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 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 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+ -165:sc= -2.34! (180deg=-2.8!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.609 F(o=-5.4!,f=-1.7) USER MOD Single : A 1 ASP N :NH3+ -123:sc= -1.07 (180deg=-4.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.455 5.792 2.091 1.00 99.99 N ATOM 2 CA ASP A 1 1.736 6.465 2.352 1.00 99.99 C ATOM 3 C ASP A 1 2.912 5.721 1.703 1.00 99.99 C ATOM 4 O ASP A 1 3.437 6.195 0.695 1.00 99.99 O ATOM 5 CB ASP A 1 1.927 6.756 3.853 1.00 99.99 C ATOM 6 CG ASP A 1 1.841 5.541 4.786 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.699 5.180 5.146 1.00 99.99 O ATOM 8 OD2 ASP A 1 2.918 5.043 5.179 1.00 99.99 O ATOM 0 H1 ASP A 1 -0.197 6.455 1.626 1.00 99.99 H new ATOM 0 H2 ASP A 1 0.614 4.971 1.472 1.00 99.99 H new ATOM 0 H3 ASP A 1 0.041 5.472 2.990 1.00 99.99 H new ATOM 0 HA ASP A 1 1.712 7.441 1.867 1.00 99.99 H new ATOM 0 HB2 ASP A 1 2.900 7.228 3.991 1.00 99.99 H new ATOM 0 HB3 ASP A 1 1.174 7.481 4.162 1.00 99.99 H new ATOM 12 N ASP A 2 3.268 4.557 2.254 1.00 99.99 N ATOM 13 CA ASP A 2 4.362 3.704 1.745 1.00 99.99 C ATOM 14 C ASP A 2 4.088 3.184 0.327 1.00 99.99 C ATOM 15 O ASP A 2 5.012 3.071 -0.479 1.00 99.99 O ATOM 16 CB ASP A 2 4.682 2.561 2.721 1.00 99.99 C ATOM 17 CG ASP A 2 3.494 1.657 3.070 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.296 0.662 2.340 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.832 1.968 4.084 1.00 99.99 O ATOM 0 H ASP A 2 2.803 4.170 3.076 1.00 99.99 H new ATOM 0 HA ASP A 2 5.248 4.334 1.675 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.473 1.947 2.291 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.076 2.989 3.642 1.00 99.99 H new ATOM 21 N GLU A 3 2.815 2.889 0.059 1.00 99.99 N ATOM 22 CA GLU A 3 2.322 2.597 -1.293 1.00 99.99 C ATOM 23 C GLU A 3 1.216 3.628 -1.560 1.00 99.99 C ATOM 24 O GLU A 3 0.038 3.427 -1.247 1.00 99.99 O ATOM 25 CB GLU A 3 1.803 1.155 -1.349 1.00 99.99 C ATOM 26 CG GLU A 3 1.817 0.552 -2.756 1.00 99.99 C ATOM 27 CD GLU A 3 0.961 1.321 -3.763 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.252 1.031 -3.818 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.553 2.165 -4.470 1.00 99.99 O ATOM 0 H GLU A 3 2.091 2.845 0.776 1.00 99.99 H new ATOM 0 HA GLU A 3 3.098 2.672 -2.055 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.410 0.534 -0.691 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.784 1.129 -0.962 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.845 0.519 -3.117 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.464 -0.478 -2.704 1.00 99.99 H new ATOM 31 N ALA A 4 1.675 4.754 -2.106 1.00 99.99 N ATOM 32 CA ALA A 4 0.863 5.962 -2.337 1.00 99.99 C ATOM 33 C ALA A 4 -0.330 5.763 -3.283 1.00 99.99 C ATOM 34 O ALA A 4 -1.371 6.384 -3.070 1.00 99.99 O ATOM 35 CB ALA A 4 1.769 7.081 -2.858 1.00 99.99 C ATOM 0 H ALA A 4 2.643 4.860 -2.409 1.00 99.99 H new ATOM 0 HA ALA A 4 0.423 6.225 -1.375 1.00 99.99 H new ATOM 0 HB1 ALA A 4 1.175 7.979 -3.031 1.00 99.99 H new ATOM 0 HB2 ALA A 4 2.543 7.295 -2.121 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.234 6.767 -3.793 1.00 99.99 H new HETATM 37 N SEP A 5 -0.181 4.858 -4.258 1.00 99.99 N HETATM 38 CA SEP A 5 -1.217 4.571 -5.271 1.00 99.99 C HETATM 39 CB SEP A 5 -0.736 3.511 -6.270 1.00 99.99 C HETATM 40 C SEP A 5 -2.539 4.126 -4.632 1.00 99.99 C HETATM 41 O SEP A 5 -3.595 4.612 -5.036 1.00 99.99 O HETATM 0 HA SEP A 5 -1.399 5.503 -5.806 1.00 99.99 H new HETATM 0 H SEP A 5 0.714 4.369 -4.291 1.00 99.99 H new HETATM 43 N TPO A 6 -2.454 3.235 -3.639 1.00 99.99 N HETATM 44 CA TPO A 6 -3.626 2.903 -2.801 1.00 99.99 C HETATM 45 