USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 Set 1.1: A 3 THR OG1 : rot -29:sc= 1.51 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0548 X(o=-0.055,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.663 -0.733 2.199 1.00 0.00 N ATOM 33 CA THR A 3 -2.558 0.318 2.669 1.00 0.00 C ATOM 34 C THR A 3 -3.012 1.203 1.512 1.00 0.00 C ATOM 35 O THR A 3 -2.211 1.588 0.660 1.00 0.00 O ATOM 36 CB THR A 3 -1.866 1.168 3.735 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.467 1.206 3.515 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.097 0.666 5.144 1.00 0.00 C ATOM 0 HA THR A 3 -3.436 -0.156 3.107 1.00 0.00 H new ATOM 0 HB THR A 3 -2.307 2.161 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.182 0.376 3.078 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.579 1.314 5.851 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.165 0.672 5.362 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.714 -0.350 5.236 1.00 0.00 H new ATOM 46 N ALA A 4 -4.301 1.524 1.489 1.00 0.00 N ATOM 47 CA ALA A 4 -4.861 2.364 0.437 1.00 0.00 C ATOM 48 C ALA A 4 -4.289 3.775 0.501 1.00 0.00 C ATOM 49 O ALA A 4 -5.011 4.737 0.768 1.00 0.00 O ATOM 50 CB ALA A 4 -6.379 2.401 0.544 1.00 0.00 C ATOM 0 H ALA A 4 -4.978 1.215 2.187 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.587 1.932 -0.525 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.784 3.032 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.776 1.391 0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.666 2.807 1.514 1.00 0.00 H new ATOM 56 N SER A 5 -2.989 3.894 0.253 1.00 0.00 N ATOM 57 CA SER A 5 -2.321 5.190 0.282 1.00 0.00 C ATOM 58 C SER A 5 -1.324 5.314 -0.866 1.00 0.00 C ATOM 59 O SER A 5 -0.925 4.315 -1.465 1.00 0.00 O ATOM 60 CB SER A 5 -1.604 5.388 1.619 1.00 0.00 C ATOM 61 OG SER A 5 -0.781 4.276 1.926 1.00 0.00 O ATOM 0 H SER A 5 -2.377 3.109 0.030 1.00 0.00 H new ATOM 0 HA SER A 5 -3.079 5.964 0.166 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.998 6.293 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.339 5.531 2.412 1.00 0.00 H new ATOM 0 HG SER A 5 -0.333 4.428 2.784 1.00 0.00 H new ATOM 67 N ILE A 6 -0.926 6.546 -1.166 1.00 0.00 N ATOM 68 CA ILE A 6 0.025 6.800 -2.242 1.00 0.00 C ATOM 69 C ILE A 6 1.223 7.602 -1.737 1.00 0.00 C ATOM 70 O ILE A 6 1.080 8.755 -1.330 1.00 0.00 O ATOM 71 CB ILE A 6 -0.635 7.568 -3.402 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.699 6.699 -4.077 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.414 8.009 -4.411 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.086 7.182 -5.458 1.00 0.00 C ATOM 0 H ILE A 6 -1.247 7.383 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 6 0.364 5.829 -2.602 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.120 8.458 -3.000 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.329 5.676 -4.149 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.588 6.673 -3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.069 8.550 -5.225 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.139 8.660 -3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.925 7.133 -4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.844 6.519 -5.876 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.486 8.194 -5.391 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.207 7.181 -6.103 1.00 0.00 H new ATOM 86 N PRO A 7 2.426 7.000 -1.755 1.00 0.00 N ATOM 87 CA PRO A 7 2.628 5.628 -2.233 1.00 0.00 C ATOM 88 C PRO A 7 2.040 4.590 -1.282 1.00 0.00 C ATOM 89 O PRO A 7 1.984 4.803 -0.070 1.00 0.00 O ATOM 90 CB PRO A 7 4.150 5.495 -2.293 1.00 0.00 C ATOM 91 CG PRO A 7 4.655 6.472 -1.289 1.00 0.00 C ATOM 92 CD PRO A 7 3.685 7.621 -1.306 1.00 0.00 C ATOM 0 HA PRO A 7 2.132 5.452 -3.188 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.469 4.481 -2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.528 5.721 -3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.709 6.021 -0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.661 6.807 -1.542 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.580 8.073 -0.320 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.008 8.410 -1.985 1.00 0.00 H new ATOM 100 N PRO A 8 1.593 3.449 -1.826 1.00 0.00 N ATOM 101 CA PRO A 8 1.006 2.368 -1.030 1.00 0.00 C ATOM 102 C PRO A 8 2.046 1.642 -0.182 1.00 0.00 C ATOM 103 O PRO A 8 3.170 1.410 -0.627 1.00 0.00 O ATOM 104 CB PRO A 8 0.424 1.427 -2.085 1.00 0.00 C ATOM 105 CG PRO A 8 1.247 1.671 -3.303 1.00 0.00 C ATOM 106 CD PRO A 8 1.628 3.126 -3.263 1.00 0.00 C ATOM 0 HA PRO A 8 0.269 2.739 -0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.487 0.387 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.629 1.641 -2.269 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.133 1.036 -3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.684 1.440 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.617 3.294 -3.689 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.929 3.740 -3.830 1.00 0.00 H new ATOM 114 N GLN A 9 1.663 1.287 1.040 1.00 0.00 N ATOM 115 CA GLN A 9 2.563 0.587 1.948 1.00 0.00 C ATOM 116 C GLN A 9 2.047 -0.816 2.253 1.00 0.00 C ATOM 117 O GLN A 9 0.869 -1.003 2.559 1.00 0.00 O ATOM 118 CB GLN A 9 2.723 1.377 3.249 1.00 0.00 C ATOM 119 CG GLN A 9 3.946 2.279 3.266 1.00 0.00 C ATOM 120 CD GLN A 9 3.600 3.735 3.022 1.00 0.00 C ATOM 121 OE1 GLN A 9 2.954 4.378 3.850 1.00 0.00 O ATOM 122 NE2 GLN A 9 4.028 4.261 1.882 1.00 0.00 N ATOM 0 H GLN A 9 0.736 1.473 1.424 1.00 0.00 H new ATOM 0 HA GLN A 9 3.534 0.499 1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.832 1.984 3.408 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.785 0.678 4.083 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.449 2.185 4.229 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.650 1.944 2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.560 3.690 1.225 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.825 5.236 1.662 1.00 0.00 H new ATOM 131 N CYS A 10 2.937 -1.800 2.166 1.00 0.00 N ATOM 132 CA CYS A 10 2.571 -3.186 2.432 1.00 0.00 C ATOM 133 C CYS A 10 3.378 -3.746 3.600 1.00 0.00 C ATOM 134 O CYS A 10 4.571 -4.019 3.469 1.00 0.00 O ATOM 135 CB CYS A 10 2.796 -4.044 1.186 1.00 0.00 C ATOM 136 SG CYS A 10 2.565 -3.147 -0.384 1.00 0.00 S ATOM 0 H CYS A 10 3.916 -1.663 1.914 1.00 0.00 H new ATOM 0 HA CYS A 10 1.514 -3.212 2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.807 -4.450 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.111 -4.891 1.213 1.00 0.00 H new ATOM 0 HG CYS A 10 2.779 -3.954 -1.380 1.00 0.00 H new