USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 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 5 GLN : amide:sc= -5.86! C(o=-5.9!,f=-14!) USER MOD Single : A 9 HIS : no HD1:sc= -0.0463 X(o=-0.046,f=-0.13) USER MOD Single : A 10 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -4.038 4.321 1.020 1.00 0.00 N ATOM 23 CA CYS A 2 -3.147 3.245 1.539 1.00 0.00 C ATOM 24 C CYS A 2 -2.330 2.647 0.396 1.00 0.00 C ATOM 25 O CYS A 2 -2.830 1.899 -0.419 1.00 0.00 O ATOM 26 CB CYS A 2 -4.074 2.194 2.134 1.00 0.00 C ATOM 27 SG CYS A 2 -5.235 1.621 0.871 1.00 0.00 S ATOM 0 HA CYS A 2 -2.442 3.623 2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.492 1.355 2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.619 2.613 2.980 1.00 0.00 H new ATOM 32 N VAL A 3 -1.078 2.980 0.332 1.00 0.00 N ATOM 33 CA VAL A 3 -0.219 2.441 -0.764 1.00 0.00 C ATOM 34 C VAL A 3 1.248 2.451 -0.354 1.00 0.00 C ATOM 35 O VAL A 3 2.140 2.315 -1.167 1.00 0.00 O ATOM 36 CB VAL A 3 -0.444 3.396 -1.924 1.00 0.00 C ATOM 37 CG1 VAL A 3 0.586 3.127 -3.023 1.00 0.00 C ATOM 38 CG2 VAL A 3 -1.857 3.204 -2.482 1.00 0.00 C ATOM 0 H VAL A 3 -0.606 3.602 0.988 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.467 1.409 -1.012 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.332 4.421 -1.572 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.421 3.814 -3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.590 3.274 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.482 2.101 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.016 3.890 -3.314 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.974 2.178 -2.830 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.588 3.407 -1.699 1.00 0.00 H new ATOM 48 N VAL A 4 1.498 2.607 0.900 1.00 0.00 N ATOM 49 CA VAL A 4 2.905 2.627 1.380 1.00 0.00 C ATOM 50 C VAL A 4 3.603 1.327 0.984 1.00 0.00 C ATOM 51 O VAL A 4 2.992 0.412 0.470 1.00 0.00 O ATOM 52 CB VAL A 4 2.816 2.769 2.899 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.828 1.744 3.462 1.00 0.00 C ATOM 54 CG2 VAL A 4 4.191 2.548 3.530 1.00 0.00 C ATOM 0 H VAL A 4 0.790 2.723 1.625 1.00 0.00 H new ATOM 0 HA VAL A 4 3.484 3.442 0.945 1.00 0.00 H new ATOM 0 HB VAL A 4 2.470 3.775 3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.770 1.851 4.545 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.843 1.912 3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.167 0.738 3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.115 2.652 4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.547 1.547 3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.892 3.287 3.143 1.00 0.00 H new ATOM 64 N GLN A 5 4.879 1.249 1.202 1.00 0.00 N ATOM 65 CA GLN A 5 5.626 0.019 0.819 1.00 0.00 C ATOM 66 C GLN A 5 5.360 -0.310 -0.648 1.00 0.00 C ATOM 67 O GLN A 5 4.391 -0.959 -0.988 1.00 0.00 O ATOM 68 CB GLN A 5 5.090 -1.098 1.706 1.00 0.00 C ATOM 69 CG GLN A 5 5.168 -0.687 3.178 1.00 0.00 C ATOM 70 CD GLN A 5 5.498 -1.910 4.036 1.00 0.00 C ATOM 71 OE1 GLN A 5 5.467 -3.027 3.560 1.00 0.00 O ATOM 72 NE2 GLN A 5 5.808 -1.747 5.292 1.00 0.00 N ATOM 0 H GLN A 5 5.442 1.984 1.630 1.00 0.00 H new ATOM 0 HA GLN A 5 6.701 0.147 0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.058 -1.322 1.438 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.666 -2.009 1.544 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.931 0.080 3.312 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.220 -0.253 3.495 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.835 -0.810 5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.024 -2.557 5.873 1.00 0.00 H new ATOM 81 N ASP A 6 6.219 0.134 -1.510 1.00 0.00 N ATOM 82 CA ASP A 6 6.045 -0.138 -2.967 1.00 0.00 C ATOM 83 C ASP A 6 6.082 -1.643 -3.224 1.00 0.00 C ATOM 84 O ASP A 6 5.600 -2.131 -4.227 1.00 0.00 O ATOM 85 CB ASP A 6 7.241 0.540 -3.631 1.00 0.00 C ATOM 86 CG ASP A 6 6.749 1.624 -4.592 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.146 1.272 -5.592 1.00 0.00 O ATOM 88 OD2 ASP A 6 6.984 2.788 -4.311 1.00 0.00 O ATOM 0 H ASP A 6 7.046 0.681 -1.271 1.00 0.00 H new ATOM 0 HA ASP A 6 5.094 0.231 -3.351 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.890 0.979 -2.873 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.835 -0.197 -4.171 1.00 0.00 H new ATOM 93 N TRP A 7 6.656 -2.375 -2.315 1.00 0.00 N ATOM 94 CA TRP A 7 6.744 -3.856 -2.472 1.00 0.00 C ATOM 95 C TRP A 7 5.893 -4.539 -1.406 1.00 0.00 C ATOM 96 O TRP A 7 5.637 -5.726 -1.460 1.00 0.00 O ATOM 97 CB TRP A 7 8.222 -4.197 -2.257 1.00 0.00 C ATOM 98 CG TRP A 7 8.794 -3.353 -1.160 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.709 -2.377 -1.335 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.499 -3.384 0.267 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.002 -1.809 -0.108 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.279 -2.395 0.910 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.642 -4.166 1.055 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.210 -2.190 2.288 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.567 -3.964 2.442 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.350 -2.977 3.058 1.00 0.00 C ATOM 0 H TRP A 7 7.074 -2.009 -1.459 1.00 0.00 H new ATOM 0 HA TRP A 7 6.385 -4.189 -3.446 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.326 -5.252 -2.005 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.778 -4.033 -3.180 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.143 -2.086 -2.280 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.670 -1.050 0.027 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.035 -4.929 0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.817 -1.429 2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.903 -4.572 3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.288 -2.826 4.126 1.00 0.00 H new ATOM 117 N GLY A 8 5.470 -3.794 -0.430 1.00 0.00 N ATOM 118 CA GLY A 8 4.649 -4.377 0.662 1.00 0.00 C ATOM 119 C GLY A 8 3.188 -3.977 0.473 1.00 0.00 C ATOM 120 O GLY A 8 2.650 -3.172 1.207 1.00 0.00 O ATOM 0 H GLY A 8 5.659 -2.796 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.742 -5.463 0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.010 -4.027 1.629 1.00 0.00 H new ATOM 124 N HIS A 9 2.546 -4.533 -0.513 1.00 0.00 N ATOM 125 CA HIS A 9 1.116 -4.190 -0.765 1.00 0.00 C ATOM 126 C HIS A 9 0.208 -4.941 0.214 1.00 0.00 C ATOM 127 O HIS A 9 0.421 -6.099 0.515 1.00 0.00 O ATOM 128 CB HIS A 9 0.849 -4.655 -2.197 1.00 0.00 C ATOM 129 CG HIS A 9 1.541 -3.735 -3.162 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.755 -4.079 -4.489 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.074 -2.479 -3.011 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.390 -3.049 -5.077 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.609 -2.047 -4.222 1.00 0.00 N ATOM 0 H HIS A 9 2.949 -5.212 -1.159 1.00 0.00 H new ATOM 0 HA HIS A 9 0.918 -3.127 -0.632 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.207 -5.676 -2.331 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.223 -4.665 -2.393 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.078 -1.912 -2.092 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.687 -3.034 -6.115 1.00 0.00 H new ATOM 0 HE2 HIS A 9 3.069 -1.157 -4.414 1.00 0.00 H new ATOM 141 N HIS A 10 -0.810 -4.288 0.709 1.00 0.00 N ATOM 142 CA HIS A 10 -1.738 -4.960 1.665 1.00 0.00 C ATOM 143 C HIS A 10 -2.987 -5.447 0.927 1.00 0.00 C ATOM 144 O HIS A 10 -3.104 -6.605 0.580 1.00 0.00 O ATOM 145 CB HIS A 10 -2.107 -3.882 2.685 1.00 0.00 C ATOM 146 CG HIS A 10 -1.300 -4.081 3.940 1.00 0.00 C ATOM 147 ND1 HIS A 10 -1.154 -5.324 4.535 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.589 -3.205 4.721 1.00 0.00 C ATOM 149 CE1 HIS A 10 -0.380 -5.163 5.624 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.009 -3.890 5.784 1.00 0.00 N ATOM 0 H HIS A 10 -1.039 -3.318 0.492 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.285 -5.831 2.139 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.915 -2.893 2.270 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.172 -3.931 2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.494 -2.145 4.538 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.094 -5.965 6.288 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.574 -3.503 6.526 1.00 0.00 H new ATOM 158 N ARG A 11 -3.920 -4.569 0.683 1.00 0.00 N ATOM 159 CA ARG A 11 -5.162 -4.978 -0.036 1.00 0.00 C ATOM 160 C ARG A 11 -6.003 -3.749 -0.392 1.00 0.00 C ATOM 161 O ARG A 11 -7.187 -3.697 -0.126 1.00 0.00 O ATOM 162 CB ARG A 11 -5.915 -5.872 0.947 1.00 0.00 C ATOM 163 CG ARG A 11 -6.135 -5.118 2.257 1.00 0.00 C ATOM 164 CD ARG A 11 -6.453 -6.115 3.372 1.00 0.00 C ATOM 165 NE ARG A 11 -5.131 -6.667 3.779 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.934 -7.047 5.012 1.00 0.00 C ATOM 167 NH1 ARG A 11 -4.832 -6.156 5.960 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.837 -8.317 5.296 1.00 0.00 N ATOM 0 H ARG A 11 -3.877 -3.585 0.950 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.942 -5.493 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.873 -6.171 0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.349 -6.785 1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.245 -4.543 2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.953 -4.407 2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.952 -5.626 4.209 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.119 -6.903 3.020 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.379 -6.748 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.906 -5.163 5.737 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.678 -6.452 6.924 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.915 -9.013 4.554 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.683 -8.614 6.260 1.00 0.00 H new ATOM 182 N CYS A 12 -5.401 -2.760 -0.994 1.00 0.00 N ATOM 183 CA CYS A 12 -6.168 -1.540 -1.367 1.00 0.00 C ATOM 184 C CYS A 12 -6.783 -1.707 -2.758 1.00 0.00 C ATOM 185 O CYS A 12 -7.986 -1.726 -2.919 1.00 0.00 O ATOM 186 CB CYS A 12 -5.136 -0.414 -1.365 1.00 0.00 C ATOM 187 SG CYS A 12 -4.505 -0.179 0.314 1.00 0.00 S ATOM 0 H CYS A 12 -4.412 -2.745 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.991 -1.340 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.317 -0.655 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.588 0.509 -1.728 1.00 0.00 H new