CB TPO A 6 -4.308 1.562 -3.144 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.394 0.335 -3.056 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.457 1.399 -2.305 1.00 99.99 O HETATM 48 C TPO A 6 -3.381 3.076 -1.296 1.00 99.99 C HETATM 49 O TPO A 6 -2.793 2.228 -0.620 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.562 0.451 -3.751 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.009 0.240 -2.041 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.960 -0.560 -3.314 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.594 1.617 -4.194 1.00 99.99 H new HETATM 0 HA TPO A 6 -4.356 3.664 -3.075 1.00 99.99 H new HETATM 51 N TPO A 7 -3.904 4.199 -0.812 1.00 99.99 N HETATM 52 CA TPO A 7 -3.858 4.570 0.614 1.00 99.99 C HETATM 53 CB TPO A 7 -3.208 5.958 0.792 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.977 7.107 0.125 1.00 99.99 C HETATM 55 OG1 TPO A 7 -3.011 6.217 2.185 1.00 99.99 O HETATM 56 C TPO A 7 -5.236 4.437 1.290 1.00 99.99 C HETATM 57 O TPO A 7 -5.301 4.211 2.499 1.00 99.99 O HETATM 0 HG23 TPO A 7 -4.047 6.924 -0.947 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.979 7.168 0.549 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -3.451 8.046 0.299 1.00 99.99 H new HETATM 0 HB TPO A 7 -2.250 5.921 0.274 1.00 99.99 H new HETATM 0 HA TPO A 7 -3.219 3.859 1.137 1.00 99.99 H new ATOM 59 N VAL A 8 -6.307 4.561 0.497 1.00 99.99 N ATOM 60 CA VAL A 8 -7.703 4.357 0.938 1.00 99.99 C ATOM 61 C VAL A 8 -7.858 2.881 1.349 1.00 99.99 C ATOM 62 O VAL A 8 -8.035 2.595 2.533 1.00 99.99 O ATOM 63 CB VAL A 8 -8.702 4.769 -0.167 1.00 99.99 C ATOM 64 CG1 VAL A 8 -10.158 4.610 0.289 1.00 99.99 C ATOM 65 CG2 VAL A 8 -8.491 6.220 -0.618 1.00 99.99 C ATOM 0 H VAL A 8 -6.232 4.811 -0.489 1.00 99.99 H new ATOM 0 HA VAL A 8 -7.929 4.992 1.794 1.00 99.99 H new ATOM 0 HB VAL A 8 -8.509 4.098 -1.004 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -10.827 4.910 -0.518 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -10.347 3.568 0.548 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -10.337 5.238 1.161 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -9.214 6.468 -1.395 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -8.628 6.889 0.232 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -7.481 6.336 -1.011 1.00 99.99 H new HETATM 67 N SEP A 9 -7.791 1.992 0.354 1.00 99.99 N HETATM 68 CA SEP A 9 -7.815 0.537 0.576 1.00 99.99 C HETATM 69 CB SEP A 9 -8.647 -0.161 -0.511 1.00 99.99 C HETATM 70 C SEP A 9 -6.367 0.031 0.672 1.00 99.99 C HETATM 71 O SEP A 9 -5.822 -0.628 -0.215 1.00 99.99 O HETATM 0 HA SEP A 9 -8.308 0.295 1.517 1.00 99.99 H new HETATM 0 H SEP A 9 -8.288 2.395 -0.440 1.00 99.99 H new ATOM 73 N LYS A 10 -5.812 0.311 1.850 1.00 99.99 N ATOM 74 CA LYS A 10 -4.397 0.033 2.158 1.00 99.99 C ATOM 75 C LYS A 10 -4.244 -1.271 2.959 1.00 99.99 C ATOM 76 O LYS A 10 -4.444 -1.325 4.169 1.00 99.99 O ATOM 77 CB LYS A 10 -3.793 1.270 2.832 1.00 99.99 C ATOM 78 CG LYS A 10 -2.267 1.211 2.788 1.00 99.99 C ATOM 79 CD LYS A 10 -1.629 2.599 2.877 1.00 99.99 C ATOM 80 CE LYS A 10 -0.102 2.515 2.784 1.00 99.99 C ATOM 81 NZ LYS A 10 0.349 1.882 1.533 1.00 99.99 N ATOM 0 H LYS A 10 -6.324 0.737 2.622 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.830 -0.147 1.244 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -4.143 2.172 2.330 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -4.131 1.329 3.867 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.906 0.594 3.611 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.951 0.727 1.864 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -2.011 3.229 2.074 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -1.913 3.073 3.817 1.00 99.99 H new ATOM 0 