USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 Single : A 1 SER N :NH3+ -119:sc= 0.118 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.45 K(o=-1.4,f=-0.78) USER MOD Single : A 9 MET CE :methyl 126:sc= -0.141 (180deg=-0.772) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.955 1.372 -5.680 1.00 0.00 N ATOM 2 CA SER A 1 4.281 2.807 -5.437 1.00 0.00 C ATOM 3 C SER A 1 5.140 2.950 -4.179 1.00 0.00 C ATOM 4 O SER A 1 5.533 1.974 -3.569 1.00 0.00 O ATOM 5 CB SER A 1 2.929 3.492 -5.244 1.00 0.00 C ATOM 6 OG SER A 1 2.411 3.155 -3.963 1.00 0.00 O ATOM 0 H1 SER A 1 4.342 1.079 -6.600 1.00 0.00 H new ATOM 0 H2 SER A 1 4.372 0.789 -4.927 1.00 0.00 H new ATOM 0 H3 SER A 1 2.923 1.246 -5.683 1.00 0.00 H new ATOM 0 HA SER A 1 4.848 3.246 -6.258 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.040 4.573 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.235 3.179 -6.024 1.00 0.00 H new ATOM 0 HG SER A 1 1.544 3.594 -3.835 1.00 0.00 H new ATOM 14 N VAL A 2 5.434 4.160 -3.784 1.00 0.00 N ATOM 15 CA VAL A 2 6.268 4.369 -2.563 1.00 0.00 C ATOM 16 C VAL A 2 5.512 3.893 -1.321 1.00 0.00 C ATOM 17 O VAL A 2 6.105 3.489 -0.339 1.00 0.00 O ATOM 18 CB VAL A 2 6.511 5.875 -2.497 1.00 0.00 C ATOM 19 CG1 VAL A 2 7.350 6.203 -1.260 1.00 0.00 C ATOM 20 CG2 VAL A 2 7.262 6.321 -3.754 1.00 0.00 C ATOM 0 H VAL A 2 5.133 5.014 -4.254 1.00 0.00 H new ATOM 0 HA VAL A 2 7.202 3.809 -2.602 1.00 0.00 H new ATOM 0 HB VAL A 2 5.556 6.397 -2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.524 7.278 -1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.819 5.881 -0.364 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.306 5.683 -1.321 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.437 7.396 -3.711 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.217 5.799 -3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.667 6.086 -4.636 1.00 0.00 H new ATOM 30 N ALA A 3 4.207 3.935 -1.359 1.00 0.00 N ATOM 31 CA ALA A 3 3.410 3.480 -0.182 1.00 0.00 C ATOM 32 C ALA A 3 3.696 2.004 0.115 1.00 0.00 C ATOM 33 O ALA A 3 3.365 1.500 1.171 1.00 0.00 O ATOM 34 CB ALA A 3 1.950 3.669 -0.595 1.00 0.00 C ATOM 0 H ALA A 3 3.658 4.264 -2.153 1.00 0.00 H new ATOM 0 HA ALA A 3 3.655 4.039 0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.298 3.356 0.220 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.769 4.720 -0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.741 3.067 -1.479 1.00 0.00 H new ATOM 40 N GLY A 4 4.309 1.306 -0.807 1.00 0.00 N ATOM 41 CA GLY A 4 4.613 -0.134 -0.573 1.00 0.00 C ATOM 42 C GLY A 4 5.842 -0.256 0.327 1.00 0.00 C ATOM 43 O GLY A 4 5.977 -1.195 1.087 1.00 0.00 O ATOM 0 H GLY A 4 4.611 1.672 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.759 -0.626 -0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.793 -0.638 -1.523 1.00 0.00 H new ATOM 47 N ARG A 5 6.741 0.690 0.248 1.00 0.00 N ATOM 48 CA ARG A 5 7.963 0.632 1.102 1.00 0.00 C ATOM 49 C ARG A 5 7.771 1.471 2.370 1.00 0.00 C ATOM 50 O ARG A 5 8.593 1.447 3.265 1.00 0.00 O ATOM 51 CB ARG A 5 9.081 1.213 0.238 1.00 0.00 C ATOM 52 CG ARG A 5 9.351 0.278 -0.945 1.00 0.00 C ATOM 53 CD ARG A 5 9.608 1.106 -2.208 1.00 0.00 C ATOM 54 NE ARG A 5 11.046 0.877 -2.536 1.00 0.00 N ATOM 55 CZ ARG A 5 11.520 1.188 -3.719 1.00 0.00 C ATOM 56 NH1 ARG A 5 10.745 1.708 -4.635 1.00 0.00 N ATOM 57 NH2 ARG A 5 12.781 0.978 -3.984 1.00 0.00 N ATOM 0 H ARG A 5 6.682 1.499 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 5 8.186 -0.384 1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.799 2.202 -0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.987 1.337 0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.212 -0.355 -0.732 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.499 -0.384 -1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.961 0.788 -3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.407 2.163 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 5 11.666 0.475 -1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.759 1.876 -4.434 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.126 1.945 -5.551 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.391 0.574 -3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.156 1.218 -4.902 1.00 0.00 H new ATOM 71 N ALA A 6 6.691 2.209 2.459 1.00 0.00 N ATOM 72 CA ALA A 6 6.451 3.041 3.678 1.00 0.00 C ATOM 73 C ALA A 6 6.570 2.171 4.931 1.00 0.00 C ATOM 74 O ALA A 6 6.972 2.628 5.984 1.00 0.00 O ATOM 75 CB ALA A 6 5.026 3.572 3.523 1.00 0.00 C ATOM 0 H ALA A 6 5.968 2.271 1.742 1.00 0.00 H new ATOM 0 HA ALA A 6 7.174 3.851 3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.774 4.194 4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.956 4.166 2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.330 2.735 3.465 1.00 0.00 H new ATOM 81 N GLN A 7 6.235 0.916 4.815 1.00 0.00 N ATOM 82 CA GLN A 7 6.337 -0.003 5.986 1.00 0.00 C ATOM 83 C GLN A 7 7.456 -1.022 5.748 1.00 0.00 C ATOM 84 O GLN A 7 8.001 -1.588 6.676 1.00 0.00 O ATOM 85 CB GLN A 7 4.976 -0.701 6.071 1.00 0.00 C ATOM 86 CG GLN A 7 4.685 -1.433 4.758 1.00 0.00 C ATOM 87 CD GLN A 7 3.534 -2.419 4.969 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.563 -2.403 4.238 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.601 -3.283 5.946 1.00 0.00 N ATOM 0 H GLN A 7 5.893 0.484 3.956 1.00 0.00 H new ATOM 0 HA GLN A 7 6.574 0.524 6.910 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.971 -1.408 6.901 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.194 0.031 6.271 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.426 -0.716 3.979 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.575 -1.963 4.420 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.416 -3.297 6.560 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.839 -3.944 6.095 1.00 0.00 H new ATOM 98 N GLY A 8 7.802 -1.256 4.509 1.00 0.00 N ATOM 99 CA GLY A 8 8.886 -2.234 4.203 1.00 0.00 C ATOM 100 C GLY A 8 8.271 -3.521 3.650 1.00 0.00 C ATOM 101 O GLY A 8 8.601 -4.610 4.076 1.00 0.00 O ATOM 0 H GLY A 8 7.379 -0.811 3.695 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.580 -1.809 3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.460 -2.451 5.104 1.00 0.00 H new ATOM 105 N MET A 9 7.381 -3.402 2.702 1.00 0.00 N ATOM 106 CA MET A 9 6.743 -4.617 2.117 1.00 0.00 C ATOM 107 C MET A 9 7.087 -4.730 0.629 1.00 0.00 C ATOM 108 O MET A 9 7.079 -3.750 -0.088 1.00 0.00 O ATOM 109 CB MET A 9 5.240 -4.405 2.305 1.00 0.00 C ATOM 110 CG MET A 9 4.750 -5.230 3.497 1.00 0.00 C ATOM 111 SD MET A 9 3.033 -5.733 3.220 1.00 0.00 S ATOM 112 CE MET A 9 3.365 -6.987 1.958 1.00 0.00 C ATOM 0 H MET A 9 7.068 -2.515 2.307 1.00 0.00 H new ATOM 0 HA MET A 9 7.088 -5.535 2.594 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.029 -3.348 2.470 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.705 -4.699 1.402 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.381 -6.109 3.628 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.825 -4.644 4.413 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.914 -7.933 2.258 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.940 -6.667 1.007 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.442 -7.117 1.849 1.00 0.00 H new HETATM 122 N NH2 A 10 7.393 -5.897 0.132 1.00 0.00 N TER 125 NH2 A 10