USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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+ -173:sc=-0.00472 (180deg=-0.0559) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -168:sc= -1.49 (180deg=-1.65) USER MOD Single : A 15 GLN : amide:sc= -3.3! K(o=-3.3!,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.017 6.752 1.654 1.00 99.99 N ATOM 2 CA ASP A 1 2.247 7.350 1.114 1.00 99.99 C ATOM 3 C ASP A 1 3.322 6.304 0.791 1.00 99.99 C ATOM 4 O ASP A 1 4.021 6.444 -0.215 1.00 99.99 O ATOM 5 CB ASP A 1 2.789 8.446 2.048 1.00 99.99 C ATOM 6 CG ASP A 1 3.164 7.957 3.450 1.00 99.99 C ATOM 7 OD1 ASP A 1 2.270 7.982 4.322 1.00 99.99 O ATOM 8 OD2 ASP A 1 4.349 7.588 3.625 1.00 99.99 O ATOM 0 H1 ASP A 1 0.285 7.485 1.743 1.00 99.99 H new ATOM 0 H2 ASP A 1 0.683 6.005 1.012 1.00 99.99 H new ATOM 0 H3 ASP A 1 1.212 6.342 2.590 1.00 99.99 H new ATOM 0 HA ASP A 1 1.978 7.817 0.166 1.00 99.99 H new ATOM 0 HB2 ASP A 1 3.668 8.897 1.587 1.00 99.99 H new ATOM 0 HB3 ASP A 1 2.039 9.231 2.139 1.00 99.99 H new ATOM 12 N ASP A 2 3.411 5.267 1.631 1.00 99.99 N ATOM 13 CA ASP A 2 4.372 4.157 1.467 1.00 99.99 C ATOM 14 C ASP A 2 4.160 3.402 0.146 1.00 99.99 C ATOM 15 O ASP A 2 5.128 3.001 -0.497 1.00 99.99 O ATOM 16 CB ASP A 2 4.330 3.199 2.669 1.00 99.99 C ATOM 17 CG ASP A 2 2.983 2.498 2.884 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.811 1.410 2.290 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.167 3.054 3.647 1.00 99.99 O ATOM 0 H ASP A 2 2.815 5.168 2.453 1.00 99.99 H new ATOM 0 HA ASP A 2 5.367 4.600 1.427 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.102 2.441 2.539 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.581 3.758 3.570 1.00 99.99 H new ATOM 21 N GLU A 3 2.889 3.271 -0.238 1.00 99.99 N ATOM 22 CA GLU A 3 2.494 2.723 -1.541 1.00 99.99 C ATOM 23 C GLU A 3 1.728 3.845 -2.254 1.00 99.99 C ATOM 24 O GLU A 3 0.547 4.086 -2.005 1.00 99.99 O ATOM 25 CB GLU A 3 1.631 1.475 -1.332 1.00 99.99 C ATOM 26 CG GLU A 3 1.748 0.482 -2.491 1.00 99.99 C ATOM 27 CD GLU A 3 1.232 1.007 -3.831 1.00 99.99 C ATOM 28 OE1 GLU A 3 2.055 1.590 -4.568 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.038 0.767 -4.104 1.00 99.99 O ATOM 0 H GLU A 3 2.099 3.543 0.348 1.00 99.99 H new ATOM 0 HA GLU A 3 3.348 2.411 -2.143 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.927 0.983 -0.405 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.589 1.773 -1.216 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.794 0.198 -2.605 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.198 -0.423 -2.234 1.00 99.99 H new ATOM 31 N ALA A 4 2.500 4.569 -3.067 1.00 99.99 N ATOM 32 CA ALA A 4 2.058 5.787 -3.769 1.00 99.99 C ATOM 33 C ALA A 4 0.847 5.586 -4.693 1.00 99.99 C ATOM 34 O ALA A 4 -0.007 6.469 -4.766 1.00 99.99 O ATOM 35 CB ALA A 4 3.235 6.363 -4.562 1.00 99.99 C ATOM 0 H ALA A 4 3.471 4.324 -3.263 1.00 99.99 H new ATOM 0 HA ALA A 4 1.723 6.483 -3.000 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.915 7.265 -5.084 1.00 99.99 H new ATOM 0 HB2 ALA A 4 4.048 6.608 -3.879 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.580 5.626 -5.288 1.00 99.99 H new HETATM 37 N SEP A 5 0.767 4.410 -5.327 1.00 99.99 N HETATM 38 CA SEP A 5 -0.338 4.048 -6.235 1.00 99.99 C HETATM 39 CB SEP A 5 -0.035 2.700 -6.903 1.00 99.99 C HETATM 40 C SEP A 5 -1.675 4.032 -5.476 1.00 99.99 C HETATM 41 O SEP A 5 -2.564 4.817 -5.806 1.00 99.99 O HETATM 0 HA SEP A 5 -0.428 4.798 -7.021 1.00 99.99 H new HETATM 0 H SEP A 5 1.570 3.789 -5.228 1.00 99.99 H new HETATM 43 N TPO A 6 -1.769 3.172 -4.460 1.00 99.99 N HETATM 44 CA TPO A 6 -2.956 3.097 -3.593 1.00 99.99 C HETATM 45 CB TPO A 6 -3.828 1.864 -3.905 