USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 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= -1.95! C(o=-1.9!,f=-3.2!) USER MOD Single : A 9 HIS : no HE2:sc= -6.59! C(o=-6.6!,f=-11!) USER MOD Single : A 10 HIS : no HD1:sc= -0.253 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -4.148 4.493 0.283 1.00 0.00 N ATOM 23 CA CYS A 2 -3.148 3.525 0.825 1.00 0.00 C ATOM 24 C CYS A 2 -2.130 3.120 -0.246 1.00 0.00 C ATOM 25 O CYS A 2 -2.467 2.498 -1.234 1.00 0.00 O ATOM 26 CB CYS A 2 -3.965 2.304 1.251 1.00 0.00 C ATOM 27 SG CYS A 2 -4.906 1.679 -0.167 1.00 0.00 S ATOM 0 HA CYS A 2 -2.581 3.960 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.304 1.526 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.643 2.572 2.061 1.00 0.00 H new ATOM 32 N VAL A 3 -0.887 3.459 -0.048 1.00 0.00 N ATOM 33 CA VAL A 3 0.155 3.079 -1.047 1.00 0.00 C ATOM 34 C VAL A 3 1.505 2.858 -0.367 1.00 0.00 C ATOM 35 O VAL A 3 2.527 2.713 -1.010 1.00 0.00 O ATOM 36 CB VAL A 3 0.222 4.257 -2.006 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.484 4.146 -2.864 1.00 0.00 C ATOM 38 CG2 VAL A 3 -1.013 4.252 -2.912 1.00 0.00 C ATOM 0 H VAL A 3 -0.546 3.981 0.759 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.087 2.146 -1.557 1.00 0.00 H new ATOM 0 HB VAL A 3 0.250 5.186 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.532 4.990 -3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.363 4.152 -2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.457 3.216 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.964 5.097 -3.599 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.043 3.323 -3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.912 4.333 -2.302 1.00 0.00 H new ATOM 48 N VAL A 4 1.510 2.824 0.925 1.00 0.00 N ATOM 49 CA VAL A 4 2.791 2.606 1.664 1.00 0.00 C ATOM 50 C VAL A 4 3.449 1.308 1.198 1.00 0.00 C ATOM 51 O VAL A 4 2.869 0.527 0.469 1.00 0.00 O ATOM 52 CB VAL A 4 2.416 2.526 3.156 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.092 1.781 3.332 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.512 1.785 3.936 1.00 0.00 C ATOM 0 H VAL A 4 0.684 2.937 1.513 1.00 0.00 H new ATOM 0 HA VAL A 4 3.504 3.410 1.484 1.00 0.00 H new ATOM 0 HB VAL A 4 2.315 3.542 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.840 1.732 4.391 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.304 2.309 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.188 0.770 2.935 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.237 1.734 4.990 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.621 0.775 3.540 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.456 2.319 3.833 1.00 0.00 H new ATOM 64 N GLN A 5 4.663 1.079 1.610 1.00 0.00 N ATOM 65 CA GLN A 5 5.376 -0.157 1.195 1.00 0.00 C ATOM 66 C GLN A 5 5.252 -0.347 -0.309 1.00 0.00 C ATOM 67 O GLN A 5 4.264 -0.839 -0.814 1.00 0.00 O ATOM 68 CB GLN A 5 4.688 -1.296 1.930 1.00 0.00 C ATOM 69 CG GLN A 5 5.219 -1.378 3.360 1.00 0.00 C ATOM 70 CD GLN A 5 4.495 -2.498 4.109 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.466 -2.973 3.668 1.00 0.00 O ATOM 72 NE2 GLN A 5 4.992 -2.942 5.229 1.00 0.00 N ATOM 0 H GLN A 5 5.195 1.700 2.220 1.00 0.00 H new ATOM 0 HA GLN A 5 6.439 -0.113 1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.610 -1.137 1.940 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.866 -2.238 1.411 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.292 -1.567 3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.067 -0.427 3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.855 -2.543 5.598 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.518 -3.689 5.737 1.00 0.00 H new ATOM 81 N ASP A 6 6.256 0.046 -1.015 1.00 0.00 N ATOM 82 CA ASP A 6 6.244 -0.088 -2.498 1.00 0.00 C ATOM 83 C ASP A 6 6.474 -1.544 -2.907 1.00 0.00 C ATOM 84 O ASP A 6 6.109 -1.962 -3.989 1.00 0.00 O ATOM 85 CB ASP A 6 7.408 0.776 -2.961 1.00 0.00 C ATOM 86 CG ASP A 6 6.918 2.204 -3.202 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.907 2.356 -3.867 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.559 3.120 -2.713 1.00 0.00 O ATOM 0 H ASP A 6 7.103 0.463 -0.630 1.00 0.00 H new ATOM 0 HA ASP A 6 5.293 0.215 -2.935 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.198 0.773 -2.210 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.836 0.368 -3.876 1.00 0.00 H new ATOM 93 N TRP A 7 7.083 -2.314 -2.053 1.00 0.00 N ATOM 94 CA TRP A 7 7.348 -3.741 -2.389 1.00 0.00 C ATOM 95 C TRP A 7 6.523 -4.659 -1.493 1.00 0.00 C ATOM 96 O TRP A 7 6.367 -5.833 -1.761 1.00 0.00 O ATOM 97 CB TRP A 7 8.839 -3.950 -2.118 1.00 0.00 C ATOM 98 CG TRP A 7 9.243 -3.261 -0.845 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.037 -2.169 -0.775 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.890 -3.593 0.531 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.198 -1.812 0.553 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.509 -2.662 1.396 1.00 0.00 C ATOM 103 CE3 TRP A 7 8.106 -4.604 1.103 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.350 -2.729 2.781 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.942 -4.678 2.496 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.565 -3.743 3.334 1.00 0.00 C ATOM 0 H TRP A 7 7.410 -2.017 -1.134 1.00 0.00 H new ATOM 0 HA TRP A 7 7.081 -3.970 -3.421 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.056 -5.016 -2.047 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.424 -3.561 -2.951 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.475 -1.657 -1.619 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.756 -1.019 0.870 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.624 -5.332 0.