USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 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+ -124:sc= 0.0745 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0296 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.723 3.976 2.030 1.00 0.00 N ATOM 2 CA ALA A 1 3.863 3.283 3.023 1.00 0.00 C ATOM 3 C ALA A 1 3.011 2.209 2.354 1.00 0.00 C ATOM 4 O ALA A 1 3.313 1.762 1.247 1.00 0.00 O ATOM 5 CB ALA A 1 2.979 4.288 3.750 1.00 0.00 C ATOM 0 H1 ALA A 1 5.718 3.907 2.324 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.606 3.530 1.098 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.448 4.977 1.971 1.00 0.00 H new ATOM 0 HA ALA A 1 4.510 2.795 3.751 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.354 3.766 4.475 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.605 5.015 4.268 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.345 4.803 3.029 1.00 0.00 H new ATOM 13 N CYS A 2 1.947 1.798 3.035 1.00 0.00 N ATOM 14 CA CYS A 2 1.049 0.793 2.544 1.00 0.00 C ATOM 15 C CYS A 2 0.238 1.311 1.358 1.00 0.00 C ATOM 16 O CYS A 2 0.165 2.518 1.129 1.00 0.00 O ATOM 17 CB CYS A 2 0.138 0.420 3.694 1.00 0.00 C ATOM 18 SG CYS A 2 0.853 -0.791 4.854 1.00 0.00 S ATOM 0 H CYS A 2 1.693 2.165 3.952 1.00 0.00 H new ATOM 0 HA CYS A 2 1.604 -0.075 2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.121 1.324 4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.790 0.015 3.291 1.00 0.00 H new ATOM 23 N LEU A 3 -0.368 0.397 0.604 1.00 0.00 N ATOM 24 CA LEU A 3 -1.169 0.781 -0.557 1.00 0.00 C ATOM 25 C LEU A 3 -2.666 0.689 -0.257 1.00 0.00 C ATOM 26 O LEU A 3 -3.130 -0.291 0.326 1.00 0.00 O ATOM 27 CB LEU A 3 -0.832 -0.109 -1.756 1.00 0.00 C ATOM 28 CG LEU A 3 0.514 0.172 -2.431 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.569 -0.498 -3.796 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.751 1.672 -2.561 1.00 0.00 C ATOM 0 H LEU A 3 -0.321 -0.608 0.774 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.928 1.817 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.844 -1.149 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.621 0.000 -2.500 1.00 0.00 H new ATOM 0 HG LEU A 3 1.305 -0.243 -1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.531 -0.290 -4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.448 -1.575 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.232 -0.110 -4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.713 1.848 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.043 2.115 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.753 2.127 -1.571 1.00 0.00 H new ATOM 42 N PRO A 4 -3.448 1.710 -0.666 1.00 0.00 N ATOM 43 CA PRO A 4 -4.901 1.734 -0.448 1.00 0.00 C ATOM 44 C PRO A 4 -5.580 0.450 -0.911 1.00 0.00 C ATOM 45 O PRO A 4 -6.473 -0.069 -0.240 1.00 0.00 O ATOM 46 CB PRO A 4 -5.364 2.904 -1.316 1.00 0.00 C ATOM 47 CG PRO A 4 -4.190 3.814 -1.375 1.00 0.00 C ATOM 48 CD PRO A 4 -2.983 2.918 -1.381 1.00 0.00 C ATOM 0 HA PRO A 4 -5.150 1.831 0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.656 2.568 -2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.230 3.402 -0.881 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.221 4.436 -2.270 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.173 4.488 -0.519 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.661 2.685 -2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.136 3.382 -0.876 1.00 0.00 H new ATOM 56 N TRP A 5 -5.156 -0.048 -2.069 1.00 0.00 N ATOM 57 CA TRP A 5 -5.727 -1.268 -2.637 1.00 0.00 C ATOM 58 C TRP A 5 -4.772 -2.454 -2.505 1.00 0.00 C ATOM 59 O TRP A 5 -5.149 -3.591 -2.786 1.00 0.00 O ATOM 60 CB TRP A 5 -6.095 -1.066 -4.116 1.00 0.00 C ATOM 61 CG TRP A 5 -5.608 0.227 -4.703 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.341 1.358 -4.918 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.281 0.517 -5.157 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.550 2.333 -5.479 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.282 1.840 -5.635 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.095 -0.215 -5.206 