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 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+ 170:sc= -2.23 (180deg=-2.69!) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.633 F(o=-0.11,f=0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.636 6.690 4.555 1.00 99.99 N ATOM 2 CA ASP A 1 2.759 6.678 3.090 1.00 99.99 C ATOM 3 C ASP A 1 4.006 5.901 2.652 1.00 99.99 C ATOM 4 O ASP A 1 5.120 6.428 2.628 1.00 99.99 O ATOM 5 CB ASP A 1 2.788 8.110 2.539 1.00 99.99 C ATOM 6 CG ASP A 1 1.400 8.752 2.487 1.00 99.99 C ATOM 7 OD1 ASP A 1 0.962 9.262 3.541 1.00 99.99 O ATOM 8 OD2 ASP A 1 0.812 8.721 1.385 1.00 99.99 O ATOM 0 H1 ASP A 1 1.785 7.222 4.828 1.00 99.99 H new ATOM 0 H2 ASP A 1 2.561 5.714 4.905 1.00 99.99 H new ATOM 0 H3 ASP A 1 3.475 7.143 4.970 1.00 99.99 H new ATOM 0 HA ASP A 1 1.886 6.171 2.680 1.00 99.99 H new ATOM 0 HB2 ASP A 1 3.443 8.721 3.160 1.00 99.99 H new ATOM 0 HB3 ASP A 1 3.217 8.101 1.537 1.00 99.99 H new ATOM 12 N ASP A 2 3.791 4.600 2.467 1.00 99.99 N ATOM 13 CA ASP A 2 4.805 3.721 1.836 1.00 99.99 C ATOM 14 C ASP A 2 4.434 3.270 0.409 1.00 99.99 C ATOM 15 O ASP A 2 5.286 3.229 -0.474 1.00 99.99 O ATOM 16 CB ASP A 2 5.166 2.518 2.726 1.00 99.99 C ATOM 17 CG ASP A 2 3.957 1.678 3.150 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.570 0.805 2.347 1.00 99.99 O ATOM 19 OD2 ASP A 2 3.310 2.110 4.128 1.00 99.99 O ATOM 0 H ASP A 2 2.932 4.122 2.739 1.00 99.99 H new ATOM 0 HA ASP A 2 5.695 4.342 1.735 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.870 1.881 2.191 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.677 2.879 3.619 1.00 99.99 H new ATOM 21 N GLU A 3 3.137 3.086 0.169 1.00 99.99 N ATOM 22 CA GLU A 3 2.604 2.696 -1.144 1.00 99.99 C ATOM 23 C GLU A 3 1.729 3.857 -1.641 1.00 99.99 C ATOM 24 O GLU A 3 0.524 3.926 -1.390 1.00 99.99 O ATOM 25 CB GLU A 3 1.815 1.390 -0.997 1.00 99.99 C ATOM 26 CG GLU A 3 1.739 0.596 -2.306 1.00 99.99 C ATOM 27 CD GLU A 3 1.006 1.320 -3.435 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.235 1.199 -3.471 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.712 1.949 -4.252 1.00 99.99 O ATOM 0 H GLU A 3 2.418 3.203 0.883 1.00 99.99 H new ATOM 0 HA GLU A 3 3.393 2.511 -1.872 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.281 0.773 -0.229 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.805 1.617 -0.655 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.751 0.363 -2.636 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.240 -0.354 -2.114 1.00 99.99 H new ATOM 31 N ALA A 4 2.401 4.741 -2.380 1.00 99.99 N ATOM 32 CA ALA A 4 1.855 6.034 -2.836 1.00 99.99 C ATOM 33 C ALA A 4 0.587 5.943 -3.698 1.00 99.99 C ATOM 34 O ALA A 4 -0.298 6.787 -3.548 1.00 99.99 O ATOM 35 CB ALA A 4 2.946 6.799 -3.587 1.00 99.99 C ATOM 0 H ALA A 4 3.360 4.581 -2.688 1.00 99.99 H new ATOM 0 HA ALA A 4 1.543 6.562 -1.935 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.551 7.756 -3.928 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.792 6.972 -2.922 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.273 6.215 -4.447 1.00 99.99 H new HETATM 37 N SEP A 5 0.489 4.892 -4.520 1.00 99.99 N HETATM 38 CA SEP A 5 -0.643 4.678 -5.442 1.00 99.99 C HETATM 39 CB SEP A 5 -0.394 3.416 -6.278 1.00 99.99 C HETATM 40 C SEP A 5 -1.975 4.595 -4.679 1.00 99.99 C HETATM 41 O SEP A 5 -2.891 5.360 -4.979 1.00 99.99 O HETATM 0 HA SEP A 5 -0.717 5.532 -6.115 1.00 99.99 H new HETATM 0 H SEP A 5 1.274 4.240 -4.516 1.00 99.99 H new HETATM 43 N TPO A 6 -2.036 3.697 -3.694 1.00 99.99 N HETATM 44 CA TPO A 6 -3.196 3.588 -2.795 1.00 99.99 C HETATM 45 CB TPO A 6 -4.098 2.387 -3.150 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.416 