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.830 -2.003 3.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.332 -5.460 2.924 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.438 -3.807 4.405 1.00 0.00 H new ATOM 117 N GLY A 8 6.005 -4.132 -0.423 1.00 0.00 N ATOM 118 CA GLY A 8 5.203 -4.969 0.509 1.00 0.00 C ATOM 119 C GLY A 8 3.764 -4.465 0.538 1.00 0.00 C ATOM 120 O GLY A 8 3.325 -3.858 1.494 1.00 0.00 O ATOM 0 H GLY A 8 6.102 -3.154 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.228 -6.011 0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.633 -4.931 1.510 1.00 0.00 H new ATOM 124 N HIS A 9 3.025 -4.712 -0.504 1.00 0.00 N ATOM 125 CA HIS A 9 1.612 -4.249 -0.540 1.00 0.00 C ATOM 126 C HIS A 9 0.724 -5.199 0.267 1.00 0.00 C ATOM 127 O HIS A 9 1.171 -6.218 0.757 1.00 0.00 O ATOM 128 CB HIS A 9 1.226 -4.279 -2.017 1.00 0.00 C ATOM 129 CG HIS A 9 2.104 -3.335 -2.789 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.752 -2.857 -4.041 1.00 0.00 N ATOM 131 CD2 HIS A 9 3.325 -2.775 -2.503 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.742 -2.047 -4.459 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.725 -1.962 -3.559 1.00 0.00 N ATOM 0 H HIS A 9 3.338 -5.215 -1.334 1.00 0.00 H new ATOM 0 HA HIS A 9 1.490 -3.256 -0.106 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.330 -5.291 -2.409 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.180 -3.997 -2.135 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.898 -3.079 -4.553 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.889 -2.940 -1.597 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.742 -1.529 -5.407 1.00 0.00 H new ATOM 141 N HIS A 10 -0.531 -4.876 0.409 1.00 0.00 N ATOM 142 CA HIS A 10 -1.448 -5.764 1.185 1.00 0.00 C ATOM 143 C HIS A 10 -2.768 -5.943 0.428 1.00 0.00 C ATOM 144 O HIS A 10 -2.935 -6.878 -0.329 1.00 0.00 O ATOM 145 CB HIS A 10 -1.687 -5.084 2.553 1.00 0.00 C ATOM 146 CG HIS A 10 -1.093 -3.696 2.590 1.00 0.00 C ATOM 147 ND1 HIS A 10 0.062 -3.405 3.301 1.00 0.00 N ATOM 148 CD2 HIS A 10 -1.483 -2.515 2.009 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.325 -2.097 3.129 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.585 -1.506 2.350 1.00 0.00 N ATOM 0 H HIS A 10 -0.963 -4.037 0.023 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.014 -6.754 1.324 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.757 -5.029 2.751 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.247 -5.691 3.344 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.354 -2.387 1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.170 -1.587 3.568 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.616 -0.527 2.066 1.00 0.00 H new ATOM 158 N ARG A 11 -3.705 -5.060 0.622 1.00 0.00 N ATOM 159 CA ARG A 11 -5.003 -5.188 -0.086 1.00 0.00 C ATOM 160 C ARG A 11 -5.711 -3.826 -0.096 1.00 0.00 C ATOM 161 O ARG A 11 -6.392 -3.456 0.839 1.00 0.00 O ATOM 162 CB ARG A 11 -5.761 -6.254 0.726 1.00 0.00 C ATOM 163 CG ARG A 11 -7.235 -5.878 0.899 1.00 0.00 C ATOM 164 CD ARG A 11 -8.022 -7.116 1.345 1.00 0.00 C ATOM 165 NE ARG A 11 -9.451 -6.779 1.093 1.00 0.00 N ATOM 166 CZ ARG A 11 -10.035 -7.185 0.000 1.00 0.00 C ATOM 167 NH1 ARG A 11 -10.019 -8.451 -0.318 1.00 0.00 N ATOM 168 NH2 ARG A 11 -10.643 -6.325 -0.770 1.00 0.00 N ATOM 0 H ARG A 11 -3.626 -4.254 1.242 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.920 -5.483 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.686 -7.218 0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.295 -6.368 1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.336 -5.083 1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.637 -5.495 -0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.720 -7.999 0.782 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.848 -7.335 2.399 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.973 -6.230 1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.550 -9.123 0.289 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.476 -8.768 -1.173 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.661 -5.337 -0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.100 -6.641 -1.625 1.00 0.00 H new ATOM 182 N CYS A 12 -5.538 -3.068 -1.144 1.00 0.00 N ATOM 183 CA CYS A 12 -6.186 -1.724 -1.211 1.00 0.00 C ATOM 184 C CYS A 12 -7.465 -1.785 -2.058 1.00 0.00 C ATOM 185 O CYS A 12 -8.528 -2.108 -1.566 1.00 0.00 O ATOM 186 CB CYS A 12 -5.144 -0.814 -1.866 1.00 0.00 C ATOM 187 SG CYS A 12 -4.066 -0.109 -0.592 1.00 0.00 S ATOM 0 H CYS A 12 -4.976 -3.320 -1.957 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.482 -1.361 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.552 -1.381 -2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.640 -0.016 -2.420 1.00 0.00 H new