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.141 2.445 -6.154 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -1.961 0.386 -5.720 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.992 1.704 -6.190 1.00 0.00 C ATOM 0 H TRP A 5 -4.419 0.374 -2.634 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.631 -1.489 -2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.685 -1.892 -4.696 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.179 -1.112 -4.218 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.389 1.471 -4.682 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.858 3.271 -5.737 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.063 -1.234 -4.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.162 3.463 -6.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.036 -0.171 -5.760 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.090 2.145 -6.589 1.00 0.00 H new ATOM 80 N SER A 6 -3.538 -2.192 -2.082 1.00 0.00 N ATOM 81 CA SER A 6 -2.551 -3.249 -1.924 1.00 0.00 C ATOM 82 C SER A 6 -1.889 -3.158 -0.548 1.00 0.00 C ATOM 83 O SER A 6 -2.527 -2.773 0.431 1.00 0.00 O ATOM 84 CB SER A 6 -1.504 -3.164 -3.044 1.00 0.00 C ATOM 85 OG SER A 6 -0.934 -4.435 -3.313 1.00 0.00 O ATOM 0 H SER A 6 -3.201 -1.259 -1.844 1.00 0.00 H new ATOM 0 HA SER A 6 -3.052 -4.215 -1.995 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.967 -2.772 -3.949 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.719 -2.464 -2.759 1.00 0.00 H new ATOM 0 HG SER A 6 -0.272 -4.351 -4.031 1.00 0.00 H new ATOM 91 N ASP A 7 -0.612 -3.510 -0.479 1.00 0.00 N ATOM 92 CA ASP A 7 0.129 -3.464 0.775 1.00 0.00 C ATOM 93 C ASP A 7 1.491 -2.794 0.566 1.00 0.00 C ATOM 94 O ASP A 7 1.588 -1.803 -0.161 1.00 0.00 O ATOM 95 CB ASP A 7 0.286 -4.884 1.334 1.00 0.00 C ATOM 96 CG ASP A 7 1.126 -5.769 0.435 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.578 -6.302 -0.553 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.331 -5.932 0.719 1.00 0.00 O ATOM 0 H ASP A 7 -0.066 -3.831 -1.279 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.425 -2.868 1.500 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.745 -4.834 2.322 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.699 -5.332 1.462 1.00 0.00 H new ATOM 103 N GLY A 8 2.542 -3.328 1.196 1.00 0.00 N ATOM 104 CA GLY A 8 3.868 -2.753 1.040 1.00 0.00 C ATOM 105 C GLY A 8 4.467 -2.281 2.352 1.00 0.00 C ATOM 106 O GLY A 8 3.825 -2.371 3.399 1.00 0.00 O ATOM 0 H GLY A 8 2.496 -4.143 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.529 -3.494 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.815 -1.913 0.348 1.00 0.00 H new ATOM 110 N PRO A 9 5.709 -1.765 2.326 1.00 0.00 N ATOM 111 CA PRO A 9 6.386 -1.275 3.531 1.00 0.00 C ATOM 112 C PRO A 9 5.656 -0.094 4.157 1.00 0.00 C ATOM 113 O PRO A 9 5.902 1.060 3.804 1.00 0.00 O ATOM 114 CB PRO A 9 7.769 -0.844 3.028 1.00 0.00 C ATOM 115 CG PRO A 9 7.605 -0.645 1.560 1.00 0.00 C ATOM 116 CD PRO A 9 6.545 -1.618 1.123 1.00 0.00 C ATOM 0 HA PRO A 9 6.427 -2.037 4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.097 0.074 3.516 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.520 -1.604 3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.309 0.380 1.336 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.542 -0.828 1.035 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.972 -1.237 0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.975 -2.570 0.813 1.00 0.00 H new ATOM 124 N CYS A 10 4.755 -0.389 5.088 1.00 0.00 N ATOM 125 CA CYS A 10 3.986 0.648 5.764 1.00 0.00 C ATOM 126 C CYS A 10 4.913 1.663 6.431 1.00 0.00 C ATOM 127 O CYS A 10 6.140 1.428 6.435 1.00 0.00 O ATOM 128 CB CYS A 10 3.053 0.019 6.802 1.00 0.00 C ATOM 129 SG CYS A 10 1.280 0.324 6.499 1.00 0.00 S ATOM 130 OXT CYS A 10 4.405 2.684 6.940 1.00 0.00 O ATOM 0 H CYS A 10 4.540 -1.339 5.391 1.00 0.00 H new ATOM 0 HA CYS A 10 3.386 1.172 5.020 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.226 -1.057 6.824 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.313 0.404 7.788 1.00 0.00 H new TER 135 CYS A 10