1.013 -3.109 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.257 2.413 -2.312 1.00 99.99 O HETATM 48 C TPO A 6 -2.749 3.665 -1.329 1.00 99.99 C HETATM 49 O TPO A 6 -2.306 2.688 -0.722 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.589 0.996 -3.819 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.036 0.825 -2.105 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -4.138 0.240 -3.374 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.370 2.510 -4.198 1.00 99.99 H new HETATM 0 HA TPO A 6 -3.848 4.449 -2.946 1.00 99.99 H new HETATM 51 N TPO A 7 -2.730 4.914 -0.864 1.00 99.99 N HETATM 52 CA TPO A 7 -2.430 5.256 0.539 1.00 99.99 C HETATM 53 CB TPO A 7 -1.729 6.628 0.644 1.00 99.99 C HETATM 54 CG2 TPO A 7 -2.506 7.798 0.025 1.00 99.99 C HETATM 55 OG1 TPO A 7 -1.419 6.897 2.016 1.00 99.99 O HETATM 56 C TPO A 7 -3.676 5.150 1.436 1.00 99.99 C HETATM 57 O TPO A 7 -3.568 4.711 2.580 1.00 99.99 O HETATM 0 HG23 TPO A 7 -2.665 7.608 -1.036 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -3.470 7.899 0.524 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -1.936 8.719 0.147 1.00 99.99 H new HETATM 0 HB TPO A 7 -0.819 6.553 0.049 1.00 99.99 H new HETATM 0 HA TPO A 7 -1.725 4.515 0.918 1.00 99.99 H new HETATM 0 H TPO A 7 -2.473 5.558 -1.612 1.00 99.99 H new ATOM 59 N VAL A 8 -4.832 5.505 0.868 1.00 99.99 N ATOM 60 CA VAL A 8 -6.145 5.444 1.540 1.00 99.99 C ATOM 61 C VAL A 8 -6.467 3.981 1.897 1.00 99.99 C ATOM 62 O VAL A 8 -6.855 3.698 3.029 1.00 99.99 O ATOM 63 CB VAL A 8 -7.242 6.067 0.646 1.00 99.99 C ATOM 64 CG1 VAL A 8 -8.616 6.070 1.327 1.00 99.99 C ATOM 65 CG2 VAL A 8 -6.904 7.507 0.241 1.00 99.99 C ATOM 0 H VAL A 8 -4.889 5.850 -0.090 1.00 99.99 H new ATOM 0 HA VAL A 8 -6.111 6.025 2.461 1.00 99.99 H new ATOM 0 HB VAL A 8 -7.282 5.437 -0.242 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -9.352 6.517 0.659 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -8.910 5.046 1.557 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -8.564 6.649 2.249 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -7.702 7.905 -0.386 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -6.804 8.122 1.135 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -5.966 7.518 -0.314 1.00 99.99 H new HETATM 67 N SEP A 9 -6.205 3.084 0.943 1.00 99.99 N HETATM 68 CA SEP A 9 -6.389 1.639 1.130 1.00 99.99 C HETATM 69 CB SEP A 9 -7.296 1.080 0.025 1.00 99.99 C HETATM 70 C SEP A 9 -5.004 0.981 1.128 1.00 99.99 C HETATM 71 O SEP A 9 -4.392 0.746 0.086 1.00 99.99 O HETATM 0 HA SEP A 9 -6.879 1.426 2.080 1.00 99.99 H new ATOM 73 N LYS A 10 -4.502 0.817 2.350 1.00 99.99 N ATOM 74 CA LYS A 10 -3.206 0.174 2.599 1.00 99.99 C ATOM 75 C LYS A 10 -3.413 -1.200 3.243 1.00 99.99 C ATOM 76 O LYS A 10 -3.363 -1.378 4.462 1.00 99.99 O ATOM 77 CB LYS A 10 -2.324 1.088 3.456 1.00 99.99 C ATOM 78 CG LYS A 10 -1.459 2.006 2.592 1.00 99.99 C ATOM 79 CD LYS A 10 -0.572 2.867 3.494 1.00 99.99 C ATOM 80 CE LYS A 10 0.695 3.348 2.783 1.00 99.99 C ATOM 81 NZ LYS A 10 0.441 4.276 1.675 1.00 99.99 N ATOM 0 H LYS A 10 -4.979 1.125 3.198 1.00 99.99 H new ATOM 0 HA LYS A 10 -2.689 0.014 1.653 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -2.952 1.690 4.112 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -1.684 0.481 4.097 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -0.842 1.413 1.916 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -2.091 2.641 1.972 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -1.141 3.730 3.840 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -0.293 2.294 4.378 1.00 99.99 H new ATOM 0 HE2 LYS A 10 1.345 3.835 3.510 1.00 99.99 H