USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, 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 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 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+ 148:sc= 0.0113 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= -2.39! (180deg=-2.62!) USER MOD Single : A 15 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.894 8.931 2.552 1.00 99.99 N ATOM 2 CA ASP A 1 4.352 7.617 2.933 1.00 99.99 C ATOM 3 C ASP A 1 5.042 6.492 2.150 1.00 99.99 C ATOM 4 O ASP A 1 5.355 6.641 0.968 1.00 99.99 O ATOM 5 CB ASP A 1 2.830 7.578 2.734 1.00 99.99 C ATOM 6 CG ASP A 1 2.381 7.830 1.290 1.00 99.99 C ATOM 7 OD1 ASP A 1 2.332 6.837 0.537 1.00 99.99 O ATOM 8 OD2 ASP A 1 2.090 9.004 0.975 1.00 99.99 O ATOM 0 H1 ASP A 1 4.146 9.650 2.625 1.00 99.99 H new ATOM 0 H2 ASP A 1 5.678 9.181 3.188 1.00 99.99 H new ATOM 0 H3 ASP A 1 5.242 8.892 1.573 1.00 99.99 H new ATOM 0 HA ASP A 1 4.556 7.459 3.992 1.00 99.99 H new ATOM 0 HB2 ASP A 1 2.457 6.605 3.055 1.00 99.99 H new ATOM 0 HB3 ASP A 1 2.370 8.325 3.382 1.00 99.99 H new ATOM 12 N ASP A 2 5.163 5.346 2.828 1.00 99.99 N ATOM 13 CA ASP A 2 5.870 4.158 2.311 1.00 99.99 C ATOM 14 C ASP A 2 5.266 3.588 1.017 1.00 99.99 C ATOM 15 O ASP A 2 6.015 3.196 0.123 1.00 99.99 O ATOM 16 CB ASP A 2 5.969 3.066 3.388 1.00 99.99 C ATOM 17 CG ASP A 2 4.625 2.456 3.804 1.00 99.99 C ATOM 18 OD1 ASP A 2 4.016 2.999 4.752 1.00 99.99 O ATOM 19 OD2 ASP A 2 4.243 1.451 3.166 1.00 99.99 O ATOM 0 H ASP A 2 4.771 5.210 3.760 1.00 99.99 H new ATOM 0 HA ASP A 2 6.872 4.501 2.051 1.00 99.99 H new ATOM 0 HB2 ASP A 2 6.616 2.270 3.021 1.00 99.99 H new ATOM 0 HB3 ASP A 2 6.451 3.487 4.270 1.00 99.99 H new ATOM 21 N GLU A 3 3.935 3.634 0.916 1.00 99.99 N ATOM 22 CA GLU A 3 3.215 3.088 -0.243 1.00 99.99 C ATOM 23 C GLU A 3 2.576 4.265 -0.989 1.00 99.99 C ATOM 24 O GLU A 3 1.394 4.583 -0.836 1.00 99.99 O ATOM 25 CB GLU A 3 2.179 2.075 0.263 1.00 99.99 C ATOM 26 CG GLU A 3 1.868 0.979 -0.759 1.00 99.99 C ATOM 27 CD GLU A 3 1.279 1.503 -2.068 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.041 1.649 -2.108 1.00 99.99 O ATOM 29 OE2 GLU A 3 2.079 1.726 -3.000 1.00 99.99 O ATOM 0 H GLU A 3 3.329 4.046 1.626 1.00 99.99 H new ATOM 0 HA GLU A 3 3.874 2.563 -0.935 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.546 1.615 1.181 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.258 2.600 0.516 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.784 0.430 -0.978 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.169 0.270 -0.315 1.00 99.99 H new ATOM 31 N ALA A 4 3.420 4.858 -1.835 1.00 99.99 N ATOM 32 CA ALA A 4 3.132 6.105 -2.566 1.00 99.99 C ATOM 33 C ALA A 4 1.958 6.016 -3.551 1.00 99.99 C ATOM 34 O ALA A 4 1.219 6.991 -3.690 1.00 99.99 O ATOM 35 CB ALA A 4 4.401 6.563 -3.293 1.00 99.99 C ATOM 0 H ALA A 4 4.345 4.480 -2.039 1.00 99.99 H new ATOM 0 HA ALA A 4 2.820 6.835 -1.819 1.00 