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 10 LYS NZ :NH3+ 150:sc= -1.56 (180deg=-3.75!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.132 F(o=-6.8,f=-1.4) USER MOD Single : A 1 ASP N :NH3+ -174:sc= -0.0073 (180deg=-0.0619) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.065 8.098 1.294 1.00 99.99 N ATOM 2 CA ASP A 1 4.533 8.107 1.174 1.00 99.99 C ATOM 3 C ASP A 1 5.155 6.737 1.483 1.00 99.99 C ATOM 4 O ASP A 1 6.101 6.330 0.810 1.00 99.99 O ATOM 5 CB ASP A 1 5.146 9.209 2.055 1.00 99.99 C ATOM 6 CG ASP A 1 4.879 9.048 3.558 1.00 99.99 C ATOM 7 OD1 ASP A 1 3.835 9.564 4.010 1.00 99.99 O ATOM 8 OD2 ASP A 1 5.737 8.428 4.224 1.00 99.99 O ATOM 0 H1 ASP A 1 2.685 9.013 0.978 1.00 99.99 H new ATOM 0 H2 ASP A 1 2.673 7.338 0.702 1.00 99.99 H new ATOM 0 H3 ASP A 1 2.799 7.936 2.286 1.00 99.99 H new ATOM 0 HA ASP A 1 4.768 8.328 0.133 1.00 99.99 H new ATOM 0 HB2 ASP A 1 6.223 9.230 1.891 1.00 99.99 H new ATOM 0 HB3 ASP A 1 4.756 10.174 1.731 1.00 99.99 H new ATOM 12 N ASP A 2 4.593 6.053 2.483 1.00 99.99 N ATOM 13 CA ASP A 2 5.015 4.702 2.900 1.00 99.99 C ATOM 14 C ASP A 2 4.781 3.640 1.813 1.00 99.99 C ATOM 15 O ASP A 2 5.562 2.695 1.700 1.00 99.99 O ATOM 16 CB ASP A 2 4.328 4.297 4.215 1.00 99.99 C ATOM 17 CG ASP A 2 2.796 4.345 4.167 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.204 3.319 3.769 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.253 5.409 4.539 1.00 99.99 O ATOM 0 H ASP A 2 3.821 6.422 3.037 1.00 99.99 H new ATOM 0 HA ASP A 2 6.092 4.749 3.064 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.640 3.286 4.478 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.676 4.956 5.011 1.00 99.99 H new ATOM 21 N GLU A 3 3.715 3.837 1.036 1.00 99.99 N ATOM 22 CA GLU A 3 3.350 2.945 -0.071 1.00 99.99 C ATOM 23 C GLU A 3 3.253 3.791 -1.344 1.00 99.99 C ATOM 24 O GLU A 3 2.340 4.603 -1.505 1.00 99.99 O ATOM 25 CB GLU A 3 2.015 2.271 0.254 1.00 99.99 C ATOM 26 CG GLU A 3 1.942 0.835 -0.270 1.00 99.99 C ATOM 27 CD GLU A 3 1.901 0.708 -1.795 1.00 99.99 C ATOM 28 OE1 GLU A 3 2.993 0.686 -2.402 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.775 0.578 -2.317 1.00 99.99 O ATOM 0 H GLU A 3 3.076 4.623 1.156 1.00 99.99 H new ATOM 0 HA GLU A 3 4.096 2.164 -0.218 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.866 2.269 1.334 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.202 2.854 -0.179 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.805 0.283 0.103 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.054 0.357 0.144 1.00 99.99 H new ATOM 31 N ALA A 4 4.255 3.586 -2.200 1.00 99.99 N ATOM 32 CA ALA A 4 4.444 4.336 -3.456 1.00 99.99 C ATOM 33 C ALA A 4 3.228 4.284 -4.395 1.00 99.99 C ATOM 34 O ALA A 4 2.867 5.311 -4.970 1.00 99.99 O ATOM 35 CB ALA A 4 5.688 3.806 -4.173 1.00 99.99 C ATOM 0 H ALA A 4 4.976 2.881 -2.042 1.00 99.99 H new ATOM 0 HA ALA A 4 4.570 5.385 -3.187 