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+ 164:sc= -1.09 (180deg=-1.99!) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.784 F(o=-2.3!,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.121 6.087 4.966 1.00 99.99 N ATOM 2 CA ASP A 1 2.232 5.886 3.505 1.00 99.99 C ATOM 3 C ASP A 1 3.530 5.246 2.961 1.00 99.99 C ATOM 4 O ASP A 1 4.576 5.886 2.865 1.00 99.99 O ATOM 5 CB ASP A 1 1.951 7.204 2.782 1.00 99.99 C ATOM 6 CG ASP A 1 0.455 7.329 2.511 1.00 99.99 C ATOM 7 OD1 ASP A 1 -0.268 7.841 3.394 1.00 99.99 O ATOM 8 OD2 ASP A 1 0.052 6.855 1.427 1.00 99.99 O ATOM 0 H1 ASP A 1 1.203 6.523 5.188 1.00 99.99 H new ATOM 0 H2 ASP A 1 2.194 5.169 5.449 1.00 99.99 H new ATOM 0 H3 ASP A 1 2.888 6.711 5.290 1.00 99.99 H new ATOM 0 HA ASP A 1 1.478 5.128 3.293 1.00 99.99 H new ATOM 0 HB2 ASP A 1 2.293 8.043 3.388 1.00 99.99 H new ATOM 0 HB3 ASP A 1 2.505 7.242 1.844 1.00 99.99 H new ATOM 12 N ASP A 2 3.438 3.939 2.720 1.00 99.99 N ATOM 13 CA ASP A 2 4.487 3.178 2.002 1.00 99.99 C ATOM 14 C ASP A 2 4.189 2.956 0.503 1.00 99.99 C ATOM 15 O ASP A 2 5.080 3.059 -0.335 1.00 99.99 O ATOM 16 CB ASP A 2 4.793 1.847 2.716 1.00 99.99 C ATOM 17 CG ASP A 2 3.560 0.957 2.905 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.828 1.250 3.874 1.00 99.99 O ATOM 19 OD2 ASP A 2 3.252 0.195 1.966 1.00 99.99 O ATOM 0 H ASP A 2 2.643 3.370 3.011 1.00 99.99 H new ATOM 0 HA ASP A 2 5.378 3.805 2.031 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.542 1.300 2.143 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.231 2.059 3.691 1.00 99.99 H new ATOM 21 N GLU A 3 2.907 2.796 0.181 1.00 99.99 N ATOM 22 CA GLU A 3 2.416 2.573 -1.185 1.00 99.99 C ATOM 23 C GLU A 3 1.500 3.756 -1.530 1.00 99.99 C ATOM 24 O GLU A 3 0.318 3.789 -1.182 1.00 99.99 O ATOM 25 CB GLU A 3 1.669 1.236 -1.217 1.00 99.99 C ATOM 26 CG GLU A 3 1.631 0.587 -2.605 1.00 99.99 C ATOM 27 CD GLU A 3 0.879 1.415 -3.648 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.358 1.262 -3.705 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.568 2.157 -4.381 1.00 99.99 O ATOM 0 H GLU A 3 2.160 2.818 0.876 1.00 99.99 H new ATOM 0 HA GLU A 3 3.220 2.520 -1.919 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.142 0.548 -0.516 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.648 1.392 -0.870 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.652 0.425 -2.949 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.162 -0.394 -2.525 1.00 99.99 H new ATOM 31 N ALA A 4 2.120 4.728 -2.191 1.00 99.99 N ATOM 32 CA ALA A 4 1.500 6.025 -2.543 1.00 99.99 C ATOM 33 C ALA A 4 0.175 5.946 -3.321 1.00 99.99 C ATOM 34 O ALA A 4 -0.746 6.704 -3.026 1.00 99.99 O ATOM 35 CB ALA A 4 2.516 6.870 -3.318 1.00 99.99 C ATOM 0 H ALA A 4 3.086 4.646 -2.508 1.00 99.99 H new ATOM 0 HA ALA A 4 1.229 6.487 -1.593 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.067 7.828 -3.581 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.396 7.040 -2.698 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.809 6.344 -4.227 1.00 99.99 H new HETATM 37 N SEP A 5 0.065 4.969 -4.225 1.00 99.99 N HETATM 38 CA SEP A 5 -1.140 4.757 -5.060 1.00 99.99 C HETATM 39 CB SEP A 5 -0.889 3.614 -6.053 1.00 99.99 C HETATM 40 C SEP A 5 -2.423 4.509 -4.243 1.00 99.99 C HETATM 41 O SEP A 5 -3.415 5.215 -4.420 1.00 99.99 O HETATM 0 HA SEP A 5 -1.316 5.685 -5.604 1.00 99.99 H new HETATM 0 H SEP A 5 0.892 4.388 -4.366 1.00 99.99 H new HETATM 43 N TPO A 6 -2.367 3.571 -3.295 1.00 99.99 N HETATM 44 CA TPO A 6 -3.510 3.290 -2.402 1.00 99.99 C HETATM 45 CB TPO A 6 -4.325 2.044 -2.803 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.537 0.727 -2.758 