USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 GLY N :NH3+ 156:sc= 1.26 (180deg=1.05) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0525 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.06 K(o=-1.1,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.511 8.234 -3.367 1.00 0.00 N ATOM 2 CA GLY A 1 0.337 8.541 -2.572 1.00 0.00 C ATOM 3 C GLY A 1 0.276 7.647 -1.384 1.00 0.00 C ATOM 4 O GLY A 1 1.322 7.211 -0.889 1.00 0.00 O ATOM 0 H1 GLY A 1 1.354 8.538 -4.349 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.335 8.734 -2.977 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.686 7.209 -3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.367 9.583 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.563 8.419 -3.175 1.00 0.00 H new ATOM 10 N CYS A 2 -0.911 7.344 -0.931 1.00 0.00 N ATOM 11 CA CYS A 2 -1.082 6.495 0.209 1.00 0.00 C ATOM 12 C CYS A 2 -2.166 5.471 0.003 1.00 0.00 C ATOM 13 O CYS A 2 -3.291 5.782 -0.413 1.00 0.00 O ATOM 14 CB CYS A 2 -1.323 7.305 1.479 1.00 0.00 C ATOM 15 SG CYS A 2 0.176 8.110 2.152 1.00 0.00 S ATOM 0 H CYS A 2 -1.782 7.679 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.147 5.948 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.071 8.071 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.742 6.648 2.241 1.00 0.00 H new ATOM 20 N CYS A 3 -1.802 4.254 0.218 1.00 0.00 N ATOM 21 CA CYS A 3 -2.703 3.143 0.165 1.00 0.00 C ATOM 22 C CYS A 3 -2.884 2.606 1.567 1.00 0.00 C ATOM 23 O CYS A 3 -1.893 2.319 2.252 1.00 0.00 O ATOM 24 CB CYS A 3 -2.110 2.012 -0.647 1.00 0.00 C ATOM 25 SG CYS A 3 -1.631 2.349 -2.376 1.00 0.00 S ATOM 0 H CYS A 3 -0.842 3.991 0.442 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.639 3.482 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.226 1.653 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.831 1.194 -0.655 1.00 0.00 H new ATOM 30 N SER A 4 -4.101 2.510 2.008 1.00 0.00 N ATOM 31 CA SER A 4 -4.407 1.844 3.252 1.00 0.00 C ATOM 32 C SER A 4 -4.757 0.376 2.960 1.00 0.00 C ATOM 33 O SER A 4 -4.658 -0.516 3.819 1.00 0.00 O ATOM 34 CB SER A 4 -5.563 2.574 3.924 1.00 0.00 C ATOM 35 OG SER A 4 -6.600 2.836 2.976 1.00 0.00 O ATOM 0 H SER A 4 -4.914 2.888 1.522 1.00 0.00 H new ATOM 0 HA SER A 4 -3.551 1.860 3.927 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.954 1.973 4.745 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.210 3.511 4.355 1.00 0.00 H new ATOM 0 HG SER A 4 -7.338 3.304 3.420 1.00 0.00 H new ATOM 41 N ARG A 5 -5.120 0.147 1.721 1.00 0.00 N ATOM 42 CA ARG A 5 -5.559 -1.134 1.233 1.00 0.00 C ATOM 43 C ARG A 5 -4.493 -1.730 0.293 1.00 0.00 C ATOM 44 O ARG A 5 -3.527 -1.025 -0.062 1.00 0.00 O ATOM 45 CB ARG A 5 -6.912 -0.953 0.516 1.00 0.00 C ATOM 46 CG ARG A 5 -6.873 -0.023 -0.680 1.00 0.00 C ATOM 47 CD ARG A 5 -8.250 0.148 -1.289 1.00 0.00 C ATOM 48 NE ARG A 5 -8.208 1.011 -2.468 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.171 1.141 -3.379 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.342 0.527 -3.229 1.00 0.00 N ATOM 51 NH2 ARG A 5 -8.958 1.912 -4.428 1.00 0.00 N ATOM 0 H ARG A 5 -5.117 0.872 1.003 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.693 -1.831 2.060 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.268 -1.930 0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.640 -0.572 1.232 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.484 0.949 -0.375 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.188 -0.419 -1.430 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.652 -0.827 -1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.927 0.574 -0.548 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.363 1.565 -2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.512 -0.053 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.069 0.637 -3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.067 2.397 -4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.684 2.023 -5.135 1.00 0.00 H new ATOM 65 N PRO A 6 -4.614 -3.035 -0.087 1.00 0.00 N ATOM 66 CA PRO A 6 -3.672 -3.694 -1.017 1.00 0.00 C ATOM 67 C PRO A 6 -3.627 -2.981 -2.390 1.00 0.00 C ATOM 68 O PRO A 6 -4.509 -2.184 -2.711 1.00 0.00 O ATOM 69 CB PRO A 6 -4.254 -5.115 -1.160 1.00 0.00 C ATOM 70 CG PRO A 6 -5.063 -5.311 0.065 1.00 0.00 C ATOM 