USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 7 GLN : amide:sc= -0.029 X(o=0.36,f=0.7) USER MOD Set 1.2: A 10 CYS SG : rot 43:sc= 0.388 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PRO A 5 -2.119 6.608 -0.637 1.00 0.00 N ATOM 55 CA PRO A 5 -0.714 6.984 -0.578 1.00 0.00 C ATOM 56 C PRO A 5 0.187 5.750 -0.632 1.00 0.00 C ATOM 57 O PRO A 5 1.196 5.754 -1.335 1.00 0.00 O ATOM 58 CB PRO A 5 -0.553 7.760 0.733 1.00 0.00 C ATOM 59 CG PRO A 5 -1.682 7.229 1.617 1.00 0.00 C ATOM 60 CD PRO A 5 -2.792 6.917 0.614 1.00 0.00 C ATOM 0 HA PRO A 5 -0.418 7.595 -1.431 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.424 7.584 1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.642 8.835 0.574 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.377 6.340 2.170 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.000 7.968 2.352 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.398 6.076 0.950 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.464 7.767 0.497 1.00 0.00 H new ATOM 68 N LEU A 6 -0.191 4.697 0.103 1.00 0.00 N ATOM 69 CA LEU A 6 0.544 3.445 0.184 1.00 0.00 C ATOM 70 C LEU A 6 -0.171 2.356 -0.626 1.00 0.00 C ATOM 71 O LEU A 6 -0.130 1.186 -0.251 1.00 0.00 O ATOM 72 CB LEU A 6 0.691 3.054 1.664 1.00 0.00 C ATOM 73 CG LEU A 6 1.286 4.146 2.571 1.00 0.00 C ATOM 74 CD1 LEU A 6 1.385 3.600 4.001 1.00 0.00 C ATOM 75 CD2 LEU A 6 2.667 4.613 2.098 1.00 0.00 C ATOM 0 H LEU A 6 -1.039 4.700 0.669 1.00 0.00 H new ATOM 0 HA LEU A 6 1.539 3.562 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.290 2.777 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.321 2.167 1.729 1.00 0.00 H new ATOM 0 HG LEU A 6 0.626 5.013 2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.805 4.365 4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.391 3.326 4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.029 2.720 4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.041 5.383 2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.355 3.768 2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.588 5.020 1.090 1.00 0.00 H new ATOM 87 N GLN A 7 -0.813 2.727 -1.745 1.00 0.00 N ATOM 88 CA GLN A 7 -1.478 1.784 -2.639 1.00 0.00 C ATOM 89 C GLN A 7 -0.458 0.813 -3.240 1.00 0.00 C ATOM 90 O GLN A 7 -0.716 -0.384 -3.322 1.00 0.00 O ATOM 91 CB GLN A 7 -2.231 2.553 -3.735 1.00 0.00 C ATOM 92 CG GLN A 7 -2.913 1.639 -4.765 1.00 0.00 C ATOM 93 CD GLN A 7 -3.983 0.747 -4.140 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.696 -0.360 -3.692 1.00 0.00 O ATOM 95 NE2 GLN A 7 -5.230 1.222 -4.118 1.00 0.00 N ATOM 0 H GLN A 7 -0.882 3.698 -2.051 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.202 1.197 -2.074 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.984 3.189 -3.270 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.533 3.212 -4.251 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.366 2.251 -5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.160 1.015 -5.246 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.430 2.146 -4.500 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.983 0.661 -3.720 1.00 0.00 H new ATOM 104 N TRP A 8 0.708 1.325 -3.647 1.00 0.00 N ATOM 105 CA TRP A 8 1.823 0.517 -4.125 1.00 0.00 C ATOM 106 C TRP A 8 2.301 -0.460 -3.043 1.00 0.00 C ATOM 107 O TRP A 8 2.700 -1.583 -3.342 1.00 0.00 O ATOM 108 CB TRP A 8 2.967 1.450 -4.542 1.00 0.00 C ATOM 109 CG TRP A 8 3.599 2.215 -3.415 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.190 3.414 -2.944 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.701 1.804 -2.549 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.950 3.775 -1.851 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.897 2.813 -1.561 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.531 