ATOM 142 CB ALA A 17 3.538 -2.738 -3.757 1.00 99.99 C ATOM 0 H ALA A 17 3.261 -3.979 -1.621 1.00 99.99 H new ATOM 0 HA ALA A 17 5.076 -4.230 -3.751 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.909 -2.210 -4.635 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.782 -3.462 -4.061 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.097 -2.022 -3.063 1.00 99.99 H new ATOM 144 N PRO A 18 6.016 -1.775 -1.734 1.00 99.99 N ATOM 145 CA PRO A 18 7.281 -1.104 -1.374 1.00 99.99 C ATOM 146 C PRO A 18 8.267 -2.021 -0.627 1.00 99.99 C ATOM 147 O PRO A 18 9.456 -2.019 -0.943 1.00 99.99 O ATOM 148 CB PRO A 18 6.868 0.117 -0.546 1.00 99.99 C ATOM 149 CG PRO A 18 5.565 -0.322 0.119 1.00 99.99 C ATOM 150 CD PRO A 18 4.906 -1.199 -0.945 1.00 99.99 C ATOM 0 HA PRO A 18 7.836 -0.815 -2.267 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.627 0.376 0.192 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.721 0.996 -1.174 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.750 -0.876 1.039 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.940 0.531 0.381 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.303 -1.983 -0.487 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.239 -0.613 -1.577 1.00 99.99 H new ATOM 151 N ALA A 19 7.740 -2.812 0.310 1.00 99.99 N ATOM 152 CA ALA A 19 8.530 -3.733 1.142 1.00 99.99 C ATOM 153 C ALA A 19 7.980 -5.159 1.000 1.00 99.99 C ATOM 154 O ALA A 19 8.564 -5.892 0.172 1.00 99.99 O ATOM 155 CB ALA A 19 8.521 -3.245 2.596 1.00 99.99 C ATOM 0 H ALA A 19 6.742 -2.834 0.518 1.00 99.99 H new ATOM 0 HA ALA A 19 9.567 -3.750 0.808 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.106 -3.927 3.212 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.955 -2.247 2.647 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.495 -3.214 2.963 1.00 99.99 H new TER 157 ALA A 19