99.99 H new ATOM 0 HB1 ALA A 4 4.196 7.485 -3.836 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.194 6.739 -2.566 1.00 99.99 H new ATOM 0 HB3 ALA A 4 4.717 5.791 -3.995 1.00 99.99 H new HETATM 37 N SEP A 5 1.776 4.839 -4.159 1.00 99.99 N HETATM 38 CA SEP A 5 0.715 4.585 -5.154 1.00 99.99 C HETATM 39 CB SEP A 5 0.858 3.156 -5.697 1.00 99.99 C HETATM 40 C SEP A 5 -0.669 4.850 -4.541 1.00 99.99 C HETATM 41 O SEP A 5 -1.318 5.826 -4.914 1.00 99.99 O HETATM 0 HA SEP A 5 0.819 5.271 -5.995 1.00 99.99 H new HETATM 0 H SEP A 5 2.453 4.109 -3.937 1.00 99.99 H new HETATM 43 N TPO A 6 -1.072 3.996 -3.599 1.00 99.99 N HETATM 44 CA TPO A 6 -2.320 4.175 -2.841 1.00 99.99 C HETATM 45 CB TPO A 6 -3.412 3.171 -3.272 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.024 1.688 -3.167 1.00 99.99 C HETATM 47 OG1 TPO A 6 -4.612 3.444 -2.546 1.00 99.99 O HETATM 48 C TPO A 6 -2.031 4.212 -1.335 1.00 99.99 C HETATM 49 O TPO A 6 -1.879 3.189 -0.664 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.159 1.492 -3.801 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.777 1.449 -2.133 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.860 1.069 -3.493 1.00 99.99 H new HETATM 0 HB TPO A 6 -3.561 3.326 -4.341 1.00 99.99 H new HETATM 0 HA TPO A 6 -2.749 5.147 -3.085 1.00 99.99 H new HETATM 51 N TPO A 7 -1.812 5.446 -0.883 1.00 99.99 N HETATM 52 CA TPO A 7 -1.620 5.772 0.542 1.00 99.99 C HETATM 53 CB TPO A 7 -0.967 7.161 0.705 1.00 99.99 C HETATM 54 CG2 TPO A 7 -1.742 8.318 0.060 1.00 99.99 C HETATM 55 OG1 TPO A 7 -0.731 7.422 2.092 1.00 99.99 O HETATM 56 C TPO A 7 -2.921 5.619 1.351 1.00 99.99 C HETATM 57 O TPO A 7 -2.886 5.149 2.488 1.00 99.99 O HETATM 0 HG23 TPO A 7 -1.837 8.140 -1.011 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -2.734 8.384 0.506 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -1.206 9.252 0.227 1.00 99.99 H new HETATM 0 HB TPO A 7 -0.025 7.116 0.158 1.00 99.99 H new HETATM 0 HA TPO A 7 -0.927 5.044 0.963 1.00 99.99 H new HETATM 0 H TPO A 7 -1.522 6.110 -1.601 1.00 99.99 H new ATOM 59 N VAL A 8 -4.041 5.954 0.704 1.00 99.99 N ATOM 60 CA VAL A 8 -5.401 5.883 1.280 1.00 99.99 C ATOM 61 C VAL A 8 -5.762 4.418 1.590 1.00 99.99 C ATOM 62 O VAL A 8 -6.240 4.127 2.687 1.00 99.99 O ATOM 63 CB VAL A 8 -6.426 6.527 0.319 1.00 99.99 C ATOM 64 CG1 VAL A 8 -7.849 6.521 0.893 1.00 99.99 C ATOM 65 CG2 VAL A 8 -6.057 7.976 -0.027 1.00 99.99 C ATOM 0 H VAL A 8 -4.035 6.291 -0.259 1.00 99.99 H new ATOM 0 HA VAL A 8 -5.427 6.444 2.214 1.00 99.99 H new ATOM 0 HB VAL A 8 -6.398 5.915 -0.582 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -8.531 6.984 0.180 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -8.162 5.494 1.079 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -7.867 7.081 1.828 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -6.804 8.390 -0.704 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -6.025 8.571 0.886 