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.493 1.977 -1.975 1.00 99.99 O HETATM 48 C TPO A 6 -3.167 3.311 -0.909 1.00 99.99 C HETATM 49 O TPO A 6 -2.399 2.490 -0.399 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.691 0.786 -3.442 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.173 0.555 -1.745 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -4.187 -0.096 -3.055 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.599 2.161 -3.851 1.00 99.99 H new HETATM 0 HA TPO A 6 -4.172 4.142 -2.557 1.00 99.99 H new HETATM 51 N TPO A 7 -3.640 4.396 -0.301 1.00 99.99 N HETATM 52 CA TPO A 7 -3.587 4.610 1.162 1.00 99.99 C HETATM 53 CB TPO A 7 -2.926 5.965 1.496 1.00 99.99 C HETATM 54 CG2 TPO A 7 -3.676 7.189 0.956 1.00 99.99 C HETATM 55 OG1 TPO A 7 -2.727 6.072 2.907 1.00 99.99 O HETATM 56 C TPO A 7 -4.947 4.416 1.862 1.00 99.99 C HETATM 57 O TPO A 7 -5.016 3.804 2.926 1.00 99.99 O HETATM 0 HG23 TPO A 7 -3.739 7.127 -0.130 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -4.681 7.215 1.377 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -3.142 8.096 1.237 1.00 99.99 H new HETATM 0 HB TPO A 7 -1.966 5.971 0.979 1.00 99.99 H new HETATM 0 HA TPO A 7 -2.953 3.825 1.574 1.00 99.99 H new ATOM 59 N VAL A 8 -6.035 4.767 1.167 1.00 99.99 N ATOM 60 CA VAL A 8 -7.428 4.584 1.645 1.00 99.99 C ATOM 61 C VAL A 8 -7.722 3.089 1.892 1.00 99.99 C ATOM 62 O VAL A 8 -8.116 2.696 2.990 1.00 99.99 O ATOM 63 CB VAL A 8 -8.438 5.201 0.646 1.00 99.99 C ATOM 64 CG1 VAL A 8 -9.887 5.091 1.139 1.00 99.99 C ATOM 65 CG2 VAL A 8 -8.138 6.679 0.363 1.00 99.99 C ATOM 0 H VAL A 8 -5.982 5.193 0.242 1.00 99.99 H new ATOM 0 HA VAL A 8 -7.541 5.109 2.593 1.00 99.99 H new ATOM 0 HB VAL A 8 -8.325 4.623 -0.271 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -10.556 5.538 0.404 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -10.146 4.041 1.275 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -9.989 5.616 2.089 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -8.871 7.070 -0.342 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -8.191 7.245 1.293 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -7.139 6.772 -0.063 1.00 99.99 H new HETATM 67 N SEP A 9 -7.476 2.268 0.872 1.00 99.99 N HETATM 68 CA SEP A 9 -7.594 0.800 0.974 1.00 99.99 C HETATM 69 CB SEP A 9 -8.512 0.288 -0.148 1.00 99.99 C HETATM 70 C SEP A 9 -6.190 0.163 0.931 1.00 99.99 C HETATM 71 O SEP A 9 -5.816 -0.580 0.016 1.00 99.99 O HETATM 0 HA SEP A 9 -8.046 0.515 1.924 1.00 99.99 H new ATOM 73 N LYS A 10 -5.451 0.415 2.009 1.00 99.99 N ATOM 74 CA LYS A 10 -4.031 0.033 2.125 1.00 99.99 C ATOM 75 C LYS A 10 -3.884 -1.368 2.747 1.00 99.99 C ATOM 76 O LYS A 10 -3.661 -1.554 3.943 1.00 99.99 O ATOM 77 CB LYS A 10 -3.336 1.115 2.959 1.00 99.99 C ATOM 78 CG LYS A 10 -1.862 1.297 2.599 1.00 99.99 C ATOM 79 CD LYS A 10 -1.246 2.379 3.489 1.00 99.99 C ATOM 80 CE LYS A 10 0.179 2.761 3.073 1.00 99.99 C ATOM 81 NZ LYS A 10 0.197 3.472 1.789 1.00 99.99 N ATOM 0 H LYS A 10 -5.815 0.892 2.834 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.563 -0.029 1.142 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -3.857 2.062 2.820 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -3.417 0.858 4.015 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.327 0.357 2.729 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -1.765 1.576 1.550 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.877 3.267 3.460 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -1.235 2.029 4.521 1.00 99.99 H new ATOM 0 HE2 LYS A 10 0.627 3.389 3.843 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.790 1.862 3.000 