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.154 0.507 -3.660 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.044 1.963 -3.159 1.00 99.99 O HETATM 48 C TPO A 6 -2.574 3.233 -2.114 1.00 99.99 C HETATM 49 O TPO A 6 -1.794 2.451 -1.566 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.265 0.424 -4.286 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.868 0.427 -2.611 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.849 -0.295 -3.909 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.015 1.883 -4.979 1.00 99.99 H new HETATM 0 HA TPO A 6 -3.592 3.953 -3.818 1.00 99.99 H new HETATM 51 N TPO A 7 -3.085 4.323 -1.549 1.00 99.99 N HETATM 52 CA TPO A 7 -2.954 4.647 -0.118 1.00 99.99 C HETATM 53 CB TPO A 7 -2.230 5.995 0.092 1.00 99.99 C HETATM 54 CG2 TPO A 7 -2.896 7.190 -0.602 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.086 6.241 1.494 1.00 99.99 O HETATM 56 C TPO A 7 -4.314 4.574 0.598 1.00 99.99 C HETATM 57 O TPO A 7 -4.365 4.204 1.772 1.00 99.99 O HETATM 0 HG23 TPO A 7 -2.931 7.013 -1.677 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -3.910 7.313 -0.222 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -2.321 8.094 -0.401 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.254 5.900 -0.384 1.00 99.99 H new HETATM 0 HA TPO A 7 -2.323 3.889 0.346 1.00 99.99 H new ATOM 59 N VAL A 8 -5.384 4.889 -0.139 1.00 99.99 N ATOM 60 CA VAL A 8 -6.785 4.771 0.324 1.00 99.99 C ATOM 61 C VAL A 8 -7.057 3.298 0.681 1.00 99.99 C ATOM 62 O VAL A 8 -7.602 3.014 1.748 1.00 99.99 O ATOM 63 CB VAL A 8 -7.761 5.283 -0.759 1.00 99.99 C ATOM 64 CG1 VAL A 8 -9.222 5.218 -0.296 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.451 6.729 -1.170 1.00 99.99 C ATOM 0 H VAL A 8 -5.307 5.241 -1.093 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.941 5.388 1.209 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.623 4.622 -1.614 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.872 5.588 -1.089 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.484 4.186 -0.063 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.349 5.834 0.594 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.160 7.050 -1.933 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.534 7.380 -0.300 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.438 6.785 -1.569 1.00 99.99 H new HETATM 67 N SEP A 9 -6.593 2.401 -0.193 1.00 99.99 N HETATM 68 CA SEP A 9 -6.563 0.956 0.077 1.00 99.99 C HETATM 69 CB SEP A 9 -6.966 0.152 -1.165 1.00 99.99 C HETATM 70 C SEP A 9 -5.137 0.619 0.522 1.00 99.99 C HETATM 71 O SEP A 9 -4.201 0.553 -0.279 1.00 99.99 O HETATM 0 HA SEP A 9 -7.280 0.692 0.855 1.00 99.99 H new HETATM 0 H SEP A 9 -6.859 2.742 -1.117 1.00 99.99 H new ATOM 73 N LYS A 10 -5.000 0.624 1.846 1.00 99.99 N ATOM 74 CA LYS A 10 -3.728 0.352 2.529 1.00 99.99 C ATOM 75 C LYS A 10 -3.894 -1.000 3.236 1.00 99.99 C ATOM 76 O LYS A 10 -4.359 -1.098 4.372 1.00 99.99 O ATOM 77 CB LYS A 10 -3.459 1.498 3.514 1.00 99.99 C ATOM 78 CG LYS A 10 -2.001 1.580 3.983 1.00 99.99 C ATOM 79 CD LYS A 10 -1.172 2.637 3.239 1.00 99.99 C ATOM 80 CE LYS A 10 -0.816 2.273 1.793 1.00 99.99 C ATOM 81 NZ LYS A 10 -0.012 3.338 1.177 1.00 99.99 N ATOM 0 H LYS A 10 -5.772 0.818 2.484 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.877 0.298 1.850 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.733 2.442 3.043 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -4.105 1.377 4.384 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.984 1.802 5.050 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.531 0.605 3.853 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.725 3.577 3.237 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -0.249 