HE2 LYS A 10 0.319 3.518 2.853 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.281 1.949 3.633 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.351 1.617 1.620 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.220 1.031 1.350 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 0.235 2.551 0.745 1.00 99.99 H new HETATM 86 N TPO A 11 -4.006 -2.336 2.197 1.00 99.99 N HETATM 87 CA TPO A 11 -3.923 -3.721 2.710 1.00 99.99 C HETATM 88 CB TPO A 11 -4.523 -4.672 1.660 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.043 -4.516 1.530 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.844 -4.461 0.413 1.00 99.99 O HETATM 91 C TPO A 11 -2.471 -4.165 2.948 1.00 99.99 C HETATM 92 O TPO A 11 -1.518 -3.494 2.548 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.514 -4.733 2.489 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.280 -3.494 1.232 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.417 -5.209 0.776 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.371 -5.702 1.982 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.463 -3.753 3.656 1.00 99.99 H new HETATM 0 H TPO A 11 -4.415 -2.155 1.280 1.00 99.99 H new ATOM 94 N GLU A 12 -2.343 -5.397 3.449 1.00 99.99 N ATOM 95 CA GLU A 12 -1.044 -6.075 3.609 1.00 99.99 C ATOM 96 C GLU A 12 -0.328 -6.262 2.260 1.00 99.99 C ATOM 97 O GLU A 12 0.886 -6.088 2.203 1.00 99.99 O ATOM 98 CB GLU A 12 -1.252 -7.416 4.332 1.00 99.99 C ATOM 99 CG GLU A 12 0.044 -8.186 4.627 1.00 99.99 C ATOM 100 CD GLU A 12 1.040 -7.381 5.468 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.924 -7.453 6.711 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.904 -6.722 4.850 1.00 99.99 O ATOM 0 H GLU A 12 -3.137 -5.958 3.757 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.394 -5.445 4.217 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.772 -7.231 5.272 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -1.904 -8.045 3.725 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.200 -9.111 5.150 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.516 -8.467 3.685 1.00 99.99 H new HETATM 104 N TPO A 13 -1.088 -6.564 1.201 1.00 99.99 N HETATM 105 CA TPO A 13 -0.548 -6.692 -0.170 1.00 99.99 C HETATM 106 CB TPO A 13 -1.534 -7.366 -1.139 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.683 -8.858 -0.830 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.801 -6.702 -1.140 1.00 99.99 O HETATM 109 C TPO A 13 -0.049 -5.355 -0.745 1.00 99.99 C HETATM 110 O TPO A 13 0.910 -5.341 -1.514 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.714 -9.348 -0.925 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.055 -8.984 0.187 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.386 -9.306 -1.532 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.121 -7.279 -2.144 1.00 99.99 H new HETATM 0 HA TPO A 13 0.317 -7.348 -0.073 1.00 99.99 H new HETATM 0 H TPO A 13 -2.024 -6.908 1.414 1.00 99.99 H new HETATM 112 N SEP A 14 -0.717 -4.263 -0.356 1.00 99.99 N HETATM 113 CA SEP A 14 -0.284 -2.886 -0.659 1.00 99.99 C HETATM 114 CB SEP A 14 -1.364 -1.899 -0.194 1.00 99.99 C HETATM 115 C SEP A 14 1.067 -2.587 0.014 1.00 99.99 C HETATM 116 O SEP A 14 1.929 -1.982 -0.617 1.00 99.99 O HETATM 0 HA SEP A 14 -0.149 -2.776 -1.735 1.00 99.99 H new HETATM 0 H SEP A 14 -1.617 -4.427 0.096 1.00 99.99 H new ATOM 118 N GLN A 15 1.253 -3.098 1.236 1.00 99.99 N ATOM 119 CA GLN A 15 2.514 -2.989 1.996 1.00 99.99 C ATOM 120 C GLN A 15 3.658 -3.784 1.347 1.00 99.99 C ATOM 121 O GLN A 15 4.820 -3.413 1.499 1.00 99.99 O ATOM 122 CB GLN A 15 2.351 -3.475 3.444 1.00 99.99 C ATOM 123 CG GLN A 15 1.222 -2.811 4.244 1.00 99.99 C ATOM 124 CD GLN A 15 1.284 -1.282 4.226 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.462 -0.712 3.351 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.055 -0.661 4.955 1.00 99.99 N flip ATOM 0 H GLN A 15 0.525 -3.607 1.736 1.00 99.99 H new ATOM 0 HA GLN A 15 2.766 -1.929 1.989 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.177 -4.551 3.430 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.291 -3.311 3.971 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.262 -3.133 3.840 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.266 -3.157 5.277 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.659 -1.164 5.605 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.090 0.357 4.910 1.00 99.99 H new ATOM 130 N VAL A 16 3.302 -4.885 0.677 1.00 99.99 N ATOM 131 CA VAL A 16 4.243 -5.775 -0.032 1.00 99.99 C ATOM 132 C VAL A 16 4.913 -5.052 -1.216 1.00 99.99 C ATOM 133 O VAL A 16 6.109 -5.241 -1.439 1.00 99.99 O ATOM 134 CB VAL A 16 3.529 -7.082 -0.451 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.405 -8.017 -1.294 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.081 -7.874 0.780 1.00 99.99 C ATOM 0 H VAL A 16 2.332 -5.194 0.608 1.00 99.99 H new ATOM 0 HA VAL A 16 5.050 -6.051 0.647 1.00 99.99 H new ATOM 0 HB VAL A 16 2.680 -6.758 -1.054 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.839 -8.912 -1.551 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.709 -7.505 -2.207 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.290 -8.299 -0.724 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.581 -8.789 0.462 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.951 -8.127 1.386 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.391 -7.270 1.370 1.00 99.99 H new ATOM 138 N ALA A 17 4.156 -4.187 -1.898 1.00 99.99 N ATOM 139 CA ALA A 17 4.634 -3.475 -3.096 1.00 99.99 C ATOM 140 C ALA A 17 5.868 -2.574 -2.869 1.00 99.99 C ATOM 141 O ALA A 17 6.727 -2.578 -3.750 1.00 99.99 O ATOM 142 CB ALA A 17 3.476 -2.738 -3.782 1.00 99.99 C ATOM 0 H ALA A 17 3.196 -3.958 -1.639 1.00 99.99 H new ATOM 0 HA ALA A 17 5.005 -4.243 -3.775 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.848 -2.218 -4.665 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.712 -3.457 -4.079 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.044 -2.015 -3.090 1.00 99.99 H new ATOM 144 N PRO A 18 5.996 -1.833 -1.752 1.00 99.99 N ATOM 145 CA PRO A 18 7.286 -1.213 -1.384 1.00 99.99 C ATOM 146 C PRO A 18 8.209 -2.148 -0.581 1.00 99.99 C ATOM 147 O PRO A 18 9.411 -2.183 -0.839 1.00 99.99 O ATOM 148 CB PRO A 18 6.914 0.051 -0.606 1.00 99.99 C ATOM 149 CG PRO A 18 5.590 -0.319 0.060 1.00 99.99 C ATOM 150 CD PRO A 18 4.905 -1.196 -0.987 1.00 99.99 C ATOM 0 HA PRO A 18 7.874 -0.985 -2.273 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.676 0.308 0.130 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.805 0.911 -1.266 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.746 -0.856 0.995 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.997 0.565 0.295 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.269 -1.945 -0.515 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.266 -0.600 -1.639 1.00 99.99 H new ATOM 151 N ALA A 19 7.620 -2.906 0.349 1.00 99.99 N ATOM 152 CA ALA A 19 8.346 -3.824 1.239 1.00 99.99 C ATOM 153 C ALA A 19 7.782 -5.245 1.097 1.00 99.99 C ATOM 154 O ALA A 19 8.361 -5.985 0.275 1.00 99.99 O ATOM 155 CB ALA A 19 8.273 -3.302 2.679 1.00 99.99 C ATOM 0 H ALA A 19 6.613 -2.901 0.509 1.00 99.99 H new ATOM 0 HA ALA A 19 9.399 -3.869 0.960 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.811 -3.982 3.340 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.726 -2.312 2.730 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.231 -3.241 2.992 1.00 99.99 H new TER 157 ALA A 19