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.114 3.947 1.668 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 0.054 2.793 1.014 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.564 4.180 1.774 1.00 99.99 H new HETATM 86 N TPO A 11 -4.081 -2.361 1.885 1.00 99.99 N HETATM 87 CA TPO A 11 -4.008 -3.800 2.230 1.00 99.99 C HETATM 88 CB TPO A 11 -4.583 -4.667 1.097 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.100 -4.495 0.965 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.918 -4.398 -0.143 1.00 99.99 O HETATM 91 C TPO A 11 -2.593 -4.291 2.574 1.00 99.99 C HETATM 92 O TPO A 11 -1.597 -3.630 2.281 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.582 -4.787 1.898 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.330 -3.452 0.749 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.468 -5.124 0.154 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.400 -5.710 1.357 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.610 -3.907 3.132 1.00 99.99 H new HETATM 0 H TPO A 11 -4.476 -2.070 0.991 1.00 99.99 H new ATOM 94 N GLU A 12 -2.516 -5.502 3.133 1.00 99.99 N ATOM 95 CA GLU A 12 -1.229 -6.194 3.369 1.00 99.99 C ATOM 96 C GLU A 12 -0.391 -6.328 2.080 1.00 99.99 C ATOM 97 O GLU A 12 0.776 -5.946 2.058 1.00 99.99 O ATOM 98 CB GLU A 12 -1.484 -7.564 4.018 1.00 99.99 C ATOM 99 CG GLU A 12 -0.207 -8.304 4.443 1.00 99.99 C ATOM 100 CD GLU A 12 0.627 -7.515 5.459 1.00 99.99 C ATOM 101 OE1 GLU A 12 0.335 -7.665 6.665 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.511 -6.762 5.000 1.00 99.99 O ATOM 0 H GLU A 12 -3.332 -6.034 3.435 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.640 -5.583 4.054 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.120 -7.427 4.893 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.037 -8.189 3.317 1.00 99.99 H new ATOM 0 HG2 GLU A 12 -0.478 -9.268 4.873 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.400 -8.507 3.561 1.00 99.99 H new HETATM 104 N TPO A 13 -1.053 -6.679 0.976 1.00 99.99 N HETATM 105 CA TPO A 13 -0.450 -6.670 -0.376 1.00 99.99 C HETATM 106 CB TPO A 13 -1.420 -7.239 -1.421 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.428 -8.769 -1.391 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.732 -6.705 -1.207 1.00 99.99 O HETATM 109 C TPO A 13 0.055 -5.289 -0.824 1.00 99.99 C HETATM 110 O TPO A 13 1.134 -5.192 -1.406 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.427 -9.142 -1.606 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -1.739 -9.112 -0.404 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.124 -9.144 -2.141 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.082 -6.940 -2.413 1.00 99.99 H new HETATM 0 HA TPO A 13 0.427 -7.314 -0.303 1.00 99.99 H new HETATM 0 H TPO A 13 -1.999 -7.035 1.110 1.00 99.99 H new HETATM 112 N SEP A 14 -0.652 -4.229 -0.418 1.00 99.99 N HETATM 113 CA SEP A 14 -0.223 -2.830 -0.642 1.00 99.99 C HETATM 114 CB SEP A 14 -1.320 -1.841 -0.209 1.00 99.99 C HETATM 115 C SEP A 14 1.109 -2.525 0.067 1.00 99.99 C HETATM 116 O SEP A 14 2.035 -2.052 -0.586 1.00 99.99 O HETATM 0 HA SEP A 14 -0.059 -2.705 -1.712 1.00 99.99 H new HETATM 0 H SEP A 14 -1.572 -4.423 -0.023 1.00 99.99 H new ATOM 118 N GLN A 15 1.278 -3.063 1.280 1.00 99.99 N ATOM 119 CA GLN A 15 2.532 -2.968 2.066 1.00 99.99 C ATOM 120 C GLN A 15 3.702 -3.701 1.385 1.00 99.99 C ATOM 121 O GLN A 15 4.820 -3.188 1.299 1.00 99.99 O ATOM 122 CB GLN A 15 2.358 -3.567 3.474 1.00 99.99 C ATOM 123 CG GLN A 15 1.141 -3.074 4.267 1.00 99.99 C ATOM 124 CD GLN A 15 1.115 -1.554 4.433 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.364 -0.888 3.586 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 