0.663 -2.477 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.877 2.700 -0.563 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.529 0.550 -1.492 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.706 1.568 -0.538 1.00 0.00 C ATOM 0 H TRP A 8 0.902 2.326 -3.652 1.00 0.00 H new ATOM 0 HA TRP A 8 1.495 -0.074 -4.980 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.737 0.859 -5.038 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.588 2.160 -5.277 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.387 4.003 -3.362 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.828 4.640 -1.325 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.397 -0.136 -3.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.992 3.477 0.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.163 -0.324 -1.468 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.478 1.479 0.212 1.00 0.00 H new ATOM 128 N LEU A 9 2.270 -0.022 -1.780 1.00 0.00 N ATOM 129 CA LEU A 9 2.678 -0.828 -0.642 1.00 0.00 C ATOM 130 C LEU A 9 1.661 -1.958 -0.459 1.00 0.00 C ATOM 131 O LEU A 9 2.047 -3.108 -0.272 1.00 0.00 O ATOM 132 CB LEU A 9 2.832 0.083 0.592 1.00 0.00 C ATOM 133 CG LEU A 9 4.116 -0.194 1.390 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.438 0.975 2.325 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.983 -1.455 2.235 1.00 0.00 C ATOM 0 H LEU A 9 1.956 0.914 -1.524 1.00 0.00 H new ATOM 0 HA LEU A 9 3.649 -1.297 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.829 1.124 0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.970 -0.051 1.245 1.00 0.00 H new ATOM 0 HG LEU A 9 4.918 -0.325 0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.351 0.757 2.880 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.578 1.883 1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.614 1.119 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.908 -1.622 2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.158 -1.337 2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.788 -2.309 1.586 1.00 0.00 H new ATOM 147 N CYS A 10 0.366 -1.644 -0.584 1.00 0.00 N ATOM 148 CA CYS A 10 -0.702 -2.630 -0.571 1.00 0.00 C ATOM 149 C CYS A 10 -0.550 -3.663 -1.689 1.00 0.00 C ATOM 150 O CYS A 10 -0.582 -4.860 -1.412 1.00 0.00 O ATOM 151 CB CYS A 10 -2.074 -1.945 -0.620 1.00 0.00 C ATOM 152 SG CYS A 10 -3.423 -3.016 -1.183 1.00 0.00 S ATOM 0 H CYS A 10 0.035 -0.686 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.629 -3.177 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.315 -1.569 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.012 -1.081 -1.281 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.315 -4.183 -0.620 1.00 0.00 H new ATOM 157 N GLU A 11 -0.408 -3.218 -2.944 1.00 0.00 N ATOM 158 CA GLU A 11 -0.424 -4.117 -4.093 1.00 0.00 C ATOM 159 C GLU A 11 0.707 -5.151 -4.030 1.00 0.00 C ATOM 160 O GLU A 11 0.567 -6.235 -4.592 1.00 0.00 O ATOM 161 CB GLU A 11 -0.488 -3.327 -5.415 1.00 0.00 C ATOM 162 CG GLU A 11 0.857 -2.880 -6.005 1.00 0.00 C ATOM 163 CD GLU A 11 1.628 -3.999 -6.704 1.00 0.00 C ATOM 164 OE1 GLU A 11 1.037 -4.620 -7.614 1.00 0.00 O ATOM 165 OE2 GLU A 11 2.800 -4.210 -6.323 1.00 0.00 O ATOM 0 H GLU A 11 -0.280 -2.235 -3.185 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.340 -4.706 -4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.000 -3.941 -6.156 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.103 -2.441 -5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.680 -2.074 -6.717 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.475 -2.470 -5.206 1.00 0.00 H new ATOM 172 N LYS A 12 1.807 -4.828 -3.334 1.00 0.00 N ATOM 173 CA LYS A 12 2.925 -5.734 -3.123 1.00 0.00 C ATOM 174 C LYS A 12 