USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, 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 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+ -173:sc= 0 (180deg=-0.0462) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.961 (180deg=-1.5) USER MOD Single : A 15 GLN : amide:sc= 0.0285 K(o=0.028,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.012 7.560 1.372 1.00 99.99 N ATOM 2 CA ASP A 1 2.258 7.932 0.673 1.00 99.99 C ATOM 3 C ASP A 1 3.205 6.739 0.489 1.00 99.99 C ATOM 4 O ASP A 1 3.767 6.578 -0.593 1.00 99.99 O ATOM 5 CB ASP A 1 2.990 9.043 1.436 1.00 99.99 C ATOM 6 CG ASP A 1 2.249 10.386 1.451 1.00 99.99 C ATOM 7 OD1 ASP A 1 1.688 10.755 0.395 1.00 99.99 O ATOM 8 OD2 ASP A 1 2.262 11.016 2.530 1.00 99.99 O ATOM 0 H1 ASP A 1 0.357 8.368 1.367 1.00 99.99 H new ATOM 0 H2 ASP A 1 0.570 6.753 0.888 1.00 99.99 H new ATOM 0 H3 ASP A 1 1.230 7.297 2.354 1.00 99.99 H new ATOM 0 HA ASP A 1 1.967 8.287 -0.316 1.00 99.99 H new ATOM 0 HB2 ASP A 1 3.151 8.718 2.464 1.00 99.99 H new ATOM 0 HB3 ASP A 1 3.974 9.188 0.990 1.00 99.99 H new ATOM 12 N ASP A 2 3.316 5.907 1.532 1.00 99.99 N ATOM 13 CA ASP A 2 4.232 4.747 1.569 1.00 99.99 C ATOM 14 C ASP A 2 3.972 3.730 0.446 1.00 99.99 C ATOM 15 O ASP A 2 4.917 3.125 -0.061 1.00 99.99 O ATOM 16 CB ASP A 2 4.226 4.090 2.956 1.00 99.99 C ATOM 17 CG ASP A 2 2.851 3.593 3.415 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.136 4.399 4.050 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.553 2.416 3.125 1.00 99.99 O ATOM 0 H ASP A 2 2.769 6.017 2.386 1.00 99.99 H new ATOM 0 HA ASP A 2 5.234 5.133 1.382 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.919 3.249 2.949 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.602 4.807 3.686 1.00 99.99 H new ATOM 21 N GLU A 3 2.694 3.533 0.117 1.00 99.99 N ATOM 22 CA GLU A 3 2.287 2.864 -1.126 1.00 99.99 C ATOM 23 C GLU A 3 1.321 3.834 -1.820 1.00 99.99 C ATOM 24 O GLU A 3 0.109 3.823 -1.596 1.00 99.99 O ATOM 25 CB GLU A 3 1.648 1.505 -0.811 1.00 99.99 C ATOM 26 CG GLU A 3 1.651 0.551 -2.010 1.00 99.99 C ATOM 27 CD GLU A 3 0.811 1.025 -3.199 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.409 0.759 -3.175 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.423 1.608 -4.118 1.00 99.99 O ATOM 0 H GLU A 3 1.912 3.831 0.701 1.00 99.99 H new ATOM 0 HA GLU A 3 3.129 2.643 -1.782 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.184 1.041 0.017 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.621 1.660 -0.480 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.679 0.408 -2.342 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.282 -0.422 -1.685 1.00 99.99 H new ATOM 31 N ALA A 4 1.923 4.659 -2.676 1.00 99.99 N ATOM 32 CA ALA A 4 1.275 5.820 -3.319 1.00 99.99 C ATOM 33 C ALA A 4 -0.028 5.524 -4.076 1.00 99.99 C ATOM 34 O ALA A 4 -0.934 6.359 -4.063 1.00 99.99 O ATOM 35 CB ALA A 4 2.285 6.491 -4.255 1.00 99.99 C ATOM 0 H ALA A 4 2.898 4.543 -2.953 1.00 99.99 H new ATOM 0 HA ALA A 4 0.971 6.478 -2.505 1.00 99.99 H new ATOM 0 HB1 ALA A 4 1.819 7.351 -4.737 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.150 6.822 -3.680 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.606 5.779 -5.015 1.00 99.99 H new HETATM 37 N SEP A 5 -0.129 4.324 -4.654 1.00 99.99 N HETATM 38 CA SEP A 5 -1.289 3.889 -5.458 1.00 99.99 C HETATM 39 CB SEP A 5 -1.029 2.507 -6.067 1.00 99.99 C HETATM 40 C SEP A 5 -2.622 3.866 -4.693 1.00 99.99 C HETATM 41 O SEP A 5 -3.661 4.139 -5.294 1.00 99.99 O HETATM 0 HA SEP A 5 -1.395 4.642 -6.239 1.00 99.99 H new HETATM 0 H SEP A 5 0.690 3.721 -4.572 1.00 99.99 H new HETATM 43 N TPO A 6 -2.575 3.559 -3.394 1.00 99.99 N HETATM 44 CA TPO A 6 -3.789 3.454 -2.562 