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 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 1 ASP N :NH3+ -117:sc= -1.24 (180deg=-1.4) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -169:sc= -1.7 (180deg=-2.18!) USER MOD Single : A 15 GLN :FLIP amide:sc=-0.00843 F(o=-1.7!,f=-0.0084) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.085 6.941 3.945 1.00 99.99 N ATOM 2 CA ASP A 1 2.228 7.801 3.596 1.00 99.99 C ATOM 3 C ASP A 1 3.532 6.997 3.483 1.00 99.99 C ATOM 4 O ASP A 1 4.321 7.241 2.570 1.00 99.99 O ATOM 5 CB ASP A 1 2.388 8.910 4.647 1.00 99.99 C ATOM 6 CG ASP A 1 1.183 9.858 4.724 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.658 10.226 3.651 1.00 99.99 O ATOM 8 OD2 ASP A 1 0.839 10.228 5.868 1.00 99.99 O ATOM 0 H1 ASP A 1 0.390 6.957 3.172 1.00 99.99 H new ATOM 0 H2 ASP A 1 1.416 5.966 4.092 1.00 99.99 H new ATOM 0 H3 ASP A 1 0.641 7.291 4.818 1.00 99.99 H new ATOM 0 HA ASP A 1 2.025 8.244 2.621 1.00 99.99 H new ATOM 0 HB2 ASP A 1 2.544 8.454 5.624 1.00 99.99 H new ATOM 0 HB3 ASP A 1 3.282 9.490 4.419 1.00 99.99 H new ATOM 12 N ASP A 2 3.707 6.034 4.393 1.00 99.99 N ATOM 13 CA ASP A 2 4.880 5.136 4.451 1.00 99.99 C ATOM 14 C ASP A 2 5.036 4.241 3.210 1.00 99.99 C ATOM 15 O ASP A 2 6.156 3.911 2.820 1.00 99.99 O ATOM 16 CB ASP A 2 4.822 4.276 5.724 1.00 99.99 C ATOM 17 CG ASP A 2 3.588 3.365 5.816 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.689 2.218 5.331 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.575 3.836 6.376 1.00 99.99 O ATOM 0 H ASP A 2 3.026 5.847 5.129 1.00 99.99 H new ATOM 0 HA ASP A 2 5.760 5.780 4.473 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.719 3.659 5.773 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.840 4.933 6.593 1.00 99.99 H new ATOM 21 N GLU A 3 3.897 3.902 2.607 1.00 99.99 N ATOM 22 CA GLU A 3 3.801 2.974 1.471 1.00 99.99 C ATOM 23 C GLU A 3 3.280 3.740 0.244 1.00 99.99 C ATOM 24 O GLU A 3 2.478 4.667 0.368 1.00 99.99 O ATOM 25 CB GLU A 3 2.889 1.838 1.957 1.00 99.99 C ATOM 26 CG GLU A 3 2.608 0.710 0.963 1.00 99.99 C ATOM 27 CD GLU A 3 1.544 1.056 -0.081 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.571 1.753 0.284 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.726 0.593 -1.226 1.00 99.99 O ATOM 0 H GLU A 3 2.992 4.271 2.899 1.00 99.99 H new ATOM 0 HA GLU A 3 4.752 2.547 1.152 1.00 99.99 H new ATOM 0 HB2 GLU A 3 3.336 1.401 2.850 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.935 2.272 2.258 1.00 99.99 H new ATOM 0 HG2 GLU A 3 3.535 0.450 0.451 1.00 99.99 H new ATOM 0 HG3 GLU A 3 2.289 -0.175 1.513 1.00 99.99 H new ATOM 31 N ALA A 4 3.741 3.284 -0.925 1.00 99.99 N ATOM 32 CA ALA A 4 3.538 3.939 -2.232 1.00 99.99 C ATOM 33 C ALA A 4 2.074 4.289 -2.542 1.00 99.99 C ATOM 34 O ALA A 4 1.770 5.458 -2.780 1.00 99.99 O ATOM 35 CB ALA A 4 4.135 3.056 -3.334 1.00 99.99 C ATOM 0 H ALA A 4 4.283 2.423 -0.996 1.00 99.99 H new ATOM 0 HA ALA A 4 4.054 4.898 -2.190 1.00 99.99 H new ATOM 0 HB1 ALA A 4 3.988 3.534 -4.303 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.201 2.920 -3.154 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.640 2.085 -3.330 1.00 99.99 H new HETATM 37 N SEP A 5 1.194 3.285 -2.476 1.00 99.99 N HETATM 38 CA SEP A 5 -0.265 3.455 -2.620 1.00 99.99 C HETATM 39 CB SEP A 5 -0.963 2.090 -2.627 1.00 99.99 C HETATM 40 C SEP A 5 -0.813 4.306 -1.465 1.00 99.99 C HETATM 41 O SEP A 5 -0.205 4.385 -0.396 1.00 99.99 O HETATM 0 HA SEP A 5 -0.462 3.960 -3.566 1.00 99.99 H new HETATM 0 H SEP A 5 1.593 2.350 -2.399 1.00 99.99 H new HETATM 43 N TPO A 6 -1.975 4.912 -1.712 1.00 99.99 N HETATM 44 CA TPO A 6 -2.648 5.833 -0.771 1.00 99.99 C HETATM 45 CB TPO A 6 -3.985 6.319 -1.371 1.00 