1.00 99.99 H new ATOM 0 HB1 ALA A 4 5.834 4.356 -5.103 1.00 99.99 H new ATOM 0 HB2 ALA A 4 6.560 3.937 -3.533 1.00 99.99 H new ATOM 0 HB3 ALA A 4 5.557 2.747 -4.395 1.00 99.99 H new HETATM 37 N SEP A 5 2.594 3.111 -4.487 1.00 99.99 N HETATM 38 CA SEP A 5 1.377 2.912 -5.292 1.00 99.99 C HETATM 39 CB SEP A 5 1.159 1.408 -5.518 1.00 99.99 C HETATM 40 C SEP A 5 0.191 3.623 -4.615 1.00 99.99 C HETATM 41 O SEP A 5 -0.114 4.761 -4.974 1.00 99.99 O HETATM 0 HA SEP A 5 1.478 3.362 -6.280 1.00 99.99 H new HETATM 0 H SEP A 5 3.138 2.306 -4.177 1.00 99.99 H new HETATM 43 N TPO A 6 -0.424 2.960 -3.634 1.00 99.99 N HETATM 44 CA TPO A 6 -1.552 3.505 -2.861 1.00 99.99 C HETATM 45 CB TPO A 6 -2.887 2.854 -3.285 1.00 99.99 C HETATM 46 CG2 TPO A 6 -2.925 1.322 -3.162 1.00 99.99 C HETATM 47 OG1 TPO A 6 -3.961 3.452 -2.553 1.00 99.99 O HETATM 48 C TPO A 6 -1.277 3.385 -1.356 1.00 99.99 C HETATM 49 O TPO A 6 -1.021 2.302 -0.831 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.150 0.887 -3.793 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.752 1.036 -2.125 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.901 0.955 -3.482 1.00 99.99 H new HETATM 0 HB TPO A 6 -2.997 3.047 -4.352 1.00 99.99 H new HETATM 0 HA TPO A 6 -1.651 4.568 -3.082 1.00 99.99 H new HETATM 51 N TPO A 7 -1.415 4.528 -0.691 1.00 99.99 N HETATM 52 CA TPO A 7 -1.246 4.632 0.770 1.00 99.99 C HETATM 53 CB TPO A 7 -0.209 5.719 1.128 1.00 99.99 C HETATM 54 CG2 TPO A 7 -0.587 7.134 0.668 1.00 99.99 C HETATM 55 OG1 TPO A 7 0.034 5.693 2.537 1.00 99.99 O HETATM 56 C TPO A 7 -2.597 4.803 1.486 1.00 99.99 C HETATM 57 O TPO A 7 -2.750 4.339 2.616 1.00 99.99 O HETATM 0 HG23 TPO A 7 -0.698 7.147 -0.416 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -1.528 7.428 1.133 1.00 99.99 H new HETATM 0 HG21 TPO A 7 0.196 7.833 0.961 1.00 99.99 H new HETATM 0 HB TPO A 7 0.699 5.476 0.577 1.00 99.99 H new HETATM 0 HA TPO A 7 -0.840 3.691 1.141 1.00 99.99 H new ATOM 59 N VAL A 8 -3.563 5.406 0.783 1.00 99.99 N ATOM 60 CA VAL A 8 -4.956 5.582 1.249 1.00 99.99 C ATOM 61 C VAL A 8 -5.553 4.181 1.473 1.00 99.99 C ATOM 62 O VAL A 8 -5.945 3.857 2.592 1.00 99.99 O ATOM 63 CB VAL A 8 -5.779 6.408 0.236 1.00 99.99 C ATOM 64 CG1 VAL A 8 -7.217 6.641 0.717 1.00 99.99 C ATOM 65 CG2 VAL A 8 -5.136 7.772 -0.049 1.00 99.99 C ATOM 0 H VAL A 8 -3.401 5.796 -0.146 1.00 99.99 H new ATOM 0 HA VAL A 8 -4.980 6.142 2.184 1.00 99.99 H new ATOM 0 HB VAL A 8 -5.796 5.817 -0.680 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -7.759 7.226 -0.026 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -7.714 5.681 0.856 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -7.201 7.182 1.663 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -5.747 8.320 -0.766 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -5.066 8.342 0.878 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -4.138 7.625 -0.461 