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 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 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 Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -2.48! (180deg=-3.39!) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.726 F(o=-2.7!,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.498 6.120 4.952 1.00 99.99 N ATOM 2 CA ASP A 1 2.480 6.111 3.480 1.00 99.99 C ATOM 3 C ASP A 1 3.711 5.379 2.933 1.00 99.99 C ATOM 4 O ASP A 1 4.802 5.944 2.830 1.00 99.99 O ATOM 5 CB ASP A 1 2.409 7.542 2.928 1.00 99.99 C ATOM 6 CG ASP A 1 1.037 8.192 3.128 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.824 8.759 4.221 1.00 99.99 O ATOM 8 OD2 ASP A 1 0.251 8.151 2.158 1.00 99.99 O ATOM 0 H1 ASP A 1 1.657 6.620 5.306 1.00 99.99 H new ATOM 0 H2 ASP A 1 2.494 5.142 5.305 1.00 99.99 H new ATOM 0 H3 ASP A 1 3.355 6.605 5.286 1.00 99.99 H new ATOM 0 HA ASP A 1 1.589 5.577 3.151 1.00 99.99 H new ATOM 0 HB2 ASP A 1 3.169 8.152 3.416 1.00 99.99 H new ATOM 0 HB3 ASP A 1 2.647 7.528 1.864 1.00 99.99 H new ATOM 12 N ASP A 2 3.518 4.078 2.724 1.00 99.99 N ATOM 13 CA ASP A 2 4.528 3.236 2.041 1.00 99.99 C ATOM 14 C ASP A 2 4.219 2.998 0.551 1.00 99.99 C ATOM 15 O ASP A 2 5.110 3.087 -0.288 1.00 99.99 O ATOM 16 CB ASP A 2 4.785 1.909 2.780 1.00 99.99 C ATOM 17 CG ASP A 2 3.524 1.066 2.994 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.194 0.291 2.073 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.793 1.420 3.942 1.00 99.99 O ATOM 0 H ASP A 2 2.679 3.575 3.012 1.00 99.99 H new ATOM 0 HA ASP A 2 5.452 3.814 2.076 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.510 1.324 2.215 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.235 2.125 3.749 1.00 99.99 H new ATOM 21 N GLU A 3 2.927 2.849 0.250 1.00 99.99 N ATOM 22 CA GLU A 3 2.446 2.670 -1.127 1.00 99.99 C ATOM 23 C GLU A 3 1.520 3.845 -1.465 1.00 99.99 C ATOM 24 O GLU A 3 0.311 3.817 -1.226 1.00 99.99 O ATOM 25 CB GLU A 3 1.722 1.323 -1.245 1.00 99.99 C ATOM 26 CG GLU A 3 1.921 0.672 -2.619 1.00 99.99 C ATOM 27 CD GLU A 3 1.377 1.500 -3.786 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.197 1.286 -4.126 1.00 99.99 O ATOM 29 OE2 GLU A 3 2.165 2.304 -4.327 1.00 99.99 O ATOM 0 H GLU A 3 2.185 2.849 0.950 1.00 99.99 H new ATOM 0 HA GLU A 3 3.275 2.659 -1.835 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.086 0.649 -0.470 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.657 1.469 -1.066 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.985 0.498 -2.776 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.434 -0.303 -2.621 1.00 99.99 H new ATOM 31 N ALA A 4 2.156 4.869 -2.031 1.00 99.99 N ATOM 32 CA ALA A 4 1.523 6.159 -2.364 1.00 99.99 C ATOM 33 C ALA A 4 0.377 6.055 -3.381 1.00 99.99 C ATOM 34 O ALA A 4 -0.619 6.764 -3.235 1.00 99.99 O ATOM 35 CB ALA A 4 2.593 7.127 -2.875 1.00 99.99 C ATOM 0 H ALA A 4 3.145 4.832 -2.279 1.00 99.99 H new ATOM 0 HA ALA A 4 1.067 6.529 -1.445 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.131 8.083 -3.123 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.346 7.278 -2.102 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.065 6.711 -3.765 1.00 99.99 H new HETATM 37 N SEP A 5 0.507 5.129 -4.338 1.00 99.99 N HETATM 38 CA SEP A 5 -0.488 4.914 -5.409 1.00 99.99 C HETATM 39 CB SEP A 5 0.023 3.837 -6.374 1.00 99.99 C HETATM 40 C SEP A 5 -1.860 4.541 -4.824 1.00 99.99 C HETATM 41 O SEP A 5 -2.853 5.190 -5.153 1.00 99.99 O HETATM 0 HA SEP A 5 -0.621 5.843 -5.963 1.00 99.99 H new HETATM 0 H SEP A 5 1.373 4.591 -4.331 1.00 99.99 H new HETATM 43 N TPO A 6 -1.876 3.534 -3.947 1.00 99.99 N HETATM 44 CA TPO A 6 -3.085 3.163 -3.197 1.00 99.99 C