USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 1 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.043) USER MOD Single : A 1 ASN N :NH3+ -120:sc= 0.0457 (180deg=-0.0516) USER MOD Single : A 9 ASN : amide:sc= -7.42! C(o=-7.4!,f=-13!) USER MOD Single : A 13 THR OG1 : rot 84:sc= 0.327 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -4.893 0.725 -11.539 1.00 0.00 N ATOM 2 CA ASN A 1 -3.500 0.460 -11.076 1.00 0.00 C ATOM 3 C ASN A 1 -3.438 -0.865 -10.312 1.00 0.00 C ATOM 4 O ASN A 1 -4.426 -1.338 -9.785 1.00 0.00 O ATOM 5 CB ASN A 1 -3.161 1.630 -10.154 1.00 0.00 C ATOM 6 CG ASN A 1 -2.912 2.884 -10.995 1.00 0.00 C ATOM 7 OD1 ASN A 1 -3.506 3.917 -10.757 1.00 0.00 O ATOM 8 ND2 ASN A 1 -2.055 2.836 -11.977 1.00 0.00 N ATOM 0 H1 ASN A 1 -4.906 0.796 -12.576 1.00 0.00 H new ATOM 0 H2 ASN A 1 -5.513 -0.054 -11.237 1.00 0.00 H new ATOM 0 H3 ASN A 1 -5.232 1.617 -11.126 1.00 0.00 H new ATOM 0 HA ASN A 1 -2.797 0.378 -11.905 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -3.978 1.804 -9.454 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -2.277 1.395 -9.560 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -1.883 3.666 -12.545 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -1.556 1.969 -12.177 1.00 0.00 H new ATOM 17 N ASP A 2 -2.282 -1.469 -10.247 1.00 0.00 N ATOM 18 CA ASP A 2 -2.154 -2.764 -9.519 1.00 0.00 C ATOM 19 C ASP A 2 -1.017 -2.687 -8.497 1.00 0.00 C ATOM 20 O ASP A 2 -0.246 -3.612 -8.342 1.00 0.00 O ATOM 21 CB ASP A 2 -1.830 -3.795 -10.599 1.00 0.00 C ATOM 22 CG ASP A 2 -3.131 -4.352 -11.180 1.00 0.00 C ATOM 23 OD1 ASP A 2 -4.185 -3.923 -10.739 1.00 0.00 O ATOM 24 OD2 ASP A 2 -3.052 -5.197 -12.056 1.00 0.00 O ATOM 0 H ASP A 2 -1.420 -1.121 -10.667 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.060 -3.018 -8.969 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.234 -3.336 -11.388 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.232 -4.603 -10.178 1.00 0.00 H new ATOM 29 N ASP A 3 -0.905 -1.589 -7.800 1.00 0.00 N ATOM 30 CA ASP A 3 0.185 -1.457 -6.792 1.00 0.00 C ATOM 31 C ASP A 3 -0.398 -1.087 -5.425 1.00 0.00 C ATOM 32 O ASP A 3 -1.587 -1.190 -5.198 1.00 0.00 O ATOM 33 CB ASP A 3 1.076 -0.332 -7.318 1.00 0.00 C ATOM 34 CG ASP A 3 2.501 -0.524 -6.796 1.00 0.00 C ATOM 35 OD1 ASP A 3 3.238 -1.279 -7.408 1.00 0.00 O ATOM 36 OD2 ASP A 3 2.831 0.086 -5.792 1.00 0.00 O ATOM 0 H ASP A 3 -1.520 -0.779 -7.885 1.00 0.00 H new ATOM 0 HA ASP A 3 0.738 -2.387 -6.658 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.074 -0.331 -8.408 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.687 0.635 -6.998 1.00 0.00 H new ATOM 41 N CYS A 4 0.432 -0.661 -4.512 1.00 0.00 N ATOM 42 CA CYS A 4 -0.073 -0.289 -3.160 1.00 0.00 C ATOM 43 C CYS A 4 -0.354 1.216 -3.092 1.00 0.00 C ATOM 44 O CYS A 4 0.292 1.945 -2.366 1.00 0.00 O ATOM 45 CB CYS A 4 1.054 -0.670 -2.200 1.00 0.00 C ATOM 46 SG CYS A 4 0.787 -2.356 -1.594 1.00 0.00 S ATOM 0 H CYS A 4 1.438 -0.555 -4.644 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.007 -0.795 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.016 -0.603 