99.99 C HETATM 46 CG2 TPO A 6 -5.001 5.200 -1.639 1.00 99.99 C HETATM 47 OG1 TPO A 6 -4.563 7.323 -0.531 1.00 99.99 O HETATM 48 C TPO A 6 -2.820 5.221 0.630 1.00 99.99 C HETATM 49 O TPO A 6 -2.971 4.008 0.785 1.00 99.99 O HETATM 0 HG23 TPO A 6 -4.577 4.485 -2.344 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -5.237 4.692 -0.704 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -5.911 5.628 -2.060 1.00 99.99 H new HETATM 0 HB TPO A 6 -3.741 6.736 -2.348 1.00 99.99 H new HETATM 0 HA TPO A 6 -2.005 6.702 -0.630 1.00 99.99 H new HETATM 0 H TPO A 6 -2.410 4.690 -2.607 1.00 99.99 H new HETATM 51 N TPO A 7 -2.711 6.103 1.623 1.00 99.99 N HETATM 52 CA TPO A 7 -2.905 5.766 3.047 1.00 99.99 C HETATM 53 CB TPO A 7 -2.490 6.950 3.944 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.313 8.230 3.729 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.529 6.546 5.315 1.00 99.99 O HETATM 56 C TPO A 7 -4.319 5.234 3.345 1.00 99.99 C HETATM 57 O TPO A 7 -4.480 4.370 4.206 1.00 99.99 O HETATM 0 HG23 TPO A 7 -3.206 8.562 2.696 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.363 8.027 3.938 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -2.954 9.010 4.400 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.473 7.216 3.654 1.00 99.99 H new HETATM 0 HA TPO A 7 -2.243 4.935 3.289 1.00 99.99 H new HETATM 0 H TPO A 7 -2.347 7.019 1.361 1.00 99.99 H new ATOM 59 N VAL A 8 -5.290 5.702 2.552 1.00 99.99 N ATOM 60 CA VAL A 8 -6.708 5.289 2.617 1.00 99.99 C ATOM 61 C VAL A 8 -6.824 3.781 2.321 1.00 99.99 C ATOM 62 O VAL A 8 -7.486 3.064 3.071 1.00 99.99 O ATOM 63 CB VAL A 8 -7.554 6.123 1.628 1.00 99.99 C ATOM 64 CG1 VAL A 8 -9.044 5.767 1.690 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.410 7.631 1.876 1.00 99.99 C ATOM 0 H VAL A 8 -5.113 6.397 1.827 1.00 99.99 H new ATOM 0 HA VAL A 8 -7.093 5.472 3.620 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.166 5.876 0.640 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.595 6.380 0.977 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.177 4.714 1.442 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.421 5.953 2.696 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.022 8.178 1.158 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.740 7.866 2.888 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.366 7.921 1.758 1.00 99.99 H new HETATM 67 N SEP A 9 -6.108 3.327 1.288 1.00 99.99 N HETATM 68 CA SEP A 9 -6.096 1.911 0.889 1.00 99.99 C HETATM 69 CB SEP A 9 -6.510 1.764 -0.581 1.00 99.99 C HETATM 70 C SEP A 9 -4.709 1.314 1.154 1.00 99.99 C HETATM 71 O SEP A 9 -3.800 1.361 0.323 1.00 99.99 O HETATM 0 HA SEP A 9 -6.822 1.358 1.485 1.00 99.99 H new ATOM 73 N LYS A 10 -4.572 0.872 2.403 1.00 99.99 N ATOM 74 CA LYS A 10 -3.368 0.195 2.906 1.00 99.99 C ATOM 75 C LYS A 10 -3.732 -1.181 3.467 1.00 99.99 C ATOM 76 O LYS A 10 -4.274 -1.314 4.566 1.00 99.99 O ATOM 77 CB LYS A 10 -2.655 1.056 3.953 1.00 99.99 C ATOM 78 CG LYS A 10 -1.660 2.014 3.297 1.00 99.99 C ATOM 79 CD LYS A 10 -0.953 2.857 4.361 1.00 99.99 C ATOM 80 CE LYS A 10 0.309 3.541 3.825 1.00 99.99 C ATOM 81 NZ LYS A 10 0.052 4.435 2.687 1.00 99.99 N ATOM 0 H LYS A 10 -5.302 0.973 3.108 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.675 0.051 2.077 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.391 1.625 4.522 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -2.132 0.413 4.661 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -0.925 1.449 2.724 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -2.181 2.665 2.595 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.641 3.614 4.736 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -0.687 2.222 