1.00 99.99 C HETATM 45 CB TPO A 6 -4.093 1.975 -2.255 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.094 1.321 -1.296 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.423 1.859 -1.744 1.00 99.99 O HETATM 48 C TPO A 6 -3.725 4.338 -1.303 1.00 99.99 C HETATM 49 O TPO A 6 -2.650 4.728 -0.844 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.094 1.361 -1.729 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.099 1.855 -0.346 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -3.376 0.281 -1.130 1.00 99.99 H new HETATM 0 HB TPO A 6 -3.996 1.433 -3.196 1.00 99.99 H new HETATM 0 HA TPO A 6 -4.629 3.850 -3.133 1.00 99.99 H new HETATM 51 N TPO A 7 -4.923 4.647 -0.805 1.00 99.99 N HETATM 52 CA TPO A 7 -5.132 5.446 0.417 1.00 99.99 C HETATM 53 CB TPO A 7 -5.689 6.852 0.081 1.00 99.99 C HETATM 54 CG2 TPO A 7 -6.893 6.879 -0.872 1.00 99.99 C HETATM 55 OG1 TPO A 7 -5.964 7.572 1.288 1.00 99.99 O HETATM 56 C TPO A 7 -5.927 4.645 1.468 1.00 99.99 C HETATM 57 O TPO A 7 -5.313 3.995 2.314 1.00 99.99 O HETATM 0 HG23 TPO A 7 -6.615 6.425 -1.823 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -7.719 6.320 -0.431 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -7.202 7.911 -1.039 1.00 99.99 H new HETATM 0 HB TPO A 7 -4.899 7.348 -0.482 1.00 99.99 H new HETATM 0 HA TPO A 7 -4.172 5.647 0.893 1.00 99.99 H new ATOM 59 N VAL A 8 -7.259 4.651 1.354 1.00 99.99 N ATOM 60 CA VAL A 8 -8.193 4.024 2.313 1.00 99.99 C ATOM 61 C VAL A 8 -8.006 2.496 2.339 1.00 99.99 C ATOM 62 O VAL A 8 -7.859 1.928 3.421 1.00 99.99 O ATOM 63 CB VAL A 8 -9.654 4.417 1.987 1.00 99.99 C ATOM 64 CG1 VAL A 8 -10.665 3.805 2.967 1.00 99.99 C ATOM 65 CG2 VAL A 8 -9.847 5.939 1.997 1.00 99.99 C ATOM 0 H VAL A 8 -7.736 5.102 0.574 1.00 99.99 H new ATOM 0 HA VAL A 8 -7.967 4.397 3.312 1.00 99.99 H new ATOM 0 HB VAL A 8 -9.840 4.021 0.989 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -11.673 4.114 2.690 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -10.596 2.718 2.930 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -10.445 4.148 3.978 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -10.885 6.176 1.764 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -9.598 6.331 2.983 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -9.195 6.393 1.251 1.00 99.99 H new HETATM 67 N SEP A 9 -8.059 1.882 1.154 1.00 99.99 N HETATM 68 CA SEP A 9 -7.908 0.425 0.978 1.00 99.99 C HETATM 69 CB SEP A 9 -8.580 0.005 -0.338 1.00 99.99 C HETATM 70 C SEP A 9 -6.421 0.037 1.013 1.00 99.99 C HETATM 71 O SEP A 9 -5.824 -0.379 0.018 1.00 99.99 O HETATM 0 HA SEP A 9 -8.397 -0.104 1.796 1.00 99.99 H new HETATM 0 H SEP A 9 -8.552 2.432 0.450 1.00 99.99 H new ATOM 73 N LYS A 10 -5.889 0.049 2.234 1.00 99.99 N ATOM 74 CA LYS A 10 -4.457 -0.175 2.465 1.00 99.99 C ATOM 75 C LYS A 10 -4.276 -1.515 3.181 1.00 99.99 C ATOM 76 O LYS A 10 -4.433 -1.648 4.395 1.00 99.99 O ATOM 77 CB LYS A 10 -3.875 1.008 3.240 1.00 99.99 C ATOM 78 CG LYS A 10 -2.404 1.170 2.869 1.00 99.99 C ATOM 79 CD LYS A 10 -1.894 2.560 3.252 1.00 99.99 C ATOM 80 CE LYS A 10 -0.597 2.888 2.510 1.00 99.99 C ATOM 81 NZ LYS A 10 -0.811 2.941 1.057 1.00 99.99 N ATOM 0 H LYS A 10 -6.428 0.212 3.084 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.909 -0.233 1.525 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -4.425 1.919 3.005 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -3.977 0.842 4.312 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -1.811 0.408 3.376 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -2.276 1.014 1.798 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -2.652 3.308 3.017 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -1.724 2.606 4.328 