2.732 -6.558 -1.844 1.00 0.00 C ATOM 175 O LYS A 12 2.720 -7.786 -1.907 1.00 0.00 O ATOM 176 CB LYS A 12 4.233 -4.931 -3.120 1.00 0.00 C ATOM 177 CG LYS A 12 5.456 -5.858 -3.165 1.00 0.00 C ATOM 178 CD LYS A 12 6.737 -5.104 -3.547 1.00 0.00 C ATOM 179 CE LYS A 12 7.203 -4.157 -2.439 1.00 0.00 C ATOM 180 NZ LYS A 12 8.397 -3.398 -2.845 1.00 0.00 N ATOM 0 H LYS A 12 1.938 -3.915 -2.899 1.00 0.00 H new ATOM 0 HA LYS A 12 2.975 -6.454 -3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.252 -4.259 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.278 -4.309 -2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.590 -6.329 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.278 -6.658 -3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.528 -5.822 -3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.563 -4.534 -4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.399 -3.465 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.424 -4.730 -1.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.686 -2.766 -2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.171 -4.058 -3.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.178 -2.833 -3.690 1.00 0.00 H new ATOM 194 N TYR A 13 2.591 -5.894 -0.687 1.00 0.00 N ATOM 195 CA TYR A 13 2.573 -6.541 0.622 1.00 0.00 C ATOM 196 C TYR A 13 1.158 -6.945 1.036 1.00 0.00 C ATOM 197 O TYR A 13 0.910 -8.126 1.277 1.00 0.00 O ATOM 198 CB TYR A 13 3.179 -5.620 1.690 1.00 0.00 C ATOM 199 CG TYR A 13 4.677 -5.406 1.585 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.193 -4.351 0.810 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.552 -6.188 2.364 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.555 -4.017 0.889 1.00 0.00 C ATOM 203 CE2 TYR A 13 6.926 -5.892 2.394 1.00 0.00 C ATOM 204 CZ TYR A 13 7.425 -4.797 1.670 1.00 0.00 C ATOM 205 OH TYR A 13 8.754 -4.493 1.725 1.00 0.00 O ATOM 0 H TYR A 13 2.485 -4.881 -0.640 1.00 0.00 H new ATOM 0 HA TYR A 13 3.175 -7.446 0.540 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.685 -4.650 1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.956 -6.034 2.673 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.540 -3.796 0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.167 -7.017 2.939 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.934 -3.161 0.350 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.598 -6.507 2.974 1.00 0.00 H new ATOM 0 HH TYR A 13 9.212 -5.132 2.311 1.00 0.00 H new ATOM 215 N PHE A 14 0.233 -5.981 1.134 1.00 0.00 N ATOM 216 CA PHE A 14 -1.084 -6.206 1.725 1.00 0.00 C ATOM 217 C PHE A 14 -2.048 -6.683 0.635 1.00 0.00 C ATOM 218 O PHE A 14 -3.014 -6.005 0.290 1.00 0.00 O ATOM 219 CB PHE A 14 -1.590 -4.933 2.431 1.00 0.00 C ATOM 220 CG PHE A 14 -0.552 -4.146 3.216 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.326 -4.801 4.102 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.454 -2.751 3.048 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.314 -4.069 4.786 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.539 -2.023 3.722 1.00 0.00 C ATOM 225 CZ PHE A 14 1.419 -2.680 4.597 1.00 0.00 C ATOM 0 H PHE A 14 0.380 -5.027 0.805 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.019 -6.981 2.488 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.024 -4.274 1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.394 -5.214 3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.241 -5.866 4.256 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.147 -2.239 2.397 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.992 -4.575 5.457 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.626 -0.958 3.568 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.176 -2.119 5.124 1.00 0.00 H new