HETATM 45 CB TPO A 6 -3.750 1.888 -3.763 1.00 99.99 C HETATM 46 CG2 TPO A 6 -2.915 0.606 -3.668 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.024 1.719 -3.139 1.00 99.99 O HETATM 48 C TPO A 6 -2.786 3.153 -1.692 1.00 99.99 C HETATM 49 O TPO A 6 -2.249 2.201 -1.122 1.00 99.99 O HETATM 0 HG23 TPO A 6 -1.984 0.736 -4.220 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.690 0.395 -2.623 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.476 -0.226 -4.093 1.00 99.99 H new HETATM 0 HB TPO A 6 -3.853 2.049 -4.836 1.00 99.99 H new HETATM 0 HA TPO A 6 -3.855 3.923 -3.334 1.00 99.99 H new HETATM 51 N TPO A 7 -3.030 4.328 -1.119 1.00 99.99 N HETATM 52 CA TPO A 7 -2.859 4.589 0.322 1.00 99.99 C HETATM 53 CB TPO A 7 -1.954 5.817 0.557 1.00 99.99 C HETATM 54 CG2 TPO A 7 -2.461 7.117 -0.083 1.00 99.99 C HETATM 55 OG1 TPO A 7 -1.746 5.991 1.962 1.00 99.99 O HETATM 56 C TPO A 7 -4.219 4.684 1.037 1.00 99.99 C HETATM 57 O TPO A 7 -4.313 4.362 2.221 1.00 99.99 O HETATM 0 HG23 TPO A 7 -2.539 6.985 -1.162 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -3.441 7.365 0.324 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -1.763 7.926 0.134 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.011 5.606 0.052 1.00 99.99 H new HETATM 0 HA TPO A 7 -2.344 3.740 0.772 1.00 99.99 H new ATOM 59 N VAL A 8 -5.244 5.116 0.294 1.00 99.99 N ATOM 60 CA VAL A 8 -6.652 5.126 0.744 1.00 99.99 C ATOM 61 C VAL A 8 -7.091 3.672 1.006 1.00 99.99 C ATOM 62 O VAL A 8 -7.677 3.383 2.048 1.00 99.99 O ATOM 63 CB VAL A 8 -7.553 5.811 -0.308 1.00 99.99 C ATOM 64 CG1 VAL A 8 -9.018 5.881 0.142 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.080 7.234 -0.627 1.00 99.99 C ATOM 0 H VAL A 8 -5.123 5.475 -0.653 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.748 5.699 1.666 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.479 5.192 -1.202 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.613 6.370 -0.629 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.397 4.872 0.307 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.087 6.450 1.069 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -7.741 7.679 -1.371 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.099 7.836 0.282 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.063 7.200 -1.019 1.00 99.99 H new HETATM 67 N SEP A 9 -6.720 2.784 0.078 1.00 99.99 N HETATM 68 CA SEP A 9 -6.906 1.332 0.222 1.00 99.99 C HETATM 69 CB SEP A 9 -7.613 0.757 -1.014 1.00 99.99 C HETATM 70 C SEP A 9 -5.512 0.725 0.411 1.00 99.99 C HETATM 71 O SEP A 9 -4.771 0.469 -0.540 1.00 99.99 O HETATM 0 HA SEP A 9 -7.538 1.094 1.078 1.00 99.99 H new ATOM 73 N LYS A 10 -5.155 0.612 1.688 1.00 99.99 N ATOM 74 CA LYS A 10 -3.800 0.212 2.090 1.00 99.99 C ATOM 75 C LYS A 10 -3.863 -1.143 2.806 1.00 99.99 C ATOM 76 O LYS A 10 -3.880 -1.246 4.034 1.00 99.99 O ATOM 77 CB LYS A 10 -3.241 1.332 2.972 1.00 99.99 C ATOM 78 CG LYS A 10 -1.758 1.572 2.702 1.00 99.99 C ATOM 79 CD LYS A 10 -1.270 2.759 3.535 1.00 99.99 C ATOM 80 CE LYS A 10 0.200 3.087 3.267 1.00 99.99 C ATOM 81 NZ LYS A 10 0.432 3.558 1.895 1.00 99.99 N ATOM 0 H LYS A 10 -5.786 0.792 2.469 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.136 0.078 1.236 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.798 2.251 2.791 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -3.383 1.075 4.022 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.184 0.680 2.951 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.598 1.769 1.642 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.882 3.633 3.312 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -1.404 2.537 4.594 1.00 99.99 H new ATOM 0 HE2 LYS A 10 0.532 3.850 3.970 