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -0.209 3.845 2.858 1.00 99.99 H new ATOM 0 HE3 LYS A 10 0.157 2.136 2.741 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 0.016 3.375 0.600 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.943 1.977 0.690 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -1.658 3.509 0.851 1.00 99.99 H new HETATM 86 N TPO A 11 -4.020 -2.496 2.324 1.00 99.99 N HETATM 87 CA TPO A 11 -3.910 -3.923 2.677 1.00 99.99 C HETATM 88 CB TPO A 11 -4.479 -4.777 1.530 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.007 -4.699 1.465 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.884 -4.402 0.283 1.00 99.99 O HETATM 91 C TPO A 11 -2.451 -4.315 2.945 1.00 99.99 C HETATM 92 O TPO A 11 -1.541 -3.493 2.841 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.430 -5.061 2.402 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.312 -3.665 1.304 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.368 -5.316 0.642 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.224 -5.817 1.732 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.480 -4.100 3.589 1.00 99.99 H new HETATM 0 H TPO A 11 -4.427 -2.222 1.430 1.00 99.99 H new ATOM 94 N GLU A 12 -2.279 -5.567 3.374 1.00 99.99 N ATOM 95 CA GLU A 12 -0.950 -6.184 3.511 1.00 99.99 C ATOM 96 C GLU A 12 -0.260 -6.304 2.142 1.00 99.99 C ATOM 97 O GLU A 12 0.938 -6.038 2.063 1.00 99.99 O ATOM 98 CB GLU A 12 -1.066 -7.547 4.207 1.00 99.99 C ATOM 99 CG GLU A 12 0.286 -8.227 4.481 1.00 99.99 C ATOM 100 CD GLU A 12 1.215 -7.380 5.359 1.00 99.99 C ATOM 101 OE1 GLU A 12 1.124 -7.537 6.595 1.00 99.99 O ATOM 102 OE2 GLU A 12 1.998 -6.600 4.772 1.00 99.99 O ATOM 0 H GLU A 12 -3.049 -6.182 3.636 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.327 -5.542 4.134 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.594 -7.417 5.152 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -1.675 -8.208 3.590 1.00 99.99 H new ATOM 0 HG2 GLU A 12 0.112 -9.187 4.967 1.00 99.99 H new ATOM 0 HG3 GLU A 12 0.781 -8.435 3.532 1.00 99.99 H new HETATM 104 N TPO A 13 -1.030 -6.628 1.098 1.00 99.99 N HETATM 105 CA TPO A 13 -0.529 -6.700 -0.293 1.00 99.99 C HETATM 106 CB TPO A 13 -1.547 -7.331 -1.257 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.710 -8.832 -1.002 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.803 -6.647 -1.212 1.00 99.99 O HETATM 109 C TPO A 13 -0.060 -5.336 -0.820 1.00 99.99 C HETATM 110 O TPO A 13 0.891 -5.274 -1.598 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.751 -9.331 -1.140 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.058 -8.992 0.018 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.437 -9.243 -1.702 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.153 -7.219 -2.267 1.00 99.99 H new HETATM 0 HA TPO A 13 0.339 -7.358 -0.255 1.00 99.99 H new HETATM 0 H TPO A 13 -1.961 -6.978 1.323 1.00 99.99 H new HETATM 112 N SEP A 14 -0.731 -4.274 -0.361 1.00 99.99 N HETATM 113 CA SEP A 14 -0.314 -2.878 -0.584 1.00 99.99 C HETATM 114 CB SEP A 14 -1.328 -1.943 0.086 1.00 99.99 C HETATM 115 C SEP A 14 1.092 -2.657 -0.012 1.00 99.99 C HETATM 116 O SEP A 14 1.984 -2.249 -0.751 1.00 99.99 O HETATM 0 HA SEP A 14 -0.283 -2.663 -1.652 1.00 99.99 H new HETATM 0 H SEP A 14 -1.579 -4.474 0.170 1.00 99.99 H new ATOM 118 N GLN A 15 1.288 -3.082 1.236 1.00 99.99 N ATOM 119 CA GLN A 15 2.558 -2.924 1.970 1.00 99.99 C ATOM 120 C GLN A 15 3.700 -3.779 1.392 1.00 99.99 C ATOM 121 O GLN A 15 4.867 -3.438 1.572 1.00 99.99 O ATOM 122 CB GLN A 15 2.372 -3.226 3.465 1.00 99.99 C ATOM 123 CG GLN A 15 1.210 -2.473 4.134 1.00 99.99 C ATOM 124 CD GLN A 15 1.182 -0.966 3.855 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.526 -0.508 2.919 1.00 99.99 O ATOM 126 NE2 GLN A 15 1.879 -0.215 4.702 1.00 99.99 N ATOM 0 H GLN A 15 0.564 -3.553 1.779 1.00 99.99 H new ATOM 0 HA GLN A 15 2.849 -1.881 1.849 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.211 -4.297 3.588 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.296 -2.980 3.989 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.270 -2.909 3.797 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.266 -2.629 5.211 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.404 -0.653 5.459 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.889 0.799 4.595 1.00 99.99 H new ATOM 130 N VAL A 16 3.337 -4.887 0.737 1.00 99.99 N ATOM 131 CA VAL A 16 4.270 -5.786 0.028 1.00 99.99 C ATOM 132 C VAL A 16 4.916 -5.077 -1.179 1.00 99.99 C ATOM 133 O VAL A 16 6.111 -5.254 -1.415 1.00 99.99 O ATOM 134 CB VAL A 16 3.552 -7.102 -0.355 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.396 -8.032 -1.237 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.181 -7.894 0.902 1.00 99.99 C ATOM 0 H VAL A 16 2.366 -5.195 0.680 1.00 99.99 H new ATOM 0 HA VAL A 16 5.090 -6.050 0.695 1.00 99.99 H new ATOM 0 HB VAL A 16 2.672 -6.791 -0.918 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.827 -8.933 -1.464 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.651 -7.520 -2.165 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.310 -8.304 -0.709 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.677 -8.817 0.615 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.085 -8.133 1.461 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.516 -7.296 1.526 1.00 99.99 H new ATOM 138 N ALA A 17 4.133 -4.239 -1.868 1.00 99.99 N ATOM 139 CA ALA A 17 4.574 -3.526 -3.081 1.00 99.99 C ATOM 140 C ALA A 17 5.801 -2.606 -2.887 1.00 99.99 C ATOM 141 O ALA A 17 6.607 -2.550 -3.815 1.00 99.99 O ATOM 142 CB ALA A 17 3.393 -2.800 -3.737 1.00 99.99 C ATOM 0 H ALA A 17 3.170 -4.033 -1.602 1.00 99.99 H new ATOM 0 HA ALA A 17 4.936 -4.294 -3.764 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.737 -2.279 -4.631 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.627 -3.525 -4.012 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.974 -2.079 -3.035 1.00 99.99 H new ATOM 144 N PRO A 18 5.963 -1.893 -1.756 1.00 99.99 N ATOM 145 CA PRO A 18 7.263 -1.278 -1.423 1.00 99.99 C ATOM 146 C PRO A 18 8.193 -2.185 -0.596 1.00 99.99 C ATOM 147 O PRO A 18 9.403 -2.173 -0.818 1.00 99.99 O ATOM 148 CB PRO A 18 6.911 0.017 -0.687 1.00 99.99 C ATOM 149 CG PRO A 18 5.601 -0.320 0.021 1.00 99.99 C ATOM 150 CD PRO A 18 4.892 -1.236 -0.979 1.00 99.99 C ATOM 0 HA PRO A 18 7.842 -1.096 -2.328 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.689 0.300 0.022 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.791 0.851 -1.378 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.775 -0.821 0.973 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.016 0.575 0.233 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.275 -1.972 -0.464 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.231 -0.665 -1.631 1.00 99.99 H new ATOM 151 N ALA A 19 7.609 -2.966 0.317 1.00 99.99 N ATOM 152 CA ALA A 19 8.351 -3.846 1.233 1.00 99.99 C ATOM 153 C ALA A 19 7.878 -5.297 1.076 1.00 99.99 C ATOM 154 O ALA A 19 8.550 -6.012 0.301 1.00 99.99 O ATOM 155 CB ALA A 19 8.199 -3.332 2.671 1.00 99.99 C ATOM 0 H ALA A 19 6.598 -3.008 0.445 1.00 99.99 H new ATOM 0 HA ALA A 19 9.413 -3.831 0.986 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.749 -3.984 3.350 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.596 -2.319 2.739 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.144 -3.328 2.946 1.00 99.99 H new TER 157 ALA A 19