USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 88:sc= 1.23 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 1.01 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.0188 F(o=-1.4,f=-0.019) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.213 -7.432 2.646 1.00 0.00 N HETATM 2 CA NLE A 1 -1.974 -6.408 1.884 1.00 0.00 C HETATM 3 C NLE A 1 -1.362 -5.023 2.060 1.00 0.00 C HETATM 4 O NLE A 1 -0.716 -4.743 3.070 1.00 0.00 O HETATM 5 CB NLE A 1 -3.422 -6.411 2.375 1.00 0.00 C HETATM 6 CG NLE A 1 -4.269 -7.517 1.766 1.00 0.00 C HETATM 7 CD NLE A 1 -5.132 -6.995 0.629 1.00 0.00 C HETATM 8 CE NLE A 1 -4.296 -6.386 -0.476 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.507 -8.408 2.623 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -3.621 -8.312 1.397 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -4.905 -7.955 2.535 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -3.716 -5.554 -0.077 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -3.620 -7.140 -0.878 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -4.950 -6.025 -1.270 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.732 -7.810 0.224 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.827 -6.248 1.013 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.429 -6.515 3.460 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.877 -5.448 2.145 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.937 -6.651 0.822 1.00 0.00 H new HETATM 0 H NLE A 1 -0.396 -7.159 3.192 1.00 0.00 H new ATOM 22 N CYS A 2 -1.571 -4.159 1.073 1.00 0.00 N ATOM 23 CA CYS A 2 -1.040 -2.801 1.120 1.00 0.00 C ATOM 24 C CYS A 2 -2.126 -1.808 1.522 1.00 0.00 C ATOM 25 O CYS A 2 -3.298 -1.987 1.191 1.00 0.00 O ATOM 26 CB CYS A 2 -0.454 -2.413 -0.238 1.00 0.00 C ATOM 27 SG CYS A 2 1.313 -2.816 -0.430 1.00 0.00 S ATOM 0 H CYS A 2 -2.104 -4.374 0.231 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.249 -2.771 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.018 -2.918 -1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.589 -1.342 -0.387 1.00 0.00 H new ATOM 32 N THR A 3 -1.728 -0.762 2.238 1.00 0.00 N ATOM 33 CA THR A 3 -2.668 0.260 2.685 1.00 0.00 C ATOM 34 C THR A 3 -3.099 1.148 1.523 1.00 0.00 C ATOM 35 O THR A 3 -2.294 1.490 0.657 1.00 0.00 O ATOM 36 CB THR A 3 -2.040 1.113 3.788 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.992 1.911 3.270 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.473 0.294 4.928 1.00 0.00 C ATOM 0 H THR A 3 -0.762 -0.599 2.521 1.00 0.00 H new ATOM 0 HA THR A 3 -3.550 -0.242 3.082 1.00 0.00 H new ATOM 0 HB THR A 3 -2.852 1.730 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.358 2.757 2.939 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.043 0.960 5.676 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.268 -0.297 5.383 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.699 -0.372 4.547 1.00 0.00 H new ATOM 46 N ALA A 4 -4.376 1.516 1.509 1.00 0.00 N ATOM 47 CA ALA A 4 -4.916 2.365 0.453 1.00 0.00 C ATOM 48 C ALA A 4 -4.345 3.776 0.536 1.00 0.00 C ATOM 49 O ALA A 4 -5.078 4.740 0.763 1.00 0.00 O ATOM 50 CB ALA A 4 -6.434 2.401 0.530 1.00 0.00 C ATOM 0 H ALA A 4 -5.056 1.240 2.217 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.622 1.940 -0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.824 3.038 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.828 1.392 0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.740 2.799 1.498 1.00 0.00 H new ATOM 56 N SER A 5 -3.034 3.891 0.353 1.00 0.00 N ATOM 57 CA SER A 5 -2.365 5.185 0.408 1.00 0.00 C ATOM 58 C SER A 5 -1.326 5.309 -0.701 1.00 0.00 C ATOM 59 O SER A 5 -0.851 4.306 -1.235 1.00 0.00 O ATOM 60 CB SER A 5 -1.699 5.380 1.772 1.00 0.00 C ATOM 61 OG SER A 5 -0.913 4.255 2.122 1.00 0.00 O ATOM 0 H SER A 5 -2.414 3.103 0.165 1.00 0.00 H new ATOM 0 HA SER A 5 -3.117 5.961 0.264 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.073 6.272 1.750 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.462 5.545 2.532 1.00 0.00 H new ATOM 0 HG SER A 5 -0.498 4.406 2.997 1.00 0.00 H new ATOM 67 N ILE A 6 -0.977 6.544 -1.043 1.00 0.00 N ATOM 68 CA ILE A 6 0.006 6.798 -2.090 1.00 0.00 C ATOM 69 C ILE A 6 1.184 7.609 -1.553 1.00 0.00 C ATOM 70 O ILE A 6 1.006 8.720 -1.054 1.00 0.00 O ATOM 71 CB ILE A 6 -0.621 7.554 -3.275 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.924 6.878 -3.708 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.358 7.622 -4.438 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.166 7.603 -3.239 1.00 0.00 C ATOM 0 H ILE A 6 -1.360 7.385 -0.611 1.00 0.00 H new ATOM 0 HA ILE A 6 0.362 5.826 -2.433 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.849 8.571 -2.957 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.943 6.807 -4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.941 5.859 -3.322 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.100 