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 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 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 Single : A 1 ASP N :NH3+ 164:sc= 0.0304 (180deg=0.00784) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= -3.05! (180deg=-3.52!) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.703 F(o=-0.012,f=0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.141 7.922 3.048 1.00 99.99 N ATOM 2 CA ASP A 1 2.944 6.703 2.247 1.00 99.99 C ATOM 3 C ASP A 1 4.191 5.816 2.264 1.00 99.99 C ATOM 4 O ASP A 1 5.319 6.299 2.168 1.00 99.99 O ATOM 5 CB ASP A 1 2.630 7.041 0.782 1.00 99.99 C ATOM 6 CG ASP A 1 1.198 7.518 0.508 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.680 8.327 1.309 1.00 99.99 O ATOM 8 OD2 ASP A 1 0.671 7.096 -0.545 1.00 99.99 O ATOM 0 H1 ASP A 1 2.407 8.619 2.806 1.00 99.99 H new ATOM 0 H2 ASP A 1 3.076 7.687 4.059 1.00 99.99 H new ATOM 0 H3 ASP A 1 4.079 8.323 2.845 1.00 99.99 H new ATOM 0 HA ASP A 1 2.104 6.174 2.697 1.00 99.99 H new ATOM 0 HB2 ASP A 1 3.322 7.814 0.449 1.00 99.99 H new ATOM 0 HB3 ASP A 1 2.823 6.157 0.174 1.00 99.99 H new ATOM 12 N ASP A 2 3.932 4.513 2.366 1.00 99.99 N ATOM 13 CA ASP A 2 4.924 3.483 2.015 1.00 99.99 C ATOM 14 C ASP A 2 4.672 3.003 0.577 1.00 99.99 C ATOM 15 O ASP A 2 5.615 2.898 -0.205 1.00 99.99 O ATOM 16 CB ASP A 2 4.940 2.316 3.015 1.00 99.99 C ATOM 17 CG ASP A 2 3.614 1.559 3.155 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.426 0.590 2.387 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.833 1.955 4.046 1.00 99.99 O ATOM 0 H ASP A 2 3.040 4.139 2.690 1.00 99.99 H new ATOM 0 HA ASP A 2 5.917 3.930 2.071 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.713 1.610 2.712 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.225 2.701 3.994 1.00 99.99 H new ATOM 21 N GLU A 3 3.389 2.868 0.228 1.00 99.99 N ATOM 22 CA GLU A 3 2.945 2.535 -1.132 1.00 99.99 C ATOM 23 C GLU A 3 2.375 3.829 -1.730 1.00 99.99 C ATOM 24 O GLU A 3 1.192 4.149 -1.602 1.00 99.99 O ATOM 25 CB GLU A 3 1.893 1.420 -1.055 1.00 99.99 C ATOM 26 CG GLU A 3 1.730 0.649 -2.371 1.00 99.99 C ATOM 27 CD GLU A 3 1.242 1.506 -3.539 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.009 1.664 -3.647 1.00 99.99 O ATOM 29 OE2 GLU A 3 2.115 1.954 -4.312 1.00 99.99 O ATOM 0 H GLU A 3 2.620 2.988 0.888 1.00 99.99 H new ATOM 0 HA GLU A 3 3.755 2.167 -1.762 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.170 0.722 -0.265 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.933 1.854 -0.775 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.687 0.201 -2.638 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.027 -0.169 -2.216 1.00 99.99 H new ATOM 31 N ALA A 4 3.275 4.526 -2.425 1.00 99.99 N ATOM 32 CA ALA A 4 3.058 5.886 -2.954 1.00 99.99 C ATOM 33 C ALA A 4 1.810 6.057 -3.832 1.00 99.99 C ATOM 34 O ALA A 4 1.108 7.058 -3.682 1.00 99.99 O ATOM 35 CB ALA A 4 4.305 6.322 -3.727 1.00 99.99 C ATOM 0 H ALA A 4 4.200 4.157 -2.645 1.00 99.99 H new ATOM 0 HA ALA A 4 2.878 6.521 -2.086 1.00 99.99 H new ATOM 0 HB1 ALA A 4 4.155 7.327 -4.123 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.166 6.320 -3.059 1.00 99.99 H new ATOM 0 HB3 ALA A 4 4.483 5.631 -4.551 1.00 99.99 H new HETATM 37 N SEP A 5 1.503 5.040 -4.643 1.00 99.99 N HETATM 38 CA SEP A 5 0.376 5.064 -5.597 1.00 99.99 C HETATM 39 CB SEP A 5 0.357 3.783 -6.441 1.00 99.99 C HETATM 40 C SEP A 5 -0.982 5.261 -4.908 1.00 99.99 C HETATM 41 O SEP A 5 -1.724 6.165 -5.289 1.00 99.99 O HETATM 0 HA SEP A 5 0.535 5.925 -6.246 1.00 99.99 H new HETATM 0 H SEP A 5 2.133 4.239 -4.618 1.00 99.99 H new HETATM 43 N TPO A 6 -1.268 4.430 -3.901 1.00 99.99 N HETATM 44 CA TPO A 6 -2.520 4.520 -3.131 