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.806 2.200 3.450 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.371 4.002 1.834 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 0.387 2.752 1.239 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.297 4.254 1.639 1.00 99.99 H new HETATM 86 N TPO A 11 -3.948 -2.169 1.961 1.00 99.99 N HETATM 87 CA TPO A 11 -3.996 -3.586 2.369 1.00 99.99 C HETATM 88 CB TPO A 11 -4.650 -4.439 1.266 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.157 -4.181 1.171 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.001 -4.229 0.008 1.00 99.99 O HETATM 91 C TPO A 11 -2.593 -4.119 2.705 1.00 99.99 C HETATM 92 O TPO A 11 -1.605 -3.388 2.626 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.629 -4.428 2.122 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.332 -3.130 0.942 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.583 -4.801 0.382 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.523 -5.487 1.537 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.603 -3.656 3.272 1.00 99.99 H new HETATM 0 H TPO A 11 -4.321 -1.886 1.055 1.00 99.99 H new ATOM 94 N GLU A 12 -2.550 -5.384 3.133 1.00 99.99 N ATOM 95 CA GLU A 12 -1.289 -6.098 3.407 1.00 99.99 C ATOM 96 C GLU A 12 -0.453 -6.272 2.128 1.00 99.99 C ATOM 97 O GLU A 12 0.763 -6.103 2.175 1.00 99.99 O ATOM 98 CB GLU A 12 -1.593 -7.445 4.079 1.00 99.99 C ATOM 99 CG GLU A 12 -0.346 -8.243 4.488 1.00 99.99 C ATOM 100 CD GLU A 12 0.569 -7.473 5.447 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.326 -7.572 6.669 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.490 -6.799 4.935 1.00 99.99 O ATOM 0 H GLU A 12 -3.385 -5.946 3.301 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.687 -5.500 4.092 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.202 -7.266 4.965 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.191 -8.051 3.398 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.656 -9.175 4.960 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.217 -8.511 3.594 1.00 99.99 H new HETATM 104 N TPO A 13 -1.127 -6.570 1.014 1.00 99.99 N HETATM 105 CA TPO A 13 -0.495 -6.669 -0.318 1.00 99.99 C HETATM 106 CB TPO A 13 -1.447 -7.276 -1.363 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.654 -8.775 -1.126 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.693 -6.573 -1.399 1.00 99.99 O HETATM 109 C TPO A 13 0.053 -5.320 -0.810 1.00 99.99 C HETATM 110 O TPO A 13 1.057 -5.290 -1.519 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.695 -9.290 -1.192 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.083 -8.931 -0.136 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.332 -9.173 -1.881 1.00 99.99 H new HETATM 0 HB TPO A 13 -0.979 -7.164 -2.341 1.00 99.99 H new HETATM 0 HA TPO A 13 0.352 -7.344 -0.198 1.00 99.99 H new HETATM 0 H TPO A 13 -2.087 -6.888 1.148 1.00 99.99 H new HETATM 112 N SEP A 14 -0.630 -4.239 -0.420 1.00 99.99 N HETATM 113 CA SEP A 14 -0.195 -2.853 -0.673 1.00 99.99 C HETATM 114 CB SEP A 14 -1.315 -1.895 -0.253 1.00 99.99 C HETATM 115 C SEP A 14 1.115 -2.538 0.070 1.00 99.99 C HETATM 116 O SEP A 14 1.954 -1.821 -0.467 1.00 99.99 O HETATM 0 HA SEP A 14 0.005 -2.727 -1.737 1.00 99.99 H new HETATM 0 H SEP A 14 -1.553 -4.420 -0.024 1.00 99.99 H new ATOM 118 N GLN A 15 1.279 -3.107 1.269 1.00 99.99 N ATOM 119 CA GLN A 15 2.516 -2.988 2.069 1.00 99.99 C ATOM 120 C GLN A 15 3.689 -3.731 1.412 1.00 99.99 C ATOM 121 O GLN A 15 4.828 -3.273 1.486 1.00 99.99 O ATOM 122 CB GLN A 15 2.325 -3.543 3.490 1.00 99.99 C ATOM 123 CG GLN A 15 1.136 -2.968 4.271 1.00 99.99 C ATOM 124 CD GLN A 15 1.153 -1.440 4.375 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.409 -0.812 3.471 