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -5.079 7.997 -0.508 1.00 99.99 H new HETATM 67 N SEP A 9 -5.433 3.525 0.654 1.00 99.99 N HETATM 68 CA SEP A 9 -5.714 2.088 0.786 1.00 99.99 C HETATM 69 CB SEP A 9 -6.425 1.555 -0.463 1.00 99.99 C HETATM 70 C SEP A 9 -4.403 1.342 1.042 1.00 99.99 C HETATM 71 O SEP A 9 -3.605 1.097 0.135 1.00 99.99 O HETATM 0 HA SEP A 9 -6.383 1.925 1.631 1.00 99.99 H new HETATM 0 H SEP A 9 -5.710 4.023 -0.192 1.00 99.99 H new ATOM 73 N LYS A 10 -4.171 1.129 2.336 1.00 99.99 N ATOM 74 CA LYS A 10 -3.002 0.395 2.840 1.00 99.99 C ATOM 75 C LYS A 10 -3.441 -0.916 3.496 1.00 99.99 C ATOM 76 O LYS A 10 -3.957 -0.946 4.614 1.00 99.99 O ATOM 77 CB LYS A 10 -2.190 1.257 3.811 1.00 99.99 C ATOM 78 CG LYS A 10 -1.186 2.155 3.086 1.00 99.99 C ATOM 79 CD LYS A 10 -0.379 2.964 4.106 1.00 99.99 C ATOM 80 CE LYS A 10 0.919 3.539 3.530 1.00 99.99 C ATOM 81 NZ LYS A 10 0.696 4.492 2.435 1.00 99.99 N ATOM 0 H LYS A 10 -4.792 1.462 3.074 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.355 0.154 1.997 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -2.868 1.875 4.400 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -1.659 0.611 4.510 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -0.515 1.548 2.478 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.710 2.828 2.408 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -0.995 3.781 4.482 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -0.140 2.327 4.958 1.00 99.99 H new ATOM 0 HE2 LYS A 10 1.474 4.035 4.327 1.00 99.99 H new ATOM 0 HE3 LYS A 10 1.542 2.721 3.169 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.606 4.895 2.135 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 0.253 4.001 1.632 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 0.070 5.256 2.762 1.00 99.99 H new HETATM 86 N TPO A 11 -3.339 -1.958 2.678 1.00 99.99 N HETATM 87 CA TPO A 11 -3.582 -3.358 3.083 1.00 99.99 C HETATM 88 CB TPO A 11 -4.517 -4.066 2.083 1.00 99.99 C HETATM 89 CG2 TPO A 11 -5.951 -3.533 2.171 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.006 -3.980 0.748 1.00 99.99 O HETATM 91 C TPO A 11 -2.235 -4.091 3.172 1.00 99.99 C HETATM 92 O TPO A 11 -1.186 -3.508 2.898 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.339 -3.696 3.177 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -5.957 -2.466 1.949 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.579 -4.057 1.451 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.551 -5.120 2.358 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.071 -3.370 4.057 1.00 99.99 H new HETATM 0 H TPO A 11 -3.773 -1.589 1.832 1.00 99.99 H new ATOM 94 N GLU A 12 -2.282 -5.360 3.585 1.00 99.99 N ATOM 95 CA GLU A 12 -1.077 -6.207 3.683 1.00 99.99 C ATOM 96 C GLU A 12 -0.386 -6.355 2.319 1.00 99.99 C ATOM 97 O GLU A 12 0.815 -6.115 2.226 1.00 99.99 O ATOM 98 CB GLU A 12 -1.446 -7.568 4.291 1.00 99.99 C ATOM 99 CG GLU A 12 -0.252 -8.514 4.493 1.00 99.99 C ATOM 100 CD GLU A 12 0.842 -7.911 5.383 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.734 -8.088 6.616 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.769 -7.300 4.807 1.00 99.99 O ATOM 0 H GLU A 12 -3.144 -5.831 3.860 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.358 -5.723 4.344 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.931 -7.404 5.253 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.176 -8.056 3.645 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.603 -9.445 4.938 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.174 -8.766 3.522 1.00 99.99 H new HETATM 104 N TPO A 13 -1.189 -6.623 1.283 1.00 99.99 N HETATM 105 CA TPO A 13 -0.722 -6.748 -0.112 1.00 99.99 C HETATM 106 CB TPO A 13 -1.827 -7.294 -1.032 1.00 99.99 C HETATM 107 CG2 TPO A 13 -2.085 -8.780 -0.775 1.00 99.99 C HETATM 108 OG1 TPO A 13 -3.027 -6.523 -0.910 1.00 99.99 O HETATM 109 C TPO A 13 -0.162 -5.433 -0.677 1.00 99.99 C HETATM 110 O TPO A 13 0.801 -5.456 -1.443 1.00 99.99 O HETATM 0 HG23 TPO A 13 -1.171 -9.345 -0.960 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.396 -8.922 0.260 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.871 -9.133 -1.442 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.479 -7.200 -2.061 1.00 99.99 H new HETATM 0 HA TPO A 13 0.099 -7.465 -0.086 1.00 99.99 H new HETATM 0 H TPO A 13 -2.143 -6.887 1.527 1.00 99.99 H new HETATM 112 N SEP A 14 -0.772 -4.317 -0.265 1.00 99.99 N HETATM 113 CA SEP A 14 -0.336 -2.957 -0.631 1.00 99.99 C HETATM 114 CB SEP A 14 -1.364 -1.955 -0.091 1.00 99.99 C HETATM 115 C SEP A 14 1.068 -2.668 -0.077 1.00 99.99 C HETATM 116 O SEP A 14 1.922 -2.185 -0.818 1.00 99.99 O HETATM 0 HA SEP A 14 -0.277 -2.865 -1.716 1.00 99.99 H new HETATM 0 H SEP A 14 -1.634 -4.451 0.263 1.00 99.99 H new ATOM 118 N GLN A 15 1.301 -3.079 1.173 1.00 99.99 N ATOM 119 CA GLN A 15 2.591 -2.931 1.874 1.00 99.99 C ATOM 120 C GLN A 15 3.712 -3.809 1.298 1.00 99.99 C ATOM 121 O GLN A 15 4.888 -3.496 1.491 1.00 99.99 O ATOM 122 CB GLN A 15 2.433 -3.194 3.378 1.00 99.99 C ATOM 123 CG GLN A 15 1.470 -2.225 4.082 1.00 99.99 C ATOM 124 CD GLN A 15 1.860 -0.751 3.932 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.609 -0.207 4.742 1.00 99.99 O ATOM 126 NE2 GLN A 15 1.311 -0.127 2.893 1.00 99.99 N ATOM 0 H GLN A 15 0.587 -3.534 1.742 1.00 99.99 H new ATOM 0 HA GLN A 15 2.894 -1.896 1.715 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.077 -4.214 3.523 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.412 -3.127 3.853 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.467 -2.369 3.681 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.428 -2.475 5.142 1.00 99.99 H new ATOM 0 HE21 GLN A 15 0.698 -0.637 2.258 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.504 0.862 2.732 1.00 99.99 H new ATOM 130 N VAL A 16 3.328 -4.902 0.633 1.00 99.99 N ATOM 131 CA VAL A 16 