1.00 99.99 C HETATM 45 CB TPO A 6 -3.605 3.571 -3.685 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.215 2.087 -3.701 1.00 99.99 C HETATM 47 OG1 TPO A 6 -4.823 3.780 -2.964 1.00 99.99 O HETATM 48 C TPO A 6 -2.285 4.364 -1.623 1.00 99.99 C HETATM 49 O TPO A 6 -1.777 3.346 -1.150 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.331 1.950 -4.323 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -2.998 1.757 -2.685 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -4.038 1.499 -4.106 1.00 99.99 H new HETATM 0 HB TPO A 6 -3.735 3.826 -4.737 1.00 99.99 H new HETATM 0 HA TPO A 6 -2.910 5.529 -3.263 1.00 99.99 H new HETATM 51 N TPO A 7 -2.592 5.459 -0.931 1.00 99.99 N HETATM 52 CA TPO A 7 -2.602 5.512 0.542 1.00 99.99 C HETATM 53 CB TPO A 7 -2.162 6.900 1.049 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.069 8.063 0.623 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.011 6.862 2.471 1.00 99.99 O HETATM 56 C TPO A 7 -3.949 5.053 1.129 1.00 99.99 C HETATM 57 O TPO A 7 -3.968 4.379 2.159 1.00 99.99 O HETATM 0 HG23 TPO A 7 -3.097 8.123 -0.465 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.077 7.897 1.004 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -2.678 8.997 1.028 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.207 7.110 0.568 1.00 99.99 H new HETATM 0 HA TPO A 7 -1.865 4.797 0.907 1.00 99.99 H new HETATM 0 H TPO A 7 -2.316 6.280 -1.469 1.00 99.99 H new ATOM 59 N VAL A 8 -5.031 5.381 0.419 1.00 99.99 N ATOM 60 CA VAL A 8 -6.417 5.019 0.785 1.00 99.99 C ATOM 61 C VAL A 8 -6.573 3.487 0.805 1.00 99.99 C ATOM 62 O VAL A 8 -7.183 2.948 1.730 1.00 99.99 O ATOM 63 CB VAL A 8 -7.420 5.679 -0.189 1.00 99.99 C ATOM 64 CG1 VAL A 8 -8.879 5.368 0.174 1.00 99.99 C ATOM 65 CG2 VAL A 8 -7.257 7.203 -0.232 1.00 99.99 C ATOM 0 H VAL A 8 -4.975 5.917 -0.447 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.634 5.393 1.786 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.192 5.254 -1.167 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.543 5.855 -0.540 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -9.040 4.290 0.143 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.091 5.738 1.177 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -7.981 7.627 -0.928 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -7.426 7.615 0.763 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -6.248 7.452 -0.561 1.00 99.99 H new HETATM 67 N SEP A 9 -5.932 2.821 -0.159 1.00 99.99 N HETATM 68 CA SEP A 9 -5.953 1.355 -0.263 1.00 99.99 C HETATM 69 CB SEP A 9 -6.216 0.933 -1.716 1.00 99.99 C HETATM 70 C SEP A 9 -4.592 0.837 0.226 1.00 99.99 C HETATM 71 O SEP A 9 -3.669 0.597 -0.553 1.00 99.99 O HETATM 0 HA SEP A 9 -6.752 0.933 0.347 1.00 99.99 H new HETATM 0 H SEP A 9 -6.081 3.393 -0.990 1.00 99.99 H new ATOM 73 N LYS A 10 -4.468 0.817 1.555 1.00 99.99 N ATOM 74 CA LYS A 10 -3.291 0.257 2.236 1.00 99.99 C ATOM 75 C LYS A 10 -3.658 -0.977 3.064 1.00 99.99 C ATOM 76 O LYS A 10 -4.174 -0.903 4.180 1.00 99.99 O ATOM 77 CB LYS A 10 -2.544 1.301 3.067 1.00 99.99 C ATOM 78 CG LYS A 10 -1.487 2.002 2.211 1.00 99.99 C ATOM 79 CD LYS A 10 -0.635 2.938 3.070 1.00 99.99 C ATOM 80 CE LYS A 10 0.581 3.470 2.310 1.00 99.99 C ATOM 81 NZ LYS A 10 0.209 4.338 1.186 1.00 99.99 N ATOM 0 H LYS A 10 -5.176 1.186 2.190 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.600 -0.065 1.457 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.248 2.034 3.461 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -2.069 0.823 3.924 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -0.850 1.260 1.730 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.972 2.569 1.416 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.246 