8.160 -5.268 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.262 8.143 -4.123 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.614 6.612 -4.757 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.051 7.068 -3.582 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.170 7.651 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.173 8.614 -3.646 1.00 0.00 H new ATOM 86 N PRO A 7 2.409 7.063 -1.646 1.00 0.00 N ATOM 87 CA PRO A 7 2.656 5.742 -2.234 1.00 0.00 C ATOM 88 C PRO A 7 2.097 4.614 -1.373 1.00 0.00 C ATOM 89 O PRO A 7 2.042 4.724 -0.148 1.00 0.00 O ATOM 90 CB PRO A 7 4.182 5.658 -2.300 1.00 0.00 C ATOM 91 CG PRO A 7 4.659 6.585 -1.236 1.00 0.00 C ATOM 92 CD PRO A 7 3.654 7.702 -1.181 1.00 0.00 C ATOM 0 HA PRO A 7 2.170 5.631 -3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.530 4.640 -2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.553 5.957 -3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.728 6.074 -0.275 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.654 6.966 -1.467 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.549 8.099 -0.171 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.943 8.534 -1.823 1.00 0.00 H new ATOM 100 N PRO A 8 1.674 3.513 -2.010 1.00 0.00 N ATOM 101 CA PRO A 8 1.115 2.357 -1.305 1.00 0.00 C ATOM 102 C PRO A 8 2.183 1.545 -0.579 1.00 0.00 C ATOM 103 O PRO A 8 3.235 1.243 -1.142 1.00 0.00 O ATOM 104 CB PRO A 8 0.489 1.532 -2.429 1.00 0.00 C ATOM 105 CG PRO A 8 1.290 1.874 -3.637 1.00 0.00 C ATOM 106 CD PRO A 8 1.708 3.311 -3.469 1.00 0.00 C ATOM 0 HA PRO A 8 0.410 2.654 -0.528 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.536 0.465 -2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.563 1.783 -2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.160 1.223 -3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.701 1.743 -4.545 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.704 3.489 -3.875 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.028 3.989 -3.984 1.00 0.00 H new ATOM 114 N GLN A 9 1.905 1.193 0.672 1.00 0.00 N ATOM 115 CA GLN A 9 2.841 0.414 1.474 1.00 0.00 C ATOM 116 C GLN A 9 2.164 -0.833 2.036 1.00 0.00 C ATOM 117 O GLN A 9 0.966 -0.829 2.315 1.00 0.00 O ATOM 118 CB GLN A 9 3.401 1.265 2.615 1.00 0.00 C ATOM 119 CG GLN A 9 4.333 0.502 3.543 1.00 0.00 C ATOM 120 CD GLN A 9 5.793 0.661 3.164 1.00 0.00 C ATOM 121 OE1 GLN A 9 6.052 0.858 1.876 1.00 0.00 O flip ATOM 122 NE2 GLN A 9 6.678 0.605 4.018 1.00 0.00 N flip ATOM 0 H GLN A 9 1.038 1.435 1.152 1.00 0.00 H new ATOM 0 HA GLN A 9 3.663 0.102 0.830 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.938 2.115 2.194 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.572 1.668 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.187 0.851 4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.070 -0.556 3.526 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.434 0.452 4.996 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.656 0.712 3.747 1.00 0.00 H new ATOM 131 N CYS A 10 2.941 -1.899 2.199 1.00 0.00 N ATOM 132 CA CYS A 10 2.417 -3.154 2.725 1.00 0.00 C ATOM 133 C CYS A 10 2.970 -3.436 4.117 1.00 0.00 C ATOM 134 O CYS A 10 3.877 -2.750 4.589 1.00 0.00 O ATOM 135 CB CYS A 10 2.759 -4.307 1.782 1.00 0.00 C ATOM 136 SG CYS A 10 1.505 -4.613 0.497 1.00 0.00 S ATOM 0 H CYS A 10 3.936 -1.919 1.974 1.00 0.00 H new ATOM 0 HA CYS A 10 1.333 -3.064 2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.714 -4.097 1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.891 -5.216 2.369 1.00 0.00 H new ATOM 141 N TYR A 11 2.415 -4.452 4.771 1.00 0.00 N ATOM 142 CA TYR A 11 2.848 -4.828 6.112 1.00 0.00 C ATOM 143 C TYR A 11 3.916 -5.915 6.053 1.00 0.00 C ATOM 144 O TYR A 11 5.101 -5.569 5.867 1.00 0.00 O ATOM 145 CB TYR A 11 1.655 -5.316 6.936 1.00 0.00 C ATOM 146 CG TYR A 11 1.469 -4.572 8.237 1.00 0.00 C ATOM 147 CD1 TYR A 11 0.831 -3.338 8.269 1.00 0.00 C ATOM 148 CD2 TYR A 11 1.929 -5.104 9.435 1.00 0.00 C ATOM 149 CE1 TYR A 11 0.658 -2.654 9.458 1.00 0.00 C ATOM 150 CE2 TYR A 11 1.760 -4.426 10.628 1.00 0.00 C ATOM 151 CZ TYR A 11 1.124 -3.203 10.634 1.00 0.00 C ATOM 152 OH TYR A 11 0.953 -2.526 11.820 1.00 0.00 O ATOM 153 OXT TYR A 11 3.559 -7.104 6.195 1.00 0.00 O ATOM 0 H TYR A 11 1.664 -5.030 4.393 1.00 0.00 H new ATOM 0 HA TYR A 11 3.277 -3.947 6.590 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.748 -5.218 6.339 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.783 -6.377 7.150 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.464 -2.906 7.350 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.427 -6.063 9.434 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.161 -1.695 9.466 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.125 -4.853 11.551 1.00 0.00 H new ATOM 0 HH TYR A 11 1.337 -3.050 12.554 1.00 0.00 H new TER 163 TYR A 11