4.258 -5.810 -0.072 1.00 99.99 C ATOM 132 C VAL A 16 4.959 -5.078 -1.235 1.00 99.99 C ATOM 133 O VAL A 16 6.148 -5.305 -1.462 1.00 99.99 O ATOM 134 CB VAL A 16 3.524 -7.091 -0.531 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.422 -8.050 -1.322 1.00 99.99 C ATOM 136 CG2 VAL A 16 2.978 -7.870 0.671 1.00 99.99 C ATOM 0 H VAL A 16 2.352 -5.191 0.564 1.00 99.99 H new ATOM 0 HA VAL A 16 5.040 -6.123 0.619 1.00 99.99 H new ATOM 0 HB VAL A 16 2.719 -6.742 -1.177 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.847 -8.929 -1.615 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.795 -7.547 -2.214 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.263 -8.357 -0.700 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.466 -8.767 0.321 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.802 -8.154 1.325 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.277 -7.244 1.222 1.00 99.99 H new ATOM 138 N ALA A 17 4.235 -4.166 -1.895 1.00 99.99 N ATOM 139 CA ALA A 17 4.769 -3.370 -3.018 1.00 99.99 C ATOM 140 C ALA A 17 6.002 -2.523 -2.637 1.00 99.99 C ATOM 141 O ALA A 17 6.897 -2.413 -3.474 1.00 99.99 O ATOM 142 CB ALA A 17 3.658 -2.543 -3.679 1.00 99.99 C ATOM 0 H ALA A 17 3.263 -3.956 -1.669 1.00 99.99 H new ATOM 0 HA ALA A 17 5.139 -4.077 -3.761 1.00 99.99 H new ATOM 0 HB1 ALA A 17 4.076 -1.965 -4.503 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.885 -3.211 -4.059 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.223 -1.865 -2.945 1.00 99.99 H new ATOM 144 N PRO A 18 6.074 -1.936 -1.426 1.00 99.99 N ATOM 145 CA PRO A 18 7.368 -1.544 -0.830 1.00 99.99 C ATOM 146 C PRO A 18 8.209 -2.803 -0.548 1.00 99.99 C ATOM 147 O PRO A 18 9.027 -3.177 -1.387 1.00 99.99 O ATOM 148 CB PRO A 18 7.007 -0.748 0.430 1.00 99.99 C ATOM 149 CG PRO A 18 5.678 -0.105 0.053 1.00 99.99 C ATOM 150 CD PRO A 18 4.984 -1.193 -0.764 1.00 99.99 C ATOM 0 HA PRO A 18 7.984 -0.929 -1.486 1.00 99.99 H new ATOM 0 HB2 PRO A 18 6.911 -1.394 1.303 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.765 -0.001 0.668 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.098 0.168 0.935 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.822 0.806 -0.529 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.393 -1.848 -0.125 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.301 -0.761 -1.496 1.00 99.99 H new ATOM 151 N ALA A 19 7.943 -3.465 0.583 1.00 99.99 N ATOM 152 CA ALA A 19 8.617 -4.715 0.973 1.00 99.99 C ATOM 153 C ALA A 19 7.580 -5.818 1.223 1.00 99.99 C ATOM 154 O ALA A 19 7.684 -6.848 0.525 1.00 99.99 O ATOM 155 CB ALA A 19 9.466 -4.476 2.226 1.00 99.99 C ATOM 0 H ALA A 19 7.249 -3.149 1.261 1.00 99.99 H new ATOM 0 HA ALA A 19 9.272 -5.038 0.164 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.963 -5.403 2.511 1.00 99.99 H new ATOM 0 HB2 ALA A 19 10.215 -3.712 2.018 1.00 99.99 H new ATOM 0 HB3 ALA A 19 8.825 -4.142 3.042 1.00 99.99 H new TER 157 ALA A 19