new ATOM 0 HE3 LYS A 10 1.236 2.482 2.402 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 1.340 4.688 1.354 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.006 3.763 0.888 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -0.192 5.036 1.997 1.00 99.99 H new HETATM 86 N TPO A 11 -3.723 -2.140 2.354 1.00 99.99 N HETATM 87 CA TPO A 11 -3.870 -3.573 2.675 1.00 99.99 C HETATM 88 CB TPO A 11 -4.621 -4.308 1.548 1.00 99.99 C HETATM 89 CG2 TPO A 11 -6.100 -3.910 1.502 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.983 -4.101 0.284 1.00 99.99 O HETATM 91 C TPO A 11 -2.496 -4.215 2.922 1.00 99.99 C HETATM 92 O TPO A 11 -1.459 -3.563 2.789 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.574 -4.161 2.451 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.183 -2.837 1.327 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.597 -4.448 0.695 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.582 -5.375 1.768 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.457 -3.661 3.589 1.00 99.99 H new HETATM 0 H TPO A 11 -4.099 -1.772 1.480 1.00 99.99 H new ATOM 94 N GLU A 12 -2.523 -5.495 3.305 1.00 99.99 N ATOM 95 CA GLU A 12 -1.306 -6.302 3.515 1.00 99.99 C ATOM 96 C GLU A 12 -0.486 -6.385 2.216 1.00 99.99 C ATOM 97 O GLU A 12 0.715 -6.122 2.240 1.00 99.99 O ATOM 98 CB GLU A 12 -1.716 -7.698 4.000 1.00 99.99 C ATOM 99 CG GLU A 12 -0.518 -8.543 4.447 1.00 99.99 C ATOM 100 CD GLU A 12 -0.960 -9.945 4.871 1.00 99.99 C ATOM 101 OE1 GLU A 12 -0.991 -10.823 3.981 1.00 99.99 O ATOM 102 OE2 GLU A 12 -1.253 -10.108 6.075 1.00 99.99 O ATOM 0 H GLU A 12 -3.388 -6.006 3.480 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.676 -5.832 4.270 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -2.416 -7.599 4.830 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -2.243 -8.217 3.199 1.00 99.99 H new ATOM 0 HG2 GLU A 12 0.203 -8.616 3.633 1.00 99.99 H new ATOM 0 HG3 GLU A 12 -0.012 -8.051 5.278 1.00 99.99 H new HETATM 104 N TPO A 13 -1.184 -6.641 1.104 1.00 99.99 N HETATM 105 CA TPO A 13 -0.593 -6.711 -0.249 1.00 99.99 C HETATM 106 CB TPO A 13 -1.588 -7.285 -1.271 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.799 -8.786 -1.063 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.827 -6.569 -1.245 1.00 99.99 O HETATM 109 C TPO A 13 -0.045 -5.362 -0.739 1.00 99.99 C HETATM 110 O TPO A 13 0.952 -5.335 -1.462 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.848 -9.306 -1.177 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -2.192 -8.963 -0.062 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.508 -9.160 -1.802 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.156 -7.155 -2.263 1.00 99.99 H new HETATM 0 HA TPO A 13 0.256 -7.390 -0.165 1.00 99.99 H new HETATM 0 H TPO A 13 -2.142 -6.955 1.259 1.00 99.99 H new HETATM 112 N SEP A 14 -0.708 -4.274 -0.333 1.00 99.99 N HETATM 113 CA SEP A 14 -0.278 -2.895 -0.628 1.00 99.99 C HETATM 114 CB SEP A 14 -1.343 -1.913 -0.126 1.00 99.99 C HETATM 115 C SEP A 14 1.088 -2.603 0.015 1.00 99.99 C HETATM 116 O SEP A 14 1.957 -2.046 -0.650 1.00 99.99 O HETATM 0 HA SEP A 14 -0.166 -2.775 -1.706 1.00 99.99 H new HETATM 0 H SEP A 14 -1.597 -4.441 0.138 1.00 99.99 H new ATOM 118 N GLN A 15 1.287 -3.092 1.241 1.00 99.99 N ATOM 119 CA GLN A 15 2.554 -2.949 1.987 1.00 99.99 C ATOM 120 C GLN A 15 3.703 -3.763 1.373 1.00 99.99 C ATOM 121 O GLN A 15 4.865 -3.380 1.512 1.00 99.99 O ATOM 122 CB GLN A 15 2.376 -3.341 3.462 1.00 99.99 C ATOM 123 CG GLN A 15 1.280 -2.559 4.201 1.00 99.99 C ATOM 124 CD GLN A 15 1.435 -1.038 4.088 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.742 -0.481 3.100 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.158 -0.411 4.861 1.00 99.99 N flip ATOM 0 H GLN A 15 0.570 -3.605 1.755 1.00 99.99 H new ATOM 0 HA GLN A 15 2.824 -1.895 1.921 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.145 -4.405 3.517 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.323 -3.193 3.981 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.307 -2.848 3.803 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.290 -2.840 5.254 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.663 -0.902 5.599 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.253 0.600 4.764 1.00 99.99 H new ATOM 130 N VAL A 16 3.349 -4.875 0.724 1.00 99.99 N ATOM 131 CA VAL A 16 4.293 -5.765 0.015 1.00 99.99 C ATOM 132 C VAL A 16 4.931 -5.046 -1.189 1.00 99.99 C ATOM 133 O VAL A 16 6.124 -5.224 -1.435 1.00 99.99 O ATOM 134 CB VAL A 16 3.586 -7.079 -0.394 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.502 -8.039 -1.164 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.059 -7.833 0.831 1.00 99.99 C ATOM 0 H VAL A 16 2.382 -5.195 0.671 1.00 99.99 H new ATOM 0 HA VAL A 16 5.107 -6.027 0.691 1.00 99.99 H new ATOM 0 HB VAL A 16 2.767 -6.769 -1.043 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.948 -8.942 -1.422 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.853 -7.555 -2.075 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.357 -8.304 -0.542 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.568 -8.751 0.509 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.890 -8.078 1.492 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.344 -7.206 1.364 1.00 99.99 H new ATOM 138 N ALA A 17 4.151 -4.195 -1.862 1.00 99.99 N ATOM 139 CA ALA A 17 4.585 -3.496 -3.087 1.00 99.99 C ATOM 140 C ALA A 17 5.827 -2.592 -2.920 1.00 99.99 C ATOM 141 O ALA A 17 6.666 -2.633 -3.819 1.00 99.99 O ATOM 142 CB ALA A 17 3.404 -2.762 -3.737 1.00 99.99 C ATOM 0 H ALA A 17 3.199 -3.967 -1.577 1.00 99.99 H new ATOM 0 HA ALA A 17 4.928 -4.275 -3.767 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.744 -2.253 -4.639 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.627 -3.481 -3.997 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.001 -2.030 -3.037 1.00 99.99 H new ATOM 144 N PRO A 18 5.990 -1.814 -1.832 1.00 99.99 N ATOM 145 CA PRO A 18 7.283 -1.167 -1.535 1.00 99.99 C ATOM 146 C PRO A 18 8.257 -2.076 -0.767 1.00 99.99 C ATOM 147 O PRO A 18 9.444 -2.107 -1.090 1.00 99.99 O ATOM 148 CB PRO A 18 6.925 0.101 -0.755 1.00 99.99 C ATOM 149 CG PRO A 18 5.643 -0.285 -0.020 1.00 99.99 C ATOM 150 CD PRO A 18 4.925 -1.191 -1.020 1.00 99.99 C ATOM 0 HA PRO A 18 7.824 -0.938 -2.453 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.717 0.383 -0.061 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.767 0.950 -1.420 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.856 -0.805 0.914 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.044 0.590 0.232 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.331 -1.947 -0.507 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.240 -0.618 -1.645 1.00 99.99 H new ATOM 151 N ALA A 19 7.725 -2.820 0.206 1.00 99.99 N ATOM 152 CA ALA A 19 8.505 -3.724 1.067 1.00 99.99 C ATOM 153 C ALA A 19 7.936 -5.146 0.973 1.00 99.99 C ATOM 154 O ALA A 19 8.496 -5.909 0.157 1.00 99.99 O ATOM 155 CB ALA A 19 8.508 -3.186 2.504 1.00 99.99 C ATOM 0 H ALA A 19 6.729 -2.814 0.424 1.00 99.99 H new ATOM 0 HA ALA A 19 9.541 -3.768 0.732 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.085 -3.855 3.142 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.957 -2.193 2.520 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.484 -3.127 2.873 1.00 99.99 H new TER 157 ALA A 19