1.00 99.99 H new HETATM 67 N SEP A 9 -5.593 3.393 0.395 1.00 99.99 N HETATM 68 CA SEP A 9 -5.905 1.955 0.451 1.00 99.99 C HETATM 69 CB SEP A 9 -6.249 1.414 -0.941 1.00 99.99 C HETATM 70 C SEP A 9 -4.680 1.238 1.030 1.00 99.99 C HETATM 71 O SEP A 9 -3.630 1.150 0.391 1.00 99.99 O HETATM 0 HA SEP A 9 -6.777 1.782 1.082 1.00 99.99 H new HETATM 0 H SEP A 9 -5.626 3.888 -0.496 1.00 99.99 H new ATOM 73 N LYS A 10 -4.815 0.910 2.314 1.00 99.99 N ATOM 74 CA LYS A 10 -3.713 0.345 3.103 1.00 99.99 C ATOM 75 C LYS A 10 -4.064 -1.073 3.564 1.00 99.99 C ATOM 76 O LYS A 10 -4.834 -1.279 4.504 1.00 99.99 O ATOM 77 CB LYS A 10 -3.402 1.274 4.285 1.00 99.99 C ATOM 78 CG LYS A 10 -2.015 1.018 4.895 1.00 99.99 C ATOM 79 CD LYS A 10 -0.866 1.816 4.252 1.00 99.99 C ATOM 80 CE LYS A 10 -0.581 1.527 2.773 1.00 99.99 C ATOM 81 NZ LYS A 10 -0.233 0.119 2.528 1.00 99.99 N ATOM 0 H LYS A 10 -5.683 1.026 2.837 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.817 0.271 2.487 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.462 2.310 3.952 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -4.162 1.142 5.055 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -2.052 1.256 5.958 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.789 -0.045 4.814 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.087 2.878 4.356 1.00 99.99 H new ATOM 0 HD3 LYS A 10 0.044 1.623 4.820 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -1.457 1.789 2.180 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.236 2.164 2.433 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 -0.537 -0.152 1.571 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 0.796 -0.004 2.612 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.712 -0.484 3.227 1.00 99.99 H new HETATM 86 N TPO A 11 -3.561 -2.019 2.774 1.00 99.99 N HETATM 87 CA TPO A 11 -3.693 -3.464 3.040 1.00 99.99 C HETATM 88 CB TPO A 11 -4.522 -4.170 1.949 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.005 -3.798 2.030 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.988 -3.916 0.646 1.00 99.99 O HETATM 91 C TPO A 11 -2.309 -4.114 3.176 1.00 99.99 C HETATM 92 O TPO A 11 -1.278 -3.466 2.983 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.401 -4.091 3.003 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.118 -2.721 1.901 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.554 -4.317 1.244 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.452 -5.242 2.132 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.228 -3.580 3.983 1.00 99.99 H new ATOM 94 N GLU A 12 -2.325 -5.387 3.577 1.00 99.99 N ATOM 95 CA GLU A 12 -1.114 -6.221 3.701 1.00 99.99 C ATOM 96 C GLU A 12 -0.404 -6.338 2.341 1.00 99.99 C ATOM 97 O GLU A 12 0.794 -6.071 2.259 1.00 99.99 O ATOM 98 CB GLU A 12 -1.521 -7.601 4.230 1.00 99.99 C ATOM 99 CG GLU A 12 -0.318 -8.487 4.569 1.00 99.99 C ATOM 100 CD GLU A 12 -0.768 -9.887 4.998 1.00 99.99 C ATOM 101 OE1 GLU A 12 -0.890 -10.743 4.097 1.00 99.99 O ATOM 102 OE2 GLU A 12 -0.973 -10.068 6.217 1.00 99.99 O ATOM 0 H GLU A 12 -3.183 -5.878 3.828 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.414 -5.761 4.399 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.137 -7.476 5.121 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.137 -8.103 3.484 1.00 99.99 H new ATOM 0 HG2 GLU A 12 0.338 -8.562 3.702 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.262 -8.027 5.369 1.00 99.99 H new HETATM 104 N TPO A 13 -1.190 -6.631 1.300 1.00 99.99 N HETATM 105 CA TPO A 13 -0.717 -6.752 -0.095 1.00 99.99 C HETATM 106 CB TPO A 13 -1.813 -7.317 -1.013 1.00 99.99 C HETATM 107 CG2 TPO A 13 -2.051 -8.806 -0.749 1.00 99.99 C HETATM 108 OG1 TPO A 13 -3.025 -6.560 -0.899 1.00 99.99 O HETATM 109 C TPO A 13 -0.179 -5.431 -0.663 1.00 99.99 C HETATM 110 O TPO A 13 0.762 -5.444 -1.456 1.00 99.99 O HETATM 0 HG23 TPO A 13 -1.130 -9.359 -0.930 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.361 -8.947 0.286 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.832 -9.173 -1.415 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.464 -7.224 -2.041 1.00 99.99 H new HETATM 0 HA TPO A 13 0.116 -7.454 -0.067 1.00 99.99 H new HETATM 0 H TPO A 13 -2.141 -6.910 1.542 1.00 99.99 H new HETATM 112 N SEP A 14 -0.787 -4.322 -0.233 1.00 99.99 N HETATM 113 CA SEP A 14 -0.372 -2.959 -0.605 1.00 99.99 C HETATM 114 CB SEP A 14 -1.395 -1.971 -0.035 1.00 99.99 C HETATM 115 C SEP A 14 1.045 -2.673 -0.078 1.00 99.99 C HETATM 116 O SEP A 14 1.907 -2.268 -0.856 1.00 99.99 O HETATM 0 HA SEP A 14 -0.340 -2.853 -1.689 1.00 99.99 H new HETATM 0 H SEP A 14 -1.635 -4.465 0.316 1.00 99.99 H new ATOM 118 N GLN A 15 1.279 -3.033 1.189 1.00 99.99 N ATOM 119 CA GLN A 15 2.586 -2.927 1.867 1.00 99.99 C ATOM 120 C GLN A 15 3.691 -3.833 1.305 1.00 99.99 C ATOM 121 O GLN A 15 4.868 -3.583 1.564 1.00 99.99 O ATOM 122 CB GLN A 15 2.425 -3.163 3.373 1.00 99.99 C ATOM 123 CG GLN A 15 1.888 -1.928 4.106 1.00 99.99 C ATOM 124 CD GLN A 15 2.901 -0.777 4.129 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.805 0.098 3.131 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 3.739 -0.694 5.025 1.00 99.99 N flip ATOM 0 H GLN A 15 0.550 -3.416 1.790 1.00 99.99 H new ATOM 0 HA GLN A 15 2.924 -1.909 1.671 1.00 99.99 H new ATOM 0 HB2 GLN A 15 1.748 -4.001 3.536 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.388 -3.444 3.799 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.971 -1.592 3.622 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.628 -2.200 5.129 1.00 99.99 H new ATOM 0 HE21 GLN A 15 3.765 -1.395 5.765 1.00 99.99 H new ATOM 0 HE22 GLN A 15 4.408 0.076 5.028 1.00 99.99 H new ATOM 130 N VAL A 16 3.296 -4.893 0.597 1.00 99.99 N ATOM 131 CA VAL A 16 4.228 -5.806 -0.100 1.00 99.99 C ATOM 132 C VAL A 16 4.976 -5.063 -1.226 1.00 