USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.501 0.531 -0.208 1.00 0.00 N ATOM 24 CA LEU A 3 -0.250 0.561 -1.459 1.00 0.00 C ATOM 25 C LEU A 3 -1.668 1.086 -1.239 1.00 0.00 C ATOM 26 O LEU A 3 -2.137 1.175 -0.104 1.00 0.00 O ATOM 27 CB LEU A 3 -0.301 -0.841 -2.072 1.00 0.00 C ATOM 28 CG LEU A 3 0.862 -1.204 -3.005 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.476 -0.965 -4.455 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.118 -0.417 -2.649 1.00 0.00 C ATOM 0 HA LEU A 3 0.260 1.238 -2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.334 -1.570 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.233 -0.940 -2.628 1.00 0.00 H new ATOM 0 HG LEU A 3 1.081 -2.264 -2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.313 -1.228 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.386 -1.582 -4.708 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.224 0.086 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.926 -0.695 -3.326 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.917 0.650 -2.742 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.411 -0.643 -1.624 1.00 0.00 H new ATOM 42 N PRO A 4 -2.372 1.438 -2.329 1.00 0.00 N ATOM 43 CA PRO A 4 -3.743 1.952 -2.253 1.00 0.00 C ATOM 44 C PRO A 4 -4.652 1.046 -1.431 1.00 0.00 C ATOM 45 O PRO A 4 -5.420 1.513 -0.590 1.00 0.00 O ATOM 46 CB PRO A 4 -4.195 1.976 -3.714 1.00 0.00 C ATOM 47 CG PRO A 4 -2.935 2.109 -4.496 1.00 0.00 C ATOM 48 CD PRO A 4 -1.888 1.359 -3.721 1.00 0.00 C ATOM 0 HA PRO A 4 -3.788 2.925 -1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.731 1.064 -3.978 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.870 2.810 -3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.051 1.695 -5.497 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.658 3.156 -4.615 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.801 0.326 -4.058 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.904 1.814 -3.831 1.00 0.00 H new ATOM 56 N TRP A 5 -4.555 -0.255 -1.682 1.00 0.00 N ATOM 57 CA TRP A 5 -5.363 -1.236 -0.967 1.00 0.00 C ATOM 58 C TRP A 5 -4.491 -2.079 -0.044 1.00 0.00 C ATOM 59 O TRP A 5 -4.711 -3.280 0.113 1.00 0.00 O ATOM 60 CB TRP A 5 -6.111 -2.140 -1.954 1.00 0.00 C ATOM 61 CG TRP A 5 -5.376 -2.361 -3.242 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.353 -3.237 -3.463 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.605 -1.690 -4.486 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.933 -3.154 -4.768 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.687 -2.211 -5.417 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.499 -0.700 -4.904 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -4.638 -1.775 -6.739 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -6.449 -0.268 -6.216 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.524 -0.805 -7.120 1.00 0.00 C ATOM 0 H TRP A 5 -3.924 -0.655 -2.376 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.093 -0.698 -0.362 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.297 -3.104 -1.481 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.084 -1.699 -2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.935 -3.899 -2.720 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.183 -3.704 -5.186 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.216 -0.280 -4.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.926 -2.188 -7.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.135 0.497 -6.550 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.510 -0.446 -8.139 1.00 0.00 H new ATOM 80 N SER A 6 -3.497 -1.438 0.564 1.00 0.00 N ATOM 81 CA SER A 6 -2.585 -2.119 1.473 1.00 0.00 C ATOM 82 C SER A 6 -1.807 -3.213 0.750 1.00 0.00 C ATOM 83 O SER A 6 -2.359 -4.253 0.393 1.00 0.00 O ATOM 84 CB SER A 6 -3.354 -2.716 2.653 1.00 0.00 C ATOM 85 OG SER A 6 -2.580 -3.695 3.326 1.00 0.00 O ATOM 0 H SER A 6 -3.303 -0.444 0.442 1.00 0.00 H new ATOM 0 HA SER A 6 -1.874 -1.383 1.849 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.629 -1.924 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.282 -3.164 2.297 1.00 0.00 H new ATOM 0 HG SER A 6 -3.094 -4.059 4.077 1.00 0.00 H new ATOM 91 N ASP A 7 -0.519 -2.966 0.539 1.00 0.00 N ATOM 92 CA ASP A 7 0.347 -3.921 -0.140 1.00 0.00 C ATOM 93 C ASP A 7 1.794 -3.443 -0.114 1.00 0.00 C ATOM 94 O ASP A 7 2.097 -2.327 -0.537 1.00 0.00 O ATOM 95 CB ASP A 7 -0.116 -4.132 -1.585 1.00 0.00 C ATOM 96 CG ASP A 7 -0.802 -5.469 -1.781 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.097 -6.500 -1.813 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.045 -5.486 -1.903 1.00 0.00 O ATOM 0 H ASP A 7 -0.050 -2.108 0.830 1.00 0.00 H new ATOM 0 HA ASP A 7 0.287 -4.873 0.387 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.800 -3.331 -1.865 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.743 -4.066 -2.253 1.00 0.00 H new ATOM 103 N GLY A 8 2.683 -4.291 0.393 1.00 0.00 N ATOM 104 CA GLY A 8 4.087 -3.934 0.472 1.00 0.00 C ATOM 105 C GLY A 8 4.487 -3.470 1.861 1.00 0.00 C ATOM 106 O GLY A 8 3.732 -3.650 2.816 1.00 0.00 O ATOM 0 H GLY A 8 2.456 -5.219 0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.695 -4.794 0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.300 -3.144 -0.248 1.00 0.00 H new ATOM 110 N PRO A 9 5.677 -2.865 2.006 1.00 0.00 N ATOM 111 CA PRO A 9 6.162 -2.378 3.302 1.00 0.00 C ATOM 112 C PRO A 9 5.396 -1.149 3.784 1.00 0.00 C ATOM 113 O PRO A 9 5.640 -0.034 3.323 1.00 0.00 O ATOM 114 CB PRO A 9 7.623 -2.021 3.022 1.00 0.00 C ATOM 115 CG PRO A 9 7.664 -1.711 1.566 1.00 0.00 C ATOM 116 CD PRO A 9 6.644 -2.608 0.921 1.00 0.00 C ATOM 0 HA PRO A 9 6.033 -3.120 4.090 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.943 -1.166 3.618 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.287 -2.849 3.269 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.431 -0.662 1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.658 -1.893 1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.169 -2.127 0.066 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.094 -3.532 0.557 1.00 0.00 H new ATOM 124 N CYS A 10 4.471 -1.360 4.716 1.00 0.00 N ATOM 125 CA CYS A 10 3.672 -0.268 5.261 1.00 0.00 C ATOM 126 C CYS A 10 4.538 0.679 6.085 1.00 0.00 C ATOM 127 O CYS A 10 4.656 0.458 7.308 1.00 0.00 O ATOM 128 CB CYS A 10 2.536 -0.820 6.125 1.00 0.00 C ATOM 129 SG CYS A 10 1.085 -1.386 5.178 1.00 0.00 S ATOM 130 OXT CYS A 10 5.091 1.634 5.500 1.00 0.00 O ATOM 0 H CYS A 10 4.257 -2.277 5.109 1.00 0.00 H new ATOM 0 HA CYS A 10 3.246 0.289 4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.916 -1.652 6.717 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.220 -0.048 6.826 1.00 0.00 H new ATOM 0 HG CYS A 10 0.181 -1.837 5.997 1.00 0.00 H new