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 1.814 -0.870 5.241 1.00 99.99 N flip ATOM 0 H GLN A 15 0.556 -3.668 1.720 1.00 99.99 H new ATOM 0 HA GLN A 15 2.743 -1.923 2.120 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.206 -4.625 3.426 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.235 -3.356 4.059 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.210 -3.281 3.789 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.132 -3.392 5.275 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.364 -1.416 5.905 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.812 0.149 5.296 1.00 99.99 H new ATOM 130 N VAL A 16 3.369 -4.866 0.783 1.00 99.99 N ATOM 131 CA VAL A 16 4.326 -5.739 0.072 1.00 99.99 C ATOM 132 C VAL A 16 4.887 -5.047 -1.185 1.00 99.99 C ATOM 133 O VAL A 16 6.067 -5.215 -1.492 1.00 99.99 O ATOM 134 CB VAL A 16 3.665 -7.100 -0.249 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.590 -8.052 -1.017 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.227 -7.821 1.031 1.00 99.99 C ATOM 0 H VAL A 16 2.412 -5.218 0.750 1.00 99.99 H new ATOM 0 HA VAL A 16 5.179 -5.931 0.723 1.00 99.99 H new ATOM 0 HB VAL A 16 2.806 -6.856 -0.874 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.068 -8.989 -1.211 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.879 -7.594 -1.963 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.482 -8.251 -0.423 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.766 -8.774 0.772 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.096 -7.998 1.664 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.507 -7.204 1.568 1.00 99.99 H new ATOM 138 N ALA A 17 4.057 -4.229 -1.842 1.00 99.99 N ATOM 139 CA ALA A 17 4.408 -3.567 -3.111 1.00 99.99 C ATOM 140 C ALA A 17 5.663 -2.669 -3.051 1.00 99.99 C ATOM 141 O ALA A 17 6.413 -2.692 -4.027 1.00 99.99 O ATOM 142 CB ALA A 17 3.186 -2.843 -3.691 1.00 99.99 C ATOM 0 H ALA A 17 3.119 -4.004 -1.510 1.00 99.99 H new ATOM 0 HA ALA A 17 4.700 -4.362 -3.797 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.461 -2.359 -4.628 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.389 -3.564 -3.875 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.838 -2.091 -2.983 1.00 99.99 H new ATOM 144 N PRO A 18 5.921 -1.906 -1.972 1.00 99.99 N ATOM 145 CA PRO A 18 7.252 -1.305 -1.762 1.00 99.99 C ATOM 146 C PRO A 18 8.220 -2.224 -0.996 1.00 99.99 C ATOM 147 O PRO A 18 9.376 -2.356 -1.399 1.00 99.99 O ATOM 148 CB PRO A 18 6.981 0.010 -1.022 1.00 99.99 C ATOM 149 CG PRO A 18 5.725 -0.295 -0.208 1.00 99.99 C ATOM 150 CD PRO A 18 4.924 -1.217 -1.128 1.00 99.99 C ATOM 0 HA PRO A 18 7.761 -1.139 -2.711 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.817 0.290 -0.381 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.820 0.836 -1.715 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.967 -0.781 0.737 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.172 0.613 0.033 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.338 -1.933 -0.551 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.222 -0.648 -1.737 1.00 99.99 H new ATOM 151 N ALA A 19 7.717 -2.867 0.062 1.00 99.99 N ATOM 152 CA ALA A 19 8.502 -3.761 0.926 1.00 99.99 C ATOM 153 C ALA A 19 7.824 -5.137 1.010 1.00 99.99 C ATOM 154 O ALA A 19 8.249 -6.005 0.219 1.00 99.99 O ATOM 155 CB ALA A 19 8.682 -3.112 2.305 1.00 99.99 C ATOM 0 H ALA A 19 6.742 -2.782 0.348 1.00 99.99 H new ATOM 0 HA ALA A 19 9.494 -3.917 0.503 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.264 -3.775 2.946 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.205 -2.162 2.195 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.705 -2.938 2.755 1.00 99.99 H new TER 157 ALA A 19