USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 hydrogens (0 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.354 1.896 5.184 1.00 0.00 N ATOM 2 CA ALA A 1 -1.182 1.200 3.883 1.00 0.00 C ATOM 3 C ALA A 1 -0.298 2.010 2.941 1.00 0.00 C ATOM 4 O ALA A 1 -0.645 3.126 2.554 1.00 0.00 O ATOM 5 CB ALA A 1 -2.537 0.941 3.241 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.960 1.324 5.806 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.425 2.029 5.632 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.798 2.823 5.026 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.691 0.245 4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.397 0.430 2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.139 0.317 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.047 1.889 3.073 1.00 0.00 H new ATOM 13 N CYS A 2 0.848 1.443 2.578 1.00 0.00 N ATOM 14 CA CYS A 2 1.782 2.103 1.688 1.00 0.00 C ATOM 15 C CYS A 2 1.523 1.751 0.227 1.00 0.00 C ATOM 16 O CYS A 2 2.304 2.109 -0.654 1.00 0.00 O ATOM 17 CB CYS A 2 3.206 1.720 2.081 1.00 0.00 C ATOM 18 SG CYS A 2 4.279 3.124 2.527 1.00 0.00 S ATOM 0 H CYS A 2 1.149 0.520 2.892 1.00 0.00 H new ATOM 0 HA CYS A 2 1.646 3.180 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.162 1.032 2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.664 1.180 1.252 1.00 0.00 H new ATOM 23 N LEU A 3 0.419 1.065 -0.025 1.00 0.00 N ATOM 24 CA LEU A 3 0.056 0.678 -1.387 1.00 0.00 C ATOM 25 C LEU A 3 -1.389 1.057 -1.695 1.00 0.00 C ATOM 26 O LEU A 3 -2.243 1.054 -0.808 1.00 0.00 O ATOM 27 CB LEU A 3 0.243 -0.829 -1.601 1.00 0.00 C ATOM 28 CG LEU A 3 1.623 -1.404 -1.252 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.848 -2.716 -1.990 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.735 -0.417 -1.581 1.00 0.00 C ATOM 0 H LEU A 3 -0.242 0.764 0.691 1.00 0.00 H new ATOM 0 HA LEU A 3 0.718 1.217 -2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.505 -1.353 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.034 -1.054 -2.647 1.00 0.00 H new ATOM 0 HG LEU A 3 1.647 -1.590 -0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.830 -3.114 -1.734 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.080 -3.433 -1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.796 -2.542 -3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.699 -0.855 -1.322 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.715 -0.188 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.588 0.500 -1.010 1.00 0.00 H new ATOM 42 N PRO A 4 -1.687 1.383 -2.966 1.00 0.00 N ATOM 43 CA PRO A 4 -3.041 1.755 -3.386 1.00 0.00 C ATOM 44 C PRO A 4 -4.055 0.663 -3.067 1.00 0.00 C ATOM 45 O PRO A 4 -5.234 0.939 -2.846 1.00 0.00 O ATOM 46 CB PRO A 4 -2.915 1.939 -4.902 1.00 0.00 C ATOM 47 CG PRO A 4 -1.467 2.190 -5.141 1.00 0.00 C ATOM 48 CD PRO A 4 -0.734 1.407 -4.089 1.00 0.00 C ATOM 0 HA PRO A 4 -3.398 2.646 -2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.255 1.052 -5.437 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.523 2.774 -5.250 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.175 1.869 -6.141 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.238 3.253 -5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.490 0.402 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.205 1.886 -3.811 1.00 0.00 H new ATOM 56 N TRP A 5 -3.583 -0.581 -3.039 1.00 0.00 N ATOM 57 CA TRP A 5 -4.444 -1.721 -2.740 1.00 0.00 C ATOM 58 C TRP A 5 -4.277 -2.153 -1.286 1.00 0.00 C ATOM 59 O TRP A 5 -4.495 -3.315 -0.944 1.00 0.00 O ATOM 60 CB TRP A 5 -4.140 -2.902 -3.675 1.00 0.00 C ATOM 61 CG TRP A 5 -3.141 -2.589 -4.750 1.00 0.00 C ATOM 62 CD1 TRP A 5 -1.837 -2.990 -4.798 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.365 -1.808 -5.928 1.00 0.00 C ATOM 64 NE1 TRP A 5 -1.237 -2.507 -5.935 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.154 -1.778 -6.645 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.472 -1.131 -6.448 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.020 -1.098 -7.853 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -4.338 -0.457 -7.647 1.00 0.00 C ATOM 69 CH2 TRP A 5 -3.120 -0.445 -8.338 1.00 0.00 C ATOM 0 H TRP A 5 -2.609 -0.825 -3.220 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.476 -1.410 -2.901 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.769 -3.737 -3.080 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.069 -3.231 -4.141 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.349 -3.598 -4.051 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.267 -2.665 -6.207 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.415 -1.135 -5.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.082 -1.087 -8.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.187 0.069 -8.058 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.048 0.091 -9.273 1.00 0.00 H new ATOM 80 N SER A 6 -3.889 -1.207 -0.437 1.00 0.00 N ATOM 81 CA SER A 6 -3.691 -1.480 0.981 1.00 0.00 C ATOM 82 C SER A 6 -2.571 -2.492 1.199 1.00 0.00 C ATOM 83 O SER A 6 -2.741 -3.689 0.970 1.00 0.00 O ATOM 84 CB SER A 6 -4.989 -1.982 1.611 1.00 0.00 C ATOM 85 OG SER A 6 -4.734 -2.771 2.761 1.00 0.00 O ATOM 0 H SER A 6 -3.705 -0.241 -0.708 1.00 0.00 H new ATOM 0 HA SER A 6 -3.400 -0.548 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.616 -1.133 1.882 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.546 -2.569 0.881 1.00 0.00 H new ATOM 0 HG SER A 6 -5.583 -3.077 3.143 1.00 0.00 H new ATOM 91 N ASP A 7 -1.428 -1.991 1.650 1.00 0.00 N ATOM 92 CA ASP A 7 -0.263 -2.821 1.916 1.00 0.00 C ATOM 93 C ASP A 7 0.879 -1.948 2.414 1.00 0.00 C ATOM 94 O ASP A 7 1.140 -0.885 1.852 1.00 0.00 O ATOM 95 CB ASP A 7 0.160 -3.584 0.659 1.00 0.00 C ATOM 96 CG ASP A 7 -0.297 -5.029 0.680 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.156 -5.782 1.568 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.107 -5.409 -0.191 1.00 0.00 O ATOM 0 H ASP A 7 -1.284 -0.999 1.841 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.519 -3.552 2.683 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.252 -3.088 -0.220 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.245 -3.550 0.565 1.00 0.00 H new ATOM 103 N GLY A 8 1.545 -2.385 3.476 1.00 0.00 N ATOM 104 CA GLY A 8 2.634 -1.603 4.032 1.00 0.00 C ATOM 105 C GLY A 8 4.014 -2.185 3.771 1.00 0.00 C ATOM 106 O GLY A 8 4.719 -2.541 4.715 1.00 0.00 O ATOM 0 H GLY A 8 1.352 -3.262 3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.592 -0.596 3.617 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.488 -1.511 5.108 1.00 0.00 H new ATOM 110 N PRO A 9 4.444 -2.283 2.498 1.00 0.00 N ATOM 111 CA PRO A 9 5.762 -2.811 2.152 1.00 0.00 C ATOM 112 C PRO A 9 6.844 -1.734 2.188 1.00 0.00 C ATOM 113 O PRO A 9 7.858 -1.833 1.497 1.00 0.00 O ATOM 114 CB PRO A 9 5.549 -3.296 0.724 1.00 0.00 C ATOM 115 CG PRO A 9 4.590 -2.308 0.153 1.00 0.00 C ATOM 116 CD PRO A 9 3.692 -1.883 1.292 1.00 0.00 C ATOM 0 HA PRO A 9 6.104 -3.578 2.847 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.484 -3.315 0.164 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.143 -4.307 0.701 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.118 -1.452 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.009 -2.752 -0.655 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.504 -0.809 1.275 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.722 -2.377 1.243 1.00 0.00 H new ATOM 124 N CYS A 10 6.616 -0.704 2.995 1.00 0.00 N ATOM 125 CA CYS A 10 7.562 0.398 3.123 1.00 0.00 C ATOM 126 C CYS A 10 8.580 0.117 4.223 1.00 0.00 C ATOM 127 O CYS A 10 9.791 0.279 3.963 1.00 0.00 O ATOM 128 CB CYS A 10 6.816 1.702 3.419 1.00 0.00 C ATOM 129 SG CYS A 10 6.129 2.521 1.942 1.00 0.00 S ATOM 130 OXT CYS A 10 8.158 -0.262 5.336 1.00 0.00 O ATOM 0 H CYS A 10 5.781 -0.609 3.573 1.00 0.00 H new ATOM 0 HA CYS A 10 8.097 0.499 2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.004 1.493 4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.496 2.391 3.920 1.00 0.00 H new TER 135 CYS A 10