2.811 3.793 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -0.263 1.334 1.774 1.00 99.99 H new ATOM 0 HE3 LYS A 10 -1.728 2.117 1.216 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 0.049 3.178 0.151 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.459 4.259 1.357 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 0.944 3.332 1.586 1.00 99.99 H new HETATM 86 N TPO A 11 -3.593 -2.034 2.453 1.00 99.99 N HETATM 87 CA TPO A 11 -3.742 -3.446 2.852 1.00 99.99 C HETATM 88 CB TPO A 11 -4.599 -4.210 1.825 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.070 -3.786 1.883 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.065 -4.069 0.503 1.00 99.99 O HETATM 91 C TPO A 11 -2.363 -4.105 2.995 1.00 99.99 C HETATM 92 O TPO A 11 -1.339 -3.475 2.741 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.468 -3.988 2.878 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.150 -2.720 1.669 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.640 -4.348 1.143 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.561 -5.267 2.090 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.248 -3.483 3.817 1.00 99.99 H new ATOM 94 N GLU A 12 -2.368 -5.368 3.431 1.00 99.99 N ATOM 95 CA GLU A 12 -1.139 -6.169 3.581 1.00 99.99 C ATOM 96 C GLU A 12 -0.404 -6.326 2.239 1.00 99.99 C ATOM 97 O GLU A 12 0.807 -6.116 2.192 1.00 99.99 O ATOM 98 CB GLU A 12 -1.485 -7.530 4.205 1.00 99.99 C ATOM 99 CG GLU A 12 -0.271 -8.435 4.464 1.00 99.99 C ATOM 100 CD GLU A 12 0.772 -7.787 5.381 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.624 -7.947 6.612 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.694 -7.146 4.830 1.00 99.99 O ATOM 0 H GLU A 12 -3.219 -5.867 3.690 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.455 -5.646 4.250 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.006 -7.362 5.148 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.179 -8.052 3.546 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.610 -9.369 4.911 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.197 -8.688 3.512 1.00 99.99 H new HETATM 104 N TPO A 13 -1.166 -6.597 1.176 1.00 99.99 N HETATM 105 CA TPO A 13 -0.644 -6.715 -0.201 1.00 99.99 C HETATM 106 CB TPO A 13 -1.707 -7.263 -1.168 1.00 99.99 C HETATM 107 CG2 TPO A 13 -2.017 -8.736 -0.890 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.890 -6.456 -1.143 1.00 99.99 O HETATM 109 C TPO A 13 -0.081 -5.386 -0.729 1.00 99.99 C HETATM 110 O TPO A 13 0.912 -5.386 -1.457 1.00 99.99 O HETATM 0 HG23 TPO A 13 -1.109 -9.327 -1.007 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.391 -8.843 0.128 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.772 -9.088 -1.593 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.296 -7.211 -2.176 1.00 99.99 H new HETATM 0 HA TPO A 13 0.179 -7.429 -0.152 1.00 99.99 H new HETATM 0 H TPO A 13 -2.128 -6.867 1.382 1.00 99.99 H new HETATM 112 N SEP A 14 -0.725 -4.284 -0.330 1.00 99.99 N HETATM 113 CA SEP A 14 -0.283 -2.914 -0.646 1.00 99.99 C HETATM 114 CB SEP A 14 -1.353 -1.920 -0.172 1.00 99.99 C HETATM 115 C SEP A 14 1.079 -2.616 0.000 1.00 99.99 C HETATM 116 O SEP A 14 1.934 -2.023 -0.652 1.00 99.99 O HETATM 0 HA SEP A 14 -0.157 -2.813 -1.724 1.00 99.99 H new HETATM 0 H SEP A 14 -1.621 -4.437 0.133 1.00 99.99 H new ATOM 118 N GLN A 15 1.289 -3.114 1.223 1.00 99.99 N ATOM 119 CA GLN A 15 2.558 -2.959 1.963 1.00 99.99 C ATOM 120 C GLN A 15 3.706 -3.778 1.357 1.00 99.99 C ATOM 121 O GLN A 15 4.870 -3.410 1.517 1.00 99.99 O ATOM 122 CB GLN A 15 2.402 -3.320 3.448 1.00 99.99 C ATOM 123 CG GLN A 15 1.299 -2.556 4.197 1.00 99.99 C ATOM 124 CD GLN A 15 1.307 -1.045 3.956 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.060 -0.296 4.580 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.456 -0.630 3.020 1.00 99.99 N ATOM 0 H GLN A 15 0.582 -3.641 1.736 1.00 99.99 H new ATOM 0 HA GLN A 15 2.815 -1.903 1.877 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.198 -4.388 3.526 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.352 -3.139 3.951 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.330 -2.955 3.898 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.405 -2.743 5.266 1.00 99.99 H new ATOM 0 HE21 GLN A 15 -0.141 -1.303 2.539 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.401 0.361 2.784 1.00 99.99 H new ATOM 130 N VAL A 16 3.355 -4.888 0.702 1.00 99.99 N ATOM 131 CA VAL A 16 4.303 -5.773 -0.007 1.00 99.99 C ATOM 132 C VAL A 16 4.948 -5.042 -1.202 1.00 99.99 C ATOM 133 O VAL A 16 6.140 -5.222 -1.448 1.00 99.99 O ATOM 134 CB VAL A 16 3.604 -7.087 -0.425 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.520 -8.035 -1.209 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.092 -7.856 0.797 1.00 99.99 C ATOM 0 H VAL A 16 2.388 -5.209 0.644 1.00 99.99 H new ATOM 0 HA VAL A 16 5.113 -6.040 0.671 1.00 99.99 H new ATOM 0 HB VAL A 16 2.780 -6.776 -1.067 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.969 -8.938 -1.472 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.863 -7.541 -2.118 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.380 -8.301 -0.594 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.605 -8.775 0.471 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.930 -8.101 1.450 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.376 -7.240 1.341 1.00 99.99 H new ATOM 138 N ALA A 17 4.173 -4.181 -1.869 1.00 99.99 N ATOM 139 CA ALA A 17 4.626 -3.455 -3.070 1.00 99.99 C ATOM 140 C ALA A 17 5.851 -2.540 -2.853 1.00 99.99 C ATOM 141 O ALA A 17 6.710 -2.547 -3.736 1.00 99.99 O ATOM 142 CB ALA A 17 3.452 -2.731 -3.740 1.00 99.99 C ATOM 0 H ALA A 17 3.214 -3.965 -1.596 1.00 99.99 H new ATOM 0 HA ALA A 17 4.997 -4.215 -3.758 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.808 -2.202 -4.624 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.695 -3.459 -4.033 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.017 -2.017 -3.040 1.00 99.99 H new ATOM 144 N PRO A 18 5.977 -1.785 -1.746 1.00 99.99 N ATOM 145 CA PRO A 18 7.263 -1.153 -1.387 1.00 99.99 C ATOM 146 C PRO A 18 8.232 -2.112 -0.677 1.00 99.99 C ATOM 147 O PRO A 18 9.400 -2.188 -1.057 1.00 99.99 O ATOM 148 CB PRO A 18 6.894 0.063 -0.532 1.00 99.99 C ATOM 149 CG PRO A 18 5.576 -0.341 0.124 1.00 99.99 C ATOM 150 CD PRO A 18 4.887 -1.173 -0.958 1.00 99.99 C ATOM 0 HA PRO A 18 7.815 -0.857 -2.279 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.662 0.277 0.211 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.780 0.960 -1.140 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.740 -0.919 1.033 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.981 0.529 0.402 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.247 -1.937 -0.516 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.252 -0.549 -1.587 1.00 99.99 H new ATOM 151 N ALA A 19 7.713 -2.860 0.303 1.00 99.99 N ATOM 152 CA ALA A 19 8.495 -3.808 1.110 1.00 99.99 C ATOM 153 C ALA A 19 7.859 -5.203 1.043 1.00 99.99 C ATOM 154 O ALA A 19 8.357 -5.996 0.216 1.00 99.99 O ATOM 155 CB ALA A 19 8.610 -3.287 2.548 1.00 99.99 C ATOM 0 H ALA A 19 6.727 -2.825 0.562 1.00 99.99 H new ATOM 0 HA ALA A 19 9.505 -3.895 0.710 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.190 -3.991 3.145 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.108 -2.317 2.545 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.614 -3.182 2.978 1.00 99.99 H new TER 157 ALA A 19