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.085 0.028 -1.363 1.00 0.00 H new ATOM 51 N GLU A 5 -1.317 1.684 -3.839 1.00 0.00 N ATOM 52 CA GLU A 5 -1.640 3.140 -3.811 1.00 0.00 C ATOM 53 C GLU A 5 -2.760 3.404 -2.805 1.00 0.00 C ATOM 54 O GLU A 5 -3.419 4.423 -2.836 1.00 0.00 O ATOM 55 CB GLU A 5 -2.098 3.472 -5.229 1.00 0.00 C ATOM 56 CG GLU A 5 -1.759 4.929 -5.547 1.00 0.00 C ATOM 57 CD GLU A 5 -0.385 4.999 -6.217 1.00 0.00 C ATOM 58 OE1 GLU A 5 0.069 3.975 -6.702 1.00 0.00 O ATOM 59 OE2 GLU A 5 0.191 6.074 -6.232 1.00 0.00 O ATOM 0 H GLU A 5 -1.893 1.123 -4.466 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.789 3.751 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.610 2.810 -5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.172 3.308 -5.323 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.518 5.355 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.760 5.522 -4.632 1.00 0.00 H new ATOM 66 N LEU A 6 -2.964 2.484 -1.914 1.00 0.00 N ATOM 67 CA LEU A 6 -4.029 2.647 -0.882 1.00 0.00 C ATOM 68 C LEU A 6 -3.643 1.866 0.376 1.00 0.00 C ATOM 69 O LEU A 6 -4.410 1.077 0.891 1.00 0.00 O ATOM 70 CB LEU A 6 -5.290 2.056 -1.515 1.00 0.00 C ATOM 71 CG LEU A 6 -5.887 3.063 -2.500 1.00 0.00 C ATOM 72 CD1 LEU A 6 -5.604 2.604 -3.932 1.00 0.00 C ATOM 73 CD2 LEU A 6 -7.400 3.151 -2.283 1.00 0.00 C ATOM 0 H LEU A 6 -2.435 1.614 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.176 3.687 -0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.049 1.126 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.018 1.813 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.438 4.043 -2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.029 3.321 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.527 2.539 -4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.054 1.625 -4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.827 3.868 -2.984 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.849 2.171 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.603 3.476 -1.263 1.00 0.00 H new ATOM 85 N CYS A 7 -2.450 2.071 0.864 1.00 0.00 N ATOM 86 CA CYS A 7 -1.999 1.331 2.076 1.00 0.00 C ATOM 87 C CYS A 7 -1.181 2.255 2.991 1.00 0.00 C ATOM 88 O CYS A 7 -1.052 3.436 2.738 1.00 0.00 O ATOM 89 CB CYS A 7 -1.126 0.204 1.523 1.00 0.00 C ATOM 90 SG CYS A 7 -1.053 -1.159 2.707 1.00 0.00 S ATOM 0 H CYS A 7 -1.767 2.721 0.474 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.828 0.957 2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.531 -0.149 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.121 0.576 1.322 1.00 0.00 H new ATOM 95 N VAL A 8 -0.628 1.725 4.052 1.00 0.00 N ATOM 96 CA VAL A 8 0.180 2.569 4.982 1.00 0.00 C ATOM 97 C VAL A 8 1.624 2.702 4.480 1.00 0.00 C ATOM 98 O VAL A 8 2.542 2.873 5.256 1.00 0.00 O ATOM 99 CB VAL A 8 0.149 1.826 6.318 1.00 0.00 C ATOM 100 CG1 VAL A 8 0.924 2.630 7.365 1.00 0.00 C ATOM 101 CG2 VAL A 8 -1.299 1.654 6.778 1.00 0.00 C ATOM 0 H VAL A 8 -0.702 0.742 4.314 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.218 3.581 5.062 1.00 0.00 H new ATOM 0 HB VAL A 8 0.608 0.845 6.197 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.903 