1.749 -0.968 5.298 1.00 99.99 N flip ATOM 0 H GLN A 15 0.543 -3.585 1.757 1.00 99.99 H new ATOM 0 HA GLN A 15 2.759 -1.904 2.132 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.292 -4.651 3.381 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.256 -3.351 4.053 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.230 -3.395 3.762 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.141 -3.542 5.251 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.329 -1.495 5.951 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.698 0.048 5.367 1.00 99.99 H new ATOM 130 N VAL A 16 3.390 -4.888 0.860 1.00 99.99 N ATOM 131 CA VAL A 16 4.325 -5.747 0.100 1.00 99.99 C ATOM 132 C VAL A 16 4.874 -5.048 -1.158 1.00 99.99 C ATOM 133 O VAL A 16 6.080 -5.092 -1.400 1.00 99.99 O ATOM 134 CB VAL A 16 3.664 -7.108 -0.227 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.593 -8.048 -1.007 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.230 -7.841 1.048 1.00 99.99 C ATOM 0 H VAL A 16 2.459 -5.296 0.949 1.00 99.99 H new ATOM 0 HA VAL A 16 5.191 -5.938 0.734 1.00 99.99 H new ATOM 0 HB VAL A 16 2.799 -6.864 -0.844 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.076 -8.986 -1.208 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.876 -7.580 -1.950 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.488 -8.246 -0.418 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.770 -8.793 0.782 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.101 -8.023 1.678 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.510 -7.230 1.592 1.00 99.99 H new ATOM 138 N ALA A 17 4.028 -4.273 -1.840 1.00 99.99 N ATOM 139 CA ALA A 17 4.376 -3.602 -3.110 1.00 99.99 C ATOM 140 C ALA A 17 5.615 -2.677 -3.088 1.00 99.99 C ATOM 141 O ALA A 17 6.260 -2.557 -4.133 1.00 99.99 O ATOM 142 CB ALA A 17 3.139 -2.905 -3.693 1.00 99.99 C ATOM 0 H ALA A 17 3.074 -4.087 -1.531 1.00 99.99 H new ATOM 0 HA ALA A 17 4.698 -4.405 -3.773 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.405 -2.413 -4.629 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.360 -3.644 -3.880 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.772 -2.162 -2.985 1.00 99.99 H new ATOM 144 N PRO A 18 5.904 -1.953 -1.989 1.00 99.99 N ATOM 145 CA PRO A 18 7.253 -1.395 -1.778 1.00 99.99 C ATOM 146 C PRO A 18 8.181 -2.313 -0.962 1.00 99.99 C ATOM 147 O PRO A 18 9.373 -2.378 -1.251 1.00 99.99 O ATOM 148 CB PRO A 18 7.024 -0.048 -1.089 1.00 99.99 C ATOM 149 CG PRO A 18 5.751 -0.282 -0.283 1.00 99.99 C ATOM 150 CD PRO A 18 4.923 -1.192 -1.191 1.00 99.99 C ATOM 0 HA PRO A 18 7.777 -1.288 -2.728 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.862 0.224 -0.448 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.901 0.758 -1.812 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.963 -0.755 0.676 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.233 0.653 -0.069 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.291 -1.860 -0.606 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.262 -0.609 -1.833 1.00 99.99 H new ATOM 151 N ALA A 19 7.646 -2.958 0.079 1.00 99.99 N ATOM 152 CA ALA A 19 8.416 -3.881 0.939 1.00 99.99 C ATOM 153 C ALA A 19 7.799 -5.292 1.068 1.00 99.99 C ATOM 154 O ALA A 19 8.360 -6.212 0.433 1.00 99.99 O ATOM 155 CB ALA A 19 8.646 -3.231 2.309 1.00 99.99 C ATOM 0 H ALA A 19 6.669 -2.860 0.355 1.00 99.99 H new ATOM 0 HA ALA A 19 9.374 -4.049 0.448 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.214 -3.911 2.944 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.203 -2.303 2.182 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.685 -3.016 2.776 1.00 99.99 H new TER 157 ALA A 19