5.206 1.00 99.99 H new ATOM 0 HE2 LYS A 10 0.772 4.113 4.629 1.00 99.99 H new ATOM 0 HE3 LYS A 10 1.026 2.778 3.523 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 0.956 4.718 2.257 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.528 3.939 1.980 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.454 5.281 3.018 1.00 99.99 H new HETATM 86 N TPO A 11 -3.516 -2.170 2.603 1.00 99.99 N HETATM 87 CA TPO A 11 -3.723 -3.598 2.916 1.00 99.99 C HETATM 88 CB TPO A 11 -4.592 -4.276 1.840 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.046 -3.798 1.899 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.031 -4.094 0.535 1.00 99.99 O HETATM 91 C TPO A 11 -2.361 -4.300 3.033 1.00 99.99 C HETATM 92 O TPO A 11 -1.315 -3.671 2.869 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.467 -4.033 2.877 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.082 -2.721 1.738 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.626 -4.300 1.124 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.600 -5.345 2.052 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.250 -3.678 3.867 1.00 99.99 H new ATOM 94 N GLU A 12 -2.402 -5.599 3.338 1.00 99.99 N ATOM 95 CA GLU A 12 -1.192 -6.435 3.448 1.00 99.99 C ATOM 96 C GLU A 12 -0.408 -6.449 2.126 1.00 99.99 C ATOM 97 O GLU A 12 0.774 -6.116 2.128 1.00 99.99 O ATOM 98 CB GLU A 12 -1.581 -7.851 3.900 1.00 99.99 C ATOM 99 CG GLU A 12 -0.395 -8.815 4.064 1.00 99.99 C ATOM 100 CD GLU A 12 0.659 -8.306 5.053 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.496 -8.598 6.258 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.611 -7.649 4.579 1.00 99.99 O ATOM 0 H GLU A 12 -3.269 -6.105 3.516 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.530 -6.007 4.201 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.112 -7.783 4.850 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.278 -8.272 3.175 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.765 -9.783 4.402 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.073 -8.974 3.093 1.00 99.99 H new HETATM 104 N TPO A 13 -1.124 -6.698 1.025 1.00 99.99 N HETATM 105 CA TPO A 13 -0.562 -6.716 -0.342 1.00 99.99 C HETATM 106 CB TPO A 13 -1.588 -7.228 -1.365 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.814 -8.737 -1.224 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.820 -6.501 -1.273 1.00 99.99 O HETATM 109 C TPO A 13 -0.015 -5.350 -0.783 1.00 99.99 C HETATM 110 O TPO A 13 0.986 -5.294 -1.499 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.873 -9.263 -1.386 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.185 -8.957 -0.223 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.545 -9.066 -1.962 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.177 -7.053 -2.360 1.00 99.99 H new HETATM 0 HA TPO A 13 0.280 -7.408 -0.308 1.00 99.99 H new HETATM 0 H TPO A 13 -2.084 -7.004 1.186 1.00 99.99 H new HETATM 112 N SEP A 14 -0.676 -4.283 -0.325 1.00 99.99 N HETATM 113 CA SEP A 14 -0.274 -2.890 -0.588 1.00 99.99 C HETATM 114 CB SEP A 14 -1.351 -1.957 -0.020 1.00 99.99 C HETATM 115 C SEP A 14 1.103 -2.596 0.029 1.00 99.99 C HETATM 116 O SEP A 14 1.976 -2.083 -0.667 1.00 99.99 O HETATM 0 HA SEP A 14 -0.185 -2.725 -1.662 1.00 99.99 H new HETATM 0 H SEP A 14 -1.550 -4.478 0.164 1.00 99.99 H new ATOM 118 N GLN A 15 1.305 -3.054 1.269 1.00 99.99 N ATOM 119 CA GLN A 15 2.578 -2.908 2.004 1.00 99.99 C ATOM 120 C GLN A 15 3.720 -3.719 1.371 1.00 99.99 C ATOM 121 O GLN A 15 4.877 -3.311 1.454 1.00 99.99 O ATOM 122 CB GLN A 15 2.435 -3.316 3.478 1.00 99.99 C ATOM 123 CG GLN A 15 1.337 -2.579 4.263 1.00 99.99 C ATOM 124 CD GLN A 15 1.382 -1.054 4.129 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.502 -0.552 3.268 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.189 -0.375 4.763 1.00 99.99 N flip ATOM 0 H GLN A 15 0.585 -3.543 1.801 1.00 99.99 H new ATOM 0 HA GLN A 15 2.830 -1.849 1.944 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.234 -4.386 3.523 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.389 -3.149 3.978 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.364 -2.933 3.923 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.422 -2.842 5.317 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.838 -0.825 5.409 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.209 0.638 4.643 1.00 99.99 H new ATOM 130 N VAL A 16 3.363 -4.855 0.764 1.00 99.99 N ATOM 131 CA VAL A 16 4.294 -5.757 0.058 1.00 99.99 C ATOM 132 C VAL A 16 4.899 -5.082 -1.189 1.00 99.99 C ATOM 133 O VAL A 16 6.075 -5.300 -1.480 1.00 99.99 O ATOM 134 CB VAL A 16 3.592 -7.098 -0.266 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.462 -8.063 -1.083 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.196 -7.829 1.021 1.00 99.99 C ATOM 0 H VAL A 16 2.398 -5.185 0.746 1.00 99.99 H new ATOM 0 HA VAL A 16 5.135 -5.979 0.715 1.00 99.99 H new ATOM 0 HB VAL A 16 2.719 -6.824 -0.858 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.907 -8.981 -1.273 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.729 -7.598 -2.032 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.369 -8.296 -0.525 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.704 -8.769 0.769 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.088 -8.034 1.613 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.513 -7.206 1.598 1.00 99.99 H new ATOM 138 N ALA A 17 4.120 -4.212 -1.842 1.00 99.99 N ATOM 139 CA ALA A 17 4.524 -3.544 -3.093 1.00 99.99 C ATOM 140 C ALA A 17 5.827 -2.724 -2.993 1.00 99.99 C ATOM 141 O ALA A 17 6.597 -2.781 -3.954 1.00 99.99 O ATOM 142 CB ALA A 17 3.357 -2.734 -3.674 1.00 99.99 C ATOM 0 H ALA A 17 3.189 -3.948 -1.520 1.00 99.99 H new ATOM 0 HA ALA A 17 4.773 -4.340 -3.795 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.675 -2.249 -4.597 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.520 -3.400 -3.884 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.046 -1.977 -2.954 1.00 99.99 H new ATOM 144 N PRO A 18 6.106 -1.992 -1.899 1.00 99.99 N ATOM 145 CA PRO A 18 7.472 -1.495 -1.645 1.00 99.99 C ATOM 146 C PRO A 18 8.345 -2.479 -0.844 1.00 99.99 C ATOM 147 O PRO A 18 9.497 -2.705 -1.214 1.00 99.99 O ATOM 148 CB PRO A 18 7.284 -0.156 -0.927 1.00 99.99 C ATOM 149 CG PRO A 18 5.977 -0.347 -0.162 1.00 99.99 C ATOM 150 CD PRO A 18 5.135 -1.215 -1.100 1.00 99.99 C ATOM 0 HA PRO A 18 8.022 -1.379 -2.579 1.00 99.99 H new ATOM 0 HB2 PRO A 18 8.115 0.060 -0.256 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.220 0.673 -1.632 1.00 99.99 H new ATOM 0 HG2 PRO A 18 6.142 -0.837 0.798 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.491 0.606 0.046 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.474 -1.874 -0.537 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.502 -0.601 -1.741 1.00 99.99 H new ATOM 151 N ALA A 19 7.768 -3.071 0.207 1.00 99.99 N ATOM 152 CA ALA A 19 8.463 -4.015 1.096 1.00 99.99 C ATOM 153 C ALA A 19 7.683 -5.335 1.180 1.00 99.99 C ATOM 154 O ALA A 19 8.041 -6.234 0.390 1.00 99.99 O ATOM 155 CB ALA A 19 8.669 -3.365 2.471 1.00 99.99 C ATOM 0 H ALA A 19 6.796 -2.908 0.469 1.00 99.99 H new ATOM 0 HA ALA A 19 9.447 -4.254 0.693 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.184 -4.064 3.130 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.269 -2.462 2.360 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.701 -3.107 2.900 1.00 99.99 H new TER 157 ALA A 19