2.102 8.318 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.957 2.750 7.040 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.464 3.611 7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.318 1.124 7.730 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.761 2.634 6.899 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.852 1.081 6.033 1.00 0.00 H new ATOM 111 N ASN A 9 1.831 2.627 3.194 1.00 0.00 N ATOM 112 CA ASN A 9 3.214 2.752 2.649 1.00 0.00 C ATOM 113 C ASN A 9 3.184 2.666 1.120 1.00 0.00 C ATOM 114 O ASN A 9 2.166 2.899 0.499 1.00 0.00 O ATOM 115 CB ASN A 9 3.987 1.572 3.243 1.00 0.00 C ATOM 116 CG ASN A 9 3.382 0.260 2.747 1.00 0.00 C ATOM 117 OD1 ASN A 9 2.599 0.250 1.818 1.00 0.00 O ATOM 118 ND2 ASN A 9 3.712 -0.858 3.334 1.00 0.00 N ATOM 0 H ASN A 9 1.102 2.484 2.495 1.00 0.00 H new ATOM 0 HA ASN A 9 3.676 3.705 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.037 1.631 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.951 1.612 4.332 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.313 -1.740 3.013 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.369 -0.850 4.114 1.00 0.00 H new ATOM 125 N VAL A 10 4.289 2.338 0.506 1.00 0.00 N ATOM 126 CA VAL A 10 4.312 2.246 -0.983 1.00 0.00 C ATOM 127 C VAL A 10 5.119 1.025 -1.436 1.00 0.00 C ATOM 128 O VAL A 10 5.780 1.054 -2.456 1.00 0.00 O ATOM 129 CB VAL A 10 4.987 3.536 -1.451 1.00 0.00 C ATOM 130 CG1 VAL A 10 4.095 4.733 -1.115 1.00 0.00 C ATOM 131 CG2 VAL A 10 6.335 3.689 -0.744 1.00 0.00 C ATOM 0 H VAL A 10 5.174 2.130 0.969 1.00 0.00 H new ATOM 0 HA VAL A 10 3.311 2.132 -1.399 1.00 0.00 H new ATOM 0 HB VAL A 10 5.143 3.494 -2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.578 5.651 -1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.135 4.624 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.937 4.778 -0.037 1.00 0.00 H new ATOM 0 HG21 VAL A 10 6.818 4.608 -1.076 1.00 0.00 H new ATOM 0 HG22 VAL A 10 6.178 3.731 0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.971 2.837 -0.985 1.00 0.00 H new ATOM 141 N ALA A 11 5.073 -0.046 -0.692 1.00 0.00 N ATOM 142 CA ALA A 11 5.841 -1.260 -1.096 1.00 0.00 C ATOM 143 C ALA A 11 5.135 -2.526 -0.609 1.00 0.00 C ATOM 144 O ALA A 11 5.736 -3.573 -0.477 1.00 0.00 O ATOM 145 CB ALA A 11 7.206 -1.110 -0.423 1.00 0.00 C ATOM 0 H ALA A 11 4.540 -0.134 0.173 1.00 0.00 H new ATOM 0 HA ALA A 11 5.929 -1.348 -2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.831 -1.967 -0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.686 -0.196 -0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.075 -1.059 0.658 1.00 0.00 H new ATOM 151 N CYS A 12 3.865 -2.438 -0.347 1.00 0.00 N ATOM 152 CA CYS A 12 3.111 -3.635 0.127 1.00 0.00 C ATOM 153 C CYS A 12 3.931 -4.408 1.167 1.00 0.00 C ATOM 154 O CYS A 12 3.958 -5.623 1.173 1.00 0.00 O ATOM 155 CB CYS A 12 2.888 -4.485 -1.125 1.00 0.00 C ATOM 156 SG CYS A 12 2.258 -3.439 -2.462 1.00 0.00 S ATOM 0 H CYS A 12 3.311 -1.587 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 12 2.171 -3.364 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.823 -4.957 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.181 -5.286 -0.912 1.00 0.00 H new ATOM 161 N THR A 13 4.584 -3.710 2.055 1.00 0.00 N ATOM 162 CA THR A 13 5.387 -4.386 3.109 1.00 0.00 C ATOM 163 C THR A 13 5.396 -3.513 4.361 1.00 0.00 C ATOM 164 O THR A 13 5.735 -2.347 4.317 1.00 0.00 O ATOM 165 CB THR A 13 6.798 -4.521 2.541 1.00 0.00 C ATOM 166 OG1 THR A 13 6.726 -4.881 1.169 1.00 0.00 O ATOM 167 CG2 THR A 13 7.559 -5.599 3.316 1.00 0.00 C ATOM 0 H THR A 13 4.595 -2.691 2.094 1.00 0.00 H new ATOM 0 HA THR A 13 4.982 -5.361 3.380 1.00 0.00 H new ATOM 0 HB THR A 13 7.321 -3.569 2.637 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.599 -4.075 0.626 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.566 -5.696 2.911 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.616 -5.319 4.368 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.037 -6.551 3.222 1.00 0.00 H new ATOM 175 N GLY A 14 5.006 -4.062 5.468 1.00 0.00 N ATOM 176 CA GLY A 14 4.966 -3.261 6.722 1.00 0.00 C ATOM 177 C GLY A 14 3.828 -2.248 6.605 1.00 0.00 C ATOM 178 O GLY A 14 3.986 -1.077 6.891 1.00 0.00 O ATOM 0 H GLY A 14 4.711 -5.034 5.564 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.810 -3.911 7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.916 -2.749 6.877 1.00 0.00 H new ATOM 182 N CYS A 15 2.683 -2.696 6.170 1.00 0.00 N ATOM 183 CA CYS A 15 1.527 -1.792 6.004 1.00 0.00 C ATOM 184 C CYS A 15 0.596 -1.903 7.212 1.00 0.00 C ATOM 185 O CYS A 15 1.007 -2.247 8.302 1.00 0.00 O ATOM 186 CB CYS A 15 0.850 -2.320 4.739 1.00 0.00 C ATOM 187 SG CYS A 15 0.805 -1.026 3.481 1.00 0.00 S ATOM 0 H CYS A 15 2.504 -3.669 5.920 1.00 0.00 H new ATOM 0 HA CYS A 15 1.802 -0.740 5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.391 -3.188 4.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.163 -2.651 4.969 1.00 0.00 H new ATOM 192 N LEU A 16 -0.654 -1.615 7.020 1.00 0.00 N ATOM 193 CA LEU A 16 -1.628 -1.700 8.146 1.00 0.00 C ATOM 194 C LEU A 16 -1.556 -3.081 8.804 1.00 0.00 C ATOM 195 O LEU A 16 -1.275 -4.037 8.100 1.00 0.00 O ATOM 196 CB LEU A 16 -2.997 -1.484 7.500 1.00 0.00 C ATOM 197 CG LEU A 16 -3.725 -0.344 8.212 1.00 0.00 C ATOM 198 CD1 LEU A 16 -5.156 -0.241 7.678 1.00 0.00 C ATOM 199 CD2 LEU A 16 -3.761 -0.622 9.717 1.00 0.00 C ATOM 200 OXT LEU A 16 -1.782 -3.158 10.000 1.00 0.00 O ATOM 0 H LEU A 16 -1.051 -1.322 6.127 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.424 -0.966 8.926 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.878 -1.249 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.587 -2.399 7.559 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.200 0.593 8.028 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.676 0.572 8.185 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.131 -0.043 6.606 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.681 -1.178 7.862 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.280 0.191 10.225 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.286 -1.559 9.901 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.742 -0.696 10.098 1.00 0.00 H new TER 212 LEU A 16