3.775 3.408 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -0.301 2.407 3.962 1.00 99.99 H new ATOM 0 HE2 LYS A 10 1.220 4.025 2.997 1.00 99.99 H new ATOM 0 HE3 LYS A 10 1.168 2.630 1.937 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.063 4.603 0.654 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.447 3.831 0.558 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.253 5.196 1.548 1.00 99.99 H new HETATM 86 N TPO A 11 -3.514 -2.087 2.350 1.00 99.99 N HETATM 87 CA TPO A 11 -3.685 -3.466 2.854 1.00 99.99 C HETATM 88 CB TPO A 11 -4.581 -4.271 1.896 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.033 -3.783 1.908 1.00 99.99 C HETATM 90 OG1 TPO A 11 -4.023 -4.252 0.576 1.00 99.99 O HETATM 91 C TPO A 11 -2.320 -4.169 2.959 1.00 99.99 C HETATM 92 O TPO A 11 -1.308 -3.649 2.490 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.442 -3.881 2.914 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.068 -2.737 1.603 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.624 -4.383 1.216 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.610 -5.303 2.247 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.148 -3.414 3.839 1.00 99.99 H new ATOM 94 N GLU A 12 -2.348 -5.416 3.436 1.00 99.99 N ATOM 95 CA GLU A 12 -1.143 -6.263 3.554 1.00 99.99 C ATOM 96 C GLU A 12 -0.391 -6.394 2.219 1.00 99.99 C ATOM 97 O GLU A 12 0.810 -6.138 2.185 1.00 99.99 O ATOM 98 CB GLU A 12 -1.503 -7.657 4.085 1.00 99.99 C ATOM 99 CG GLU A 12 -2.074 -7.641 5.510 1.00 99.99 C ATOM 100 CD GLU A 12 -1.077 -7.100 6.539 1.00 99.99 C ATOM 101 OE1 GLU A 12 -0.288 -7.922 7.054 1.00 99.99 O ATOM 102 OE2 GLU A 12 -1.124 -5.875 6.787 1.00 99.99 O ATOM 0 H GLU A 12 -3.203 -5.873 3.753 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.481 -5.767 4.264 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.231 -8.115 3.416 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -0.613 -8.285 4.066 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -2.977 -7.030 5.529 1.00 99.99 H new ATOM 0 HG3 GLU A 12 -2.367 -8.652 5.791 1.00 99.99 H new HETATM 104 N TPO A 13 -1.141 -6.633 1.139 1.00 99.99 N HETATM 105 CA TPO A 13 -0.605 -6.717 -0.238 1.00 99.99 C HETATM 106 CB TPO A 13 -1.653 -7.252 -1.230 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.906 -8.747 -1.024 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.870 -6.499 -1.168 1.00 99.99 O HETATM 109 C TPO A 13 -0.020 -5.390 -0.746 1.00 99.99 C HETATM 110 O TPO A 13 0.988 -5.398 -1.453 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.977 -9.297 -1.173 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.270 -8.918 -0.011 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.651 -9.092 -1.741 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.246 -7.126 -2.233 1.00 99.99 H new HETATM 0 HA TPO A 13 0.218 -7.429 -0.182 1.00 99.99 H new HETATM 0 H TPO A 13 -2.102 -6.915 1.330 1.00 99.99 H new HETATM 112 N SEP A 14 -0.662 -4.281 -0.368 1.00 99.99 N HETATM 113 CA SEP A 14 -0.205 -2.915 -0.683 1.00 99.99 C HETATM 114 CB SEP A 14 -1.287 -1.918 -0.254 1.00 99.99 C HETATM 115 C SEP A 14 1.141 -2.605 -0.007 1.00 99.99 C HETATM 116 O SEP A 14 2.003 -1.997 -0.635 1.00 99.99 O HETATM 0 HA SEP A 14 -0.043 -2.829 -1.757 1.00 99.99 H new HETATM 0 H SEP A 14 -1.573 -4.426 0.067 1.00 99.99 H new ATOM 118 N GLN A 15 1.313 -3.073 1.233 1.00 99.99 N ATOM 119 CA GLN A 15 2.566 -2.947 2.003 1.00 99.99 C ATOM 120 C GLN A 15 3.712 -3.762 1.380 1.00 99.99 C ATOM 121 O GLN A 15 4.875 -3.393 1.524 1.00 99.99 O ATOM 122 CB GLN A 15 2.372 -3.404 3.457 1.00 99.99 C ATOM 123 CG GLN A 15 1.251 -2.689 4.226 1.00 99.99 C ATOM 124 CD GLN A 15 1.399 -1.165 4.253 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.625 -0.514 3.387 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.190 -0.616 5.018 1.00 99.99 N flip ATOM 0 H GLN A 15 0.576 -3.559 1.744 1.00 99.99 H new ATOM 0 HA GLN A 15 2.832 -1.890 1.980 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.166 -4.474 3.460 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.309 -3.258 3.994 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.292 -2.944 3.774 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.230 -3.061 5.250 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.754 -1.176 5.657 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.282 0.400 5.013 1.00 99.99 H new ATOM 130 N VAL A 16 3.352 -4.887 0.754 1.00 99.99 N ATOM 131 CA VAL A 16 4.282 -5.771 0.019 1.00 99.99 C ATOM 132 C VAL A 16 4.896 -5.049 -1.197 1.00 99.99 C ATOM 133 O VAL A 16 6.077 -5.242 -1.479 1.00 99.99 O ATOM 134 CB VAL A 16 3.576 -7.091 -0.373 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.467 -8.035 -1.191 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.122 -7.863 0.870 1.00 99.99 C ATOM 0 H VAL A 16 2.388 -5.221 0.740 1.00 99.99 H new ATOM 0 HA VAL A 16 5.112 -6.028 0.677 1.00 99.99 H new ATOM 0 HB VAL A 16 2.726 -6.786 -0.983 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.912 -8.941 -1.433 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.772 -7.540 -2.113 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.351 -8.296 -0.609 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.629 -8.786 0.565 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.988 -8.101 1.487 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.425 -7.252 1.443 1.00 99.99 H new ATOM 138 N ALA A 17 4.106 -4.187 -1.847 1.00 99.99 N ATOM 139 CA ALA A 17 4.522 -3.466 -3.063 1.00 99.99 C ATOM 140 C ALA A 17 5.778 -2.582 -2.897 1.00 99.99 C ATOM 141 O ALA A 17 6.539 -2.500 -3.860 1.00 99.99 O ATOM 142 CB ALA A 17 3.337 -2.699 -3.666 1.00 99.99 C ATOM 0 H ALA A 17 3.157 -3.967 -1.546 1.00 99.99 H new ATOM 0 HA ALA A 17 4.839 -4.231 -3.772 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.663 -2.173 -4.563 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.544 -3.400 -3.925 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.962 -1.979 -2.939 1.00 99.99 H new ATOM 144 N PRO A 18 6.006 -1.915 -1.749 1.00 99.99 N ATOM 145 CA PRO A 18 7.345 -1.381 -1.431 1.00 99.99 C ATOM 146 C PRO A 18 8.262 -2.377 -0.698 1.00 99.99 C ATOM 147 O PRO A 18 9.445 -2.459 -1.026 1.00 99.99 O ATOM 148 CB PRO A 18 7.086 -0.119 -0.604 1.00 99.99 C ATOM 149 CG PRO A 18 5.774 -0.429 0.112 1.00 99.99 C ATOM 150 CD PRO A 18 4.989 -1.222 -0.933 1.00 99.99 C ATOM 0 HA PRO A 18 7.895 -1.170 -2.348 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.894 0.072 0.102 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.000 0.765 -1.236 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.937 -1.010 1.020 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.250 0.481 0.405 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.314 -1.935 -0.459 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.376 -0.562 -1.547 1.00 99.99 H new ATOM 151 N ALA A 19 7.699 -3.121 0.260 1.00 99.99 N ATOM 152 CA ALA A 19 8.450 -4.077 1.092 1.00 99.99 C ATOM 153 C ALA A 19 7.805 -5.469 1.025 1.00 99.99 C ATOM 154 O ALA A 19 8.323 -6.277 0.225 1.00 99.99 O ATOM 155 CB ALA A 19 8.542 -3.546 2.529 1.00 99.99 C ATOM 0 H ALA A 19 6.705 -3.079 0.484 1.00 99.99 H new ATOM 0 HA ALA A 19 9.465 -4.180 0.709 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.098 -4.254 3.144 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.055 -2.584 2.529 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.538 -3.422 2.936 1.00 99.99 H new TER 157 ALA A 19