99.99 C ATOM 133 O VAL A 16 6.174 -5.285 -1.403 1.00 99.99 O ATOM 134 CB VAL A 16 3.482 -7.062 -0.607 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.383 -8.021 -1.395 1.00 99.99 C ATOM 136 CG2 VAL A 16 2.885 -7.854 0.560 1.00 99.99 C ATOM 0 H VAL A 16 2.315 -5.151 0.485 1.00 99.99 H new ATOM 0 HA VAL A 16 4.983 -6.151 0.606 1.00 99.99 H new ATOM 0 HB VAL A 16 2.702 -6.683 -1.268 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.800 -8.882 -1.723 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.790 -7.506 -2.265 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.201 -8.358 -0.758 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.366 -8.732 0.176 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.683 -8.169 1.232 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.180 -7.225 1.104 1.00 99.99 H new ATOM 138 N ALA A 17 4.281 -4.142 -1.900 1.00 99.99 N ATOM 139 CA ALA A 17 4.835 -3.373 -3.029 1.00 99.99 C ATOM 140 C ALA A 17 6.068 -2.509 -2.687 1.00 99.99 C ATOM 141 O ALA A 17 6.998 -2.533 -3.492 1.00 99.99 O ATOM 142 CB ALA A 17 3.730 -2.567 -3.730 1.00 99.99 C ATOM 0 H ALA A 17 3.314 -3.904 -1.680 1.00 99.99 H new ATOM 0 HA ALA A 17 5.225 -4.113 -3.728 1.00 99.99 H new ATOM 0 HB1 ALA A 17 4.160 -2.006 -4.560 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.967 -3.248 -4.108 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.279 -1.874 -3.020 1.00 99.99 H new ATOM 144 N PRO A 18 6.132 -1.784 -1.553 1.00 99.99 N ATOM 145 CA PRO A 18 7.386 -1.143 -1.112 1.00 99.99 C ATOM 146 C PRO A 18 8.328 -2.100 -0.360 1.00 99.99 C ATOM 147 O PRO A 18 9.537 -2.075 -0.592 1.00 99.99 O ATOM 148 CB PRO A 18 6.948 0.046 -0.254 1.00 99.99 C ATOM 149 CG PRO A 18 5.628 -0.423 0.356 1.00 99.99 C ATOM 150 CD PRO A 18 5.001 -1.254 -0.765 1.00 99.99 C ATOM 0 HA PRO A 18 7.983 -0.825 -1.967 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.685 0.280 0.514 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.816 0.947 -0.853 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.789 -1.017 1.256 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.993 0.417 0.638 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.394 -2.063 -0.359 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.345 -0.643 -1.385 1.00 99.99 H new ATOM 151 N ALA A 19 7.745 -2.947 0.493 1.00 99.99 N ATOM 152 CA ALA A 19 8.479 -3.921 1.316 1.00 99.99 C ATOM 153 C ALA A 19 7.941 -5.332 1.037 1.00 99.99 C ATOM 154 O ALA A 19 8.579 -6.008 0.203 1.00 99.99 O ATOM 155 CB ALA A 19 8.366 -3.531 2.795 1.00 99.99 C ATOM 0 H ALA A 19 6.736 -2.978 0.636 1.00 99.99 H new ATOM 0 HA ALA A 19 9.538 -3.918 1.060 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.910 -4.253 3.404 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.791 -2.538 2.943 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.317 -3.524 3.090 1.00 99.99 H new TER 157 ALA A 19