71 CD PRO A 6 -5.664 -3.980 0.357 1.00 0.00 C ATOM 0 HA PRO A 6 -2.645 -3.678 -0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.866 -5.205 -2.058 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.464 -5.862 -1.237 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.834 -6.065 -0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.444 -5.653 0.894 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.597 -3.831 -0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.890 -3.863 1.417 1.00 0.00 H new ATOM 79 N PRO A 7 -2.587 -3.229 -3.211 1.00 0.00 N ATOM 80 CA PRO A 7 -1.490 -4.145 -2.910 1.00 0.00 C ATOM 81 C PRO A 7 -0.269 -3.403 -2.402 1.00 0.00 C ATOM 82 O PRO A 7 0.871 -3.862 -2.501 1.00 0.00 O ATOM 83 CB PRO A 7 -1.211 -4.754 -4.269 1.00 0.00 C ATOM 84 CG PRO A 7 -1.662 -3.733 -5.287 1.00 0.00 C ATOM 85 CD PRO A 7 -2.406 -2.647 -4.541 1.00 0.00 C ATOM 0 HA PRO A 7 -1.731 -4.869 -2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.151 -4.978 -4.385 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.751 -5.693 -4.393 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.806 -3.316 -5.818 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.306 -4.195 -6.035 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.835 -1.720 -4.502 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.360 -2.414 -5.013 1.00 0.00 H new ATOM 93 N CYS A 8 -0.528 -2.298 -1.818 1.00 0.00 N ATOM 94 CA CYS A 8 0.513 -1.408 -1.340 1.00 0.00 C ATOM 95 C CYS A 8 0.912 -1.731 0.101 1.00 0.00 C ATOM 96 O CYS A 8 1.705 -1.018 0.682 1.00 0.00 O ATOM 97 CB CYS A 8 0.013 0.018 -1.365 1.00 0.00 C ATOM 98 SG CYS A 8 -0.790 0.570 -2.920 1.00 0.00 S ATOM 0 H CYS A 8 -1.475 -1.960 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 8 1.376 -1.538 -1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.698 0.146 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.855 0.680 -1.161 1.00 0.00 H new ATOM 103 N ILE A 9 0.368 -2.806 0.675 1.00 0.00 N ATOM 104 CA ILE A 9 0.660 -3.130 2.078 1.00 0.00 C ATOM 105 C ILE A 9 2.036 -3.809 2.173 1.00 0.00 C ATOM 106 O ILE A 9 2.674 -3.871 3.242 1.00 0.00 O ATOM 107 CB ILE A 9 -0.455 -4.025 2.710 1.00 0.00 C ATOM 108 CG1 ILE A 9 -1.828 -3.368 2.505 1.00 0.00 C ATOM 109 CG2 ILE A 9 -0.202 -4.244 4.205 1.00 0.00 C ATOM 110 CD1 ILE A 9 -2.988 -4.182 3.036 1.00 0.00 C ATOM 0 H ILE A 9 -0.263 -3.455 0.206 1.00 0.00 H new ATOM 0 HA ILE A 9 0.680 -2.202 2.650 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.437 -4.996 2.214 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.829 -2.393 2.993 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.979 -3.192 1.440 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.992 -4.870 4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.761 -4.736 4.343 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.194 -3.282 4.717 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.921 -3.649 2.852 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.016 -5.148 2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.864 -4.337 4.108 1.00 0.00 H new ATOM 122 N ALA A 10 2.486 -4.298 1.036 1.00 0.00 N ATOM 123 CA ALA A 10 3.789 -4.920 0.888 1.00 0.00 C ATOM 124 C ALA A 10 4.887 -3.835 0.843 1.00 0.00 C ATOM 125 O ALA A 10 4.665 -2.696 1.275 1.00 0.00 O ATOM 126 CB ALA A 10 3.794 -5.740 -0.393 1.00 0.00 C ATOM 0 H ALA A 10 1.947 -4.275 0.171 1.00 0.00 H new ATOM 0 HA ALA A 10 3.991 -5.573 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.768 -6.214 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.022 -6.507 -0.337 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.596 -5.088 -1.243 1.00 0.00 H new ATOM 132 N ASN A 11 6.065 -4.175 0.349 1.00 0.00 N ATOM 133 CA ASN A 11 7.131 -3.183 0.229 1.00 0.00 C ATOM 134 C ASN A 11 6.882 -2.261 -0.953 1.00 0.00 C ATOM 135 O ASN A 11 7.354 -2.494 -2.078 1.00 0.00 O ATOM 136 CB ASN A 11 8.532 -3.806 0.157 1.00 0.00 C ATOM 137 CG ASN A 11 8.932 -4.522 1.432 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.661 -5.706 1.599 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.594 -3.823 2.325 1.00 0.00 N ATOM 0 H ASN A 11 6.310 -5.112 0.028 1.00 0.00 H new ATOM 0 HA ASN A 11 7.107 -2.593 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.567 -4.510 -0.674 