USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 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= 0.126 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.333 USER MOD Single : A 7 GLN : amide:sc= -0.148 K(o=-0.15,f=-1.2!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.228 0.542 -5.401 1.00 0.00 N ATOM 2 CA SER A 1 4.255 2.033 -5.382 1.00 0.00 C ATOM 3 C SER A 1 5.171 2.530 -4.259 1.00 0.00 C ATOM 4 O SER A 1 5.809 1.752 -3.578 1.00 0.00 O ATOM 5 CB SER A 1 2.808 2.451 -5.123 1.00 0.00 C ATOM 6 OG SER A 1 2.768 3.838 -4.811 1.00 0.00 O ATOM 0 H1 SER A 1 4.588 0.200 -6.315 1.00 0.00 H new ATOM 0 H2 SER A 1 4.826 0.174 -4.634 1.00 0.00 H new ATOM 0 H3 SER A 1 3.251 0.211 -5.268 1.00 0.00 H new ATOM 0 HA SER A 1 4.639 2.453 -6.312 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.196 2.246 -6.001 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.391 1.869 -4.301 1.00 0.00 H new ATOM 0 HG SER A 1 1.841 4.110 -4.646 1.00 0.00 H new ATOM 14 N VAL A 2 5.239 3.819 -4.063 1.00 0.00 N ATOM 15 CA VAL A 2 6.115 4.369 -2.986 1.00 0.00 C ATOM 16 C VAL A 2 5.577 3.969 -1.610 1.00 0.00 C ATOM 17 O VAL A 2 6.316 3.540 -0.746 1.00 0.00 O ATOM 18 CB VAL A 2 6.060 5.887 -3.163 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.895 6.558 -2.072 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.624 6.256 -4.537 1.00 0.00 C ATOM 0 H VAL A 2 4.726 4.516 -4.602 1.00 0.00 H new ATOM 0 HA VAL A 2 7.135 3.989 -3.051 1.00 0.00 H new ATOM 0 HB VAL A 2 5.027 6.227 -3.089 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.856 7.640 -2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.496 6.292 -1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.929 6.221 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.587 7.338 -4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.658 5.917 -4.609 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.030 5.776 -5.315 1.00 0.00 H new ATOM 30 N ALA A 3 4.294 4.102 -1.402 1.00 0.00 N ATOM 31 CA ALA A 3 3.707 3.726 -0.081 1.00 0.00 C ATOM 32 C ALA A 3 3.966 2.244 0.211 1.00 0.00 C ATOM 33 O ALA A 3 3.836 1.795 1.333 1.00 0.00 O ATOM 34 CB ALA A 3 2.208 3.989 -0.221 1.00 0.00 C ATOM 0 H ALA A 3 3.627 4.454 -2.089 1.00 0.00 H new ATOM 0 HA ALA A 3 4.145 4.294 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.705 3.736 0.712 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.043 5.042 -0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.805 3.377 -1.028 1.00 0.00 H new ATOM 40 N GLY A 4 4.333 1.484 -0.787 1.00 0.00 N ATOM 41 CA GLY A 4 4.602 0.034 -0.561 1.00 0.00 C ATOM 42 C GLY A 4 5.781 -0.115 0.398 1.00 0.00 C ATOM 43 O GLY A 4 5.806 -0.999 1.232 1.00 0.00 O ATOM 0 H GLY A 4 4.458 1.804 -1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.718 -0.452 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.823 -0.459 -1.508 1.00 0.00 H new ATOM 47 N ARG A 5 6.755 0.747 0.289 1.00 0.00 N ATOM 48 CA ARG A 5 7.933 0.663 1.197 1.00 0.00 C ATOM 49 C ARG A 5 7.665 1.446 2.487 1.00 0.00 C ATOM 50 O ARG A 5 8.443 1.398 3.420 1.00 0.00 O ATOM 51 CB ARG A 5 9.085 1.290 0.413 1.00 0.00 C ATOM 52 CG ARG A 5 10.392 1.116 1.188 1.00 0.00 C ATOM 53 CD ARG A 5 11.511 1.887 0.480 1.00 0.00 C ATOM 54 NE ARG A 5 12.250 0.860 -0.314 1.00 0.00 N ATOM 55 CZ ARG A 5 13.181 1.218 -1.165 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.485 2.480 -1.332 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.813 0.305 -1.852 1.00 0.00 N ATOM 0 H ARG A 5 6.785 1.507 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 5 8.155 -0.363 1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.168 0.821 -0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.889 2.349 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.274 1.481 2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.650 0.059 1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.105 2.667 -0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 5 12.168 2.377 1.199 1.00 0.00 H new ATOM 0 HE ARG A 5 12.028 -0.128 -0.193 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.996 3.198 -0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.211 2.746 -1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.581 -0.680 -1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.538 0.577 -2.516 1.00 0.00 H new ATOM 71 N ALA A 6 6.564 2.159 2.554 1.00 0.00 N ATOM 72 CA ALA A 6 6.245 2.934 3.793 1.00 0.00 C ATOM 73 C ALA A 6 6.391 2.025 5.016 1.00 0.00 C ATOM 74 O ALA A 6 6.750 2.460 6.093 1.00 0.00 O ATOM 75 CB ALA A 6 4.791 3.376 3.620 1.00 0.00 C ATOM 0 H ALA A 6 5.876 2.236 1.805 1.00 0.00 H new ATOM 0 HA ALA A 6 6.909 3.786 3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.480 3.953 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.702 3.993 2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.153 2.498 3.520 1.00 0.00 H new ATOM 81 N GLN A 7 6.130 0.759 4.840 1.00 0.00 N ATOM 82 CA GLN A 7 6.266 -0.205 5.966 1.00 0.00 C ATOM 83 C GLN A 7 7.435 -1.155 5.687 1.00 0.00 C ATOM 84 O GLN A 7 7.968 -1.780 6.583 1.00 0.00 O ATOM 85 CB GLN A 7 4.943 -0.972 5.996 1.00 0.00 C ATOM 86 CG GLN A 7 4.827 -1.742 7.313 1.00 0.00 C ATOM 87 CD GLN A 7 4.410 -0.783 8.430 1.00 0.00 C ATOM 88 OE1 GLN A 7 3.601 0.098 8.219 1.00 0.00 O ATOM 89 NE2 GLN A 7 4.933 -0.919 9.617 1.00 0.00 N ATOM 0 H GLN A 7 5.826 0.349 3.957 1.00 0.00 H new ATOM 0 HA GLN A 7 6.466 0.286 6.918 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.107 -0.280 5.893 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.892 -1.662 5.154 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.095 -2.543 7.215 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.780 -2.210 7.558 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.612 -1.659 9.793 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.663 -0.285 10.369 1.00 0.00 H new ATOM 98 N GLY A 8 7.836 -1.266 4.445 1.00 0.00 N ATOM 99 CA GLY A 8 8.969 -2.171 4.099 1.00 0.00 C ATOM 100 C GLY A 8 8.431 -3.577 3.835 1.00 0.00 C ATOM 101 O GLY A 8 8.873 -4.542 4.427 1.00 0.00 O ATOM 0 H GLY A 8 7.425 -0.767 3.656 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.491 -1.798 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.693 -2.193 4.913 1.00 0.00 H new ATOM 105 N MET A 9 7.479 -3.698 2.950 1.00 0.00 N ATOM 106 CA MET A 9 6.907 -5.042 2.644 1.00 0.00 C ATOM 107 C MET A 9 6.577 -5.152 1.153 1.00 0.00 C ATOM 108 O MET A 9 5.544 -5.670 0.780 1.00 0.00 O ATOM 109 CB MET A 9 5.632 -5.131 3.484 1.00 0.00 C ATOM 110 CG MET A 9 5.938 -5.844 4.802 1.00 0.00 C ATOM 111 SD MET A 9 4.394 -6.425 5.546 1.00 0.00 S ATOM 112 CE MET A 9 5.112 -7.742 6.559 1.00 0.00 C ATOM 0 H MET A 9 7.072 -2.924 2.425 1.00 0.00 H new ATOM 0 HA MET A 9 7.604 -5.848 2.874 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.243 -4.132 3.681 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.860 -5.672 2.936 1.00 0.00 H new ATOM 0 HG2 MET A 9 6.608 -6.685 4.626 1.00 0.00 H new ATOM 0 HG3 MET A 9 6.450 -5.166 5.484 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.321 -8.245 7.116 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.617 -8.462 5.915 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.831 -7.313 7.257 1.00 0.00 H new HETATM 122 N NH2 A 10 7.421 -4.680 0.277 1.00 0.00 N TER 125 NH2 A 10