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= 0.586 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.289 1.036 0.166 1.00 0.00 N ATOM 24 CA LEU A 3 -0.326 0.697 -1.114 1.00 0.00 C ATOM 25 C LEU A 3 -1.798 1.114 -1.136 1.00 0.00 C ATOM 26 O LEU A 3 -2.527 0.889 -0.171 1.00 0.00 O ATOM 27 CB LEU A 3 -0.206 -0.805 -1.381 1.00 0.00 C ATOM 28 CG LEU A 3 1.148 -1.259 -1.932 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.128 -2.749 -2.237 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.509 -0.462 -3.176 1.00 0.00 C ATOM 0 HA LEU A 3 0.201 1.241 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.401 -1.340 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.984 -1.097 -2.086 1.00 0.00 H new ATOM 0 HG LEU A 3 1.909 -1.076 -1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.099 -3.053 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.914 -3.304 -1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.357 -2.958 -2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.474 -0.797 -3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.746 -0.614 -3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.565 0.597 -2.926 1.00 0.00 H new ATOM 42 N PRO A 4 -2.258 1.732 -2.242 1.00 0.00 N ATOM 43 CA PRO A 4 -3.650 2.179 -2.375 1.00 0.00 C ATOM 44 C PRO A 4 -4.647 1.041 -2.202 1.00 0.00 C ATOM 45 O PRO A 4 -5.569 1.126 -1.390 1.00 0.00 O ATOM 46 CB PRO A 4 -3.720 2.724 -3.805 1.00 0.00 C ATOM 47 CG PRO A 4 -2.314 3.060 -4.155 1.00 0.00 C ATOM 48 CD PRO A 4 -1.465 2.045 -3.445 1.00 0.00 C ATOM 0 HA PRO A 4 -3.910 2.910 -1.609 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.132 1.983 -4.491 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.362 3.603 -3.862 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.158 3.016 -5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.063 4.072 -3.837 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.296 1.160 -4.059 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.485 2.447 -3.189 1.00 0.00 H new ATOM 56 N TRP A 5 -4.459 -0.020 -2.976 1.00 0.00 N ATOM 57 CA TRP A 5 -5.347 -1.177 -2.917 1.00 0.00 C ATOM 58 C TRP A 5 -4.693 -2.334 -2.167 1.00 0.00 C ATOM 59 O TRP A 5 -5.034 -3.497 -2.383 1.00 0.00 O ATOM 60 CB TRP A 5 -5.746 -1.626 -4.330 1.00 0.00 C ATOM 61 CG TRP A 5 -4.741 -1.272 -5.387 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.922 -0.423 -6.440 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.397 -1.756 -5.489 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.775 -0.354 -7.194 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.825 -1.163 -6.630 1.00 0.00 C ATOM 66 CE3 TRP A 5 -2.624 -2.634 -4.726 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -1.514 -1.421 -7.025 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -1.324 -2.890 -5.119 1.00 0.00 C ATOM 69 CH2 TRP A 5 -0.780 -2.285 -6.259 1.00 0.00 C ATOM 0 H TRP A 5 -3.700 -0.105 -3.652 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.245 -0.879 -2.375 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.893 -2.706 -4.329 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.704 -1.174 -4.587 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.834 0.116 -6.650 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.652 0.208 -8.036 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.035 -3.104 -3.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.093 -0.956 -7.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.717 -3.568 -4.537 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.240 -2.505 -6.539 1.00 0.00 H new ATOM 80 N SER A 6 -3.754 -2.009 -1.283 1.00 0.00 N ATOM 81 CA SER A 6 -3.057 -3.015 -0.503 1.00 0.00 C ATOM 82 C SER A 6 -2.386 -2.366 0.708 1.00 0.00 C ATOM 83 O SER A 6 -2.921 -1.420 1.287 1.00 0.00 O ATOM 84 CB SER A 6 -2.028 -3.736 -1.381 1.00 0.00 C ATOM 85 OG SER A 6 -1.378 -4.770 -0.663 1.00 0.00 O ATOM 0 H SER A 6 -3.461 -1.051 -1.092 1.00 0.00 H new ATOM 0 HA SER A 6 -3.774 -3.752 -0.141 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.523 -4.154 -2.258 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.289 -3.021 -1.743 1.00 0.00 H new ATOM 0 HG SER A 6 -0.728 -5.215 -1.246 1.00 0.00 H new ATOM 91 N ASP A 7 -1.221 -2.871 1.086 1.00 0.00 N ATOM 92 CA ASP A 7 -0.490 -2.330 2.226 1.00 0.00 C ATOM 93 C ASP A 7 0.997 -2.185 1.904 1.00 0.00 C ATOM 94 O ASP A 7 1.443 -1.121 1.475 1.00 0.00 O ATOM 95 CB ASP A 7 -0.686 -3.214 3.466 1.00 0.00 C ATOM 96 CG ASP A 7 -0.916 -4.674 3.121 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.069 -5.368 2.789 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.080 -5.122 3.182 1.00 0.00 O ATOM 0 H ASP A 7 -0.761 -3.654 0.622 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.890 -1.339 2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.192 -3.131 4.107 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.536 -2.843 4.039 1.00 0.00 H new ATOM 103 N GLY A 8 1.762 -3.255 2.110 1.00 0.00 N ATOM 104 CA GLY A 8 3.186 -3.212 1.835 1.00 0.00 C ATOM 105 C GLY A 8 3.917 -2.221 2.724 1.00 0.00 C ATOM 106 O GLY A 8 3.466 -1.088 2.890 1.00 0.00 O ATOM 0 H GLY A 8 1.420 -4.149 2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.611 -4.206 1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.344 -2.944 0.790 1.00 0.00 H new ATOM 110 N PRO A 9 5.060 -2.616 3.314 1.00 0.00 N ATOM 111 CA PRO A 9 5.839 -1.734 4.188 1.00 0.00 C ATOM 112 C PRO A 9 6.525 -0.613 3.413 1.00 0.00 C ATOM 113 O PRO A 9 7.125 -0.848 2.364 1.00 0.00 O ATOM 114 CB PRO A 9 6.879 -2.671 4.804 1.00 0.00 C ATOM 115 CG PRO A 9 7.034 -3.768 3.808 1.00 0.00 C ATOM 116 CD PRO A 9 5.681 -3.948 3.177 1.00 0.00 C ATOM 0 HA PRO A 9 5.212 -1.231 4.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.824 -2.156 4.976 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.545 -3.055 5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.783 -3.512 3.059 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.366 -4.688 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.762 -4.248 2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.099 -4.717 3.686 1.00 0.00 H new ATOM 124 N CYS A 10 6.430 0.605 3.935 1.00 0.00 N ATOM 125 CA CYS A 10 7.042 1.761 3.292 1.00 0.00 C ATOM 126 C CYS A 10 8.563 1.658 3.319 1.00 0.00 C ATOM 127 O CYS A 10 9.182 1.754 2.238 1.00 0.00 O ATOM 128 CB CYS A 10 6.593 3.051 3.982 1.00 0.00 C ATOM 129 SG CYS A 10 4.785 3.275 4.037 1.00 0.00 S ATOM 130 OXT CYS A 10 9.124 1.482 4.421 1.00 0.00 O ATOM 0 H CYS A 10 5.935 0.817 4.801 1.00 0.00 H new ATOM 0 HA CYS A 10 6.717 1.781 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.981 3.059 5.001 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.038 3.901 3.465 1.00 0.00 H new ATOM 0 HG CYS A 10 4.504 4.391 4.641 1.00 0.00 H new