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.260 -3.024 -0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.901 -4.264 3.192 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.801 -2.840 2.151 1.00 0.00 H new ATOM 146 N ASN A 12 6.073 -1.272 -0.706 1.00 0.00 N ATOM 147 CA ASN A 12 5.676 -0.290 -1.679 1.00 0.00 C ATOM 148 C ASN A 12 5.716 1.087 -1.005 1.00 0.00 C ATOM 149 O ASN A 12 5.346 1.199 0.154 1.00 0.00 O ATOM 150 CB ASN A 12 4.255 -0.627 -2.177 1.00 0.00 C ATOM 151 CG ASN A 12 3.734 0.330 -3.225 1.00 0.00 C ATOM 152 OD1 ASN A 12 3.110 1.319 -2.907 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.984 0.040 -4.474 1.00 0.00 N ATOM 0 H ASN A 12 5.655 -1.120 0.212 1.00 0.00 H new ATOM 0 HA ASN A 12 6.346 -0.286 -2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.254 -1.637 -2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.573 -0.627 -1.327 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.651 0.655 -5.217 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.512 -0.801 -4.706 1.00 0.00 H new ATOM 160 N PRO A 13 6.190 2.144 -1.697 1.00 0.00 N ATOM 161 CA PRO A 13 6.307 3.506 -1.112 1.00 0.00 C ATOM 162 C PRO A 13 4.959 4.123 -0.691 1.00 0.00 C ATOM 163 O PRO A 13 4.911 5.025 0.163 1.00 0.00 O ATOM 164 CB PRO A 13 6.930 4.329 -2.249 1.00 0.00 C ATOM 165 CG PRO A 13 6.634 3.557 -3.483 1.00 0.00 C ATOM 166 CD PRO A 13 6.682 2.116 -3.086 1.00 0.00 C ATOM 0 HA PRO A 13 6.892 3.484 -0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.499 5.329 -2.295 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.004 4.451 -2.107 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.654 3.820 -3.883 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.365 3.772 -4.263 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.052 1.499 -3.726 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.693 1.712 -3.149 1.00 0.00 H new ATOM 174 N ASP A 14 3.878 3.626 -1.265 1.00 0.00 N ATOM 175 CA ASP A 14 2.527 4.130 -0.992 1.00 0.00 C ATOM 176 C ASP A 14 1.961 3.529 0.274 1.00 0.00 C ATOM 177 O ASP A 14 0.828 3.827 0.652 1.00 0.00 O ATOM 178 CB ASP A 14 1.568 3.895 -2.174 1.00 0.00 C ATOM 179 CG ASP A 14 1.922 4.688 -3.419 1.00 0.00 C ATOM 180 OD1 ASP A 14 1.161 5.620 -3.799 1.00 0.00 O ATOM 181 OD2 ASP A 14 2.955 4.405 -4.051 1.00 0.00 O ATOM 0 H ASP A 14 3.903 2.859 -1.937 1.00 0.00 H new ATOM 0 HA ASP A 14 2.619 5.207 -0.852 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.564 2.833 -2.420 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.555 4.155 -1.865 1.00 0.00 H new ATOM 186 N LEU A 15 2.725 2.637 0.890 1.00 0.00 N ATOM 187 CA LEU A 15 2.365 2.023 2.160 1.00 0.00 C ATOM 188 C LEU A 15 2.160 3.083 3.242 1.00 0.00 C ATOM 189 O LEU A 15 3.128 3.629 3.796 1.00 0.00 O ATOM 190 CB LEU A 15 3.460 1.038 2.611 1.00 0.00 C ATOM 191 CG LEU A 15 3.303 0.421 4.009 1.00 0.00 C ATOM 192 CD1 LEU A 15 2.045 -0.416 4.101 1.00 0.00 C ATOM 193 CD2 LEU A 15 4.526 -0.405 4.365 1.00 0.00 C ATOM 0 H LEU A 15 3.619 2.317 0.519 1.00 0.00 H new ATOM 0 HA LEU A 15 1.430 1.483 2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.507 0.227 1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.419 1.555 2.574 1.00 0.00 H new ATOM 0 HG LEU A 15 3.213 1.235 4.729 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.962 -0.839 5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.176 0.210 3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.090 -1.222 3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.398 -0.835 5.358 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.649 -1.206 3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.410 0.232 4.356 1.00 0.00 H new ATOM 205 N CYS A 16 0.932 3.404 3.496 1.00 0.00 N ATOM 206 CA CYS A 16 0.591 4.317 4.538 1.00 0.00 C ATOM 207 C CYS A 16 -0.472 3.661 5.388 1.00 0.00 C ATOM 208 O CYS A 16 -1.671 3.976 5.240 1.00 0.00 O ATOM 209 CB CYS A 16 0.081 5.647 3.964 1.00 0.00 C ATOM 210 SG CYS A 16 1.263 6.545 2.875 1.00 0.00 S ATOM 211 OXT CYS A 16 -0.126 2.764 6.183 1.00 0.00 O ATOM 0 H CYS A 16 0.131 3.037 2.982 1.00 0.00 H new ATOM 0 HA CYS A 16 1.472 4.547 5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.831 5.453 3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.190 6.300 4.793 1.00 0.00 H new TER 216 CYS A 16