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+ 167:sc= 1.28 (180deg=1.12) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0524 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 12 ASN : amide:sc= 0.0159 K(o=0.016,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.568 7.222 -4.466 1.00 0.00 N ATOM 2 CA GLY A 1 -0.241 7.798 -3.402 1.00 0.00 C ATOM 3 C GLY A 1 -0.378 6.806 -2.296 1.00 0.00 C ATOM 4 O GLY A 1 -0.189 5.613 -2.525 1.00 0.00 O ATOM 0 H1 GLY A 1 0.486 7.809 -5.321 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.563 7.186 -4.165 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.234 6.259 -4.674 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.223 8.712 -3.031 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.224 8.072 -3.784 1.00 0.00 H new ATOM 10 N CYS A 2 -0.692 7.273 -1.113 1.00 0.00 N ATOM 11 CA CYS A 2 -0.808 6.408 0.037 1.00 0.00 C ATOM 12 C CYS A 2 -1.947 5.427 -0.063 1.00 0.00 C ATOM 13 O CYS A 2 -3.105 5.799 -0.277 1.00 0.00 O ATOM 14 CB CYS A 2 -0.941 7.202 1.320 1.00 0.00 C ATOM 15 SG CYS A 2 0.587 8.027 1.873 1.00 0.00 S ATOM 0 H CYS A 2 -0.874 8.258 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 2 0.119 5.835 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.716 7.957 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.282 6.533 2.110 1.00 0.00 H new ATOM 20 N CYS A 3 -1.605 4.187 0.051 1.00 0.00 N ATOM 21 CA CYS A 3 -2.565 3.143 0.143 1.00 0.00 C ATOM 22 C CYS A 3 -2.619 2.721 1.588 1.00 0.00 C ATOM 23 O CYS A 3 -1.582 2.395 2.176 1.00 0.00 O ATOM 24 CB CYS A 3 -2.124 1.921 -0.660 1.00 0.00 C ATOM 25 SG CYS A 3 -1.822 2.171 -2.442 1.00 0.00 S ATOM 0 H CYS A 3 -0.637 3.868 0.083 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.522 3.499 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.209 1.532 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.886 1.149 -0.550 1.00 0.00 H new ATOM 30 N SER A 4 -3.776 2.769 2.166 1.00 0.00 N ATOM 31 CA SER A 4 -3.991 2.261 3.496 1.00 0.00 C ATOM 32 C SER A 4 -4.518 0.824 3.424 1.00 0.00 C ATOM 33 O SER A 4 -4.769 0.173 4.434 1.00 0.00 O ATOM 34 CB SER A 4 -4.959 3.189 4.217 1.00 0.00 C ATOM 35 OG SER A 4 -6.028 3.565 3.345 1.00 0.00 O ATOM 0 H SER A 4 -4.610 3.164 1.730 1.00 0.00 H new ATOM 0 HA SER A 4 -3.056 2.233 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.359 2.693 5.101 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.432 4.079 4.562 1.00 0.00 H new ATOM 0 HG SER A 4 -6.644 4.160 3.821 1.00 0.00 H new ATOM 41 N ARG A 5 -4.650 0.348 2.213 1.00 0.00 N ATOM 42 CA ARG A 5 -5.300 -0.900 1.919 1.00 0.00 C ATOM 43 C ARG A 5 -4.540 -1.620 0.802 1.00 0.00 C ATOM 44 O ARG A 5 -3.625 -1.026 0.190 1.00 0.00 O ATOM 45 CB ARG A 5 -6.724 -0.568 1.441 1.00 0.00 C ATOM 46 CG ARG A 5 -6.725 0.321 0.213 1.00 0.00 C ATOM 47 CD ARG A 5 -8.107 0.737 -0.207 1.00 0.00 C ATOM 48 NE ARG A 5 -8.046 1.590 -1.397 1.00 0.00 N ATOM 49 CZ ARG A 5 -9.096 2.041 -2.080 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.338 1.751 -1.677 1.00 0.00 N ATOM 51 NH2 ARG A 5 -8.908 2.804 -3.159 1.00 0.00 N ATOM 0 H ARG A 5 -4.300 0.830 1.385 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.324 -1.545 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.255 -1.493 1.218 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.269 -0.074 2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.129 1.211 0.414 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.243 -0.206 -0.611 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.711 -0.146 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.595 1.273 0.607 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.121 1.861 -1.730 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.484 1.182 -0.843 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.139 2.099 -2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.962 3.040 -3.458 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.710 3.151 -3.684 1.00 0.00 H new ATOM 65 N PRO A 6 -4.857 -2.916 0.542 1.00 0.00 N ATOM 66 CA PRO A 6 -4.323 -3.650 -0.607 1.00 0.00 C ATOM 67 C PRO A 6 -4.655 -2.921 -1.937 1.00 0.00 C ATOM 68 O PRO A 6 -5.526 -2.049 -1.974 1.00 0.00 O ATOM 69 CB PRO A 6 -5.056 -5.012 -0.540 1.00 0.00 C ATOM 70 CG PRO A 6 -6.196 -4.794 0.391 1.00 0.00 C ATOM 71 CD PRO A 6 -5.715 -3.785 1.373 1.00 0.00 C ATOM 0 HA PRO A 6 -3.237 -3.744 -0.577 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.405 -5.320 -1.525 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.395 -5.798 -0.176 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.076 -4.435 -0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.481 -5.721 0.888 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.539 -3.231 1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.158 -4.246 2.189 1.00 0.00 H new ATOM 79 N PRO A 7 -3.987 -3.268 -3.042 1.00 0.00 N ATOM 80 CA PRO A 7 -2.989 -4.326 -3.106 1.00 0.00 C ATOM 81 C PRO A 7 -1.575 -3.798 -2.950 1.00 0.00 C ATOM 82 O PRO A 7 -0.601 -4.427 -3.350 1.00 0.00 O ATOM 83 CB PRO A 7 -3.225 -4.871 -4.489 1.00 0.00 C ATOM 84 CG PRO A 7 -3.596 -3.675 -5.314 1.00 0.00 C ATOM 85 CD PRO A 7 -4.176 -2.651 -4.364 1.00 0.00 C ATOM 0 HA PRO A 7 -3.082 -5.063 -2.308 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.332 -5.359 -4.879 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.022 -5.615 -4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.722 -3.274 -5.828 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.322 -3.945 -6.081 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.658 -1.695 -4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.229 -2.461 -4.572 1.00 0.00 H new ATOM 93 N CYS A 8 -1.485 -2.706 -2.277 1.00 0.00 N ATOM 94 CA CYS A 8 -0.224 -2.015 -2.020 1.00 0.00 C ATOM 95 C CYS A 8 0.395 -2.571 -0.727 1.00 0.00 C ATOM 96 O CYS A 8 0.986 -1.848 0.054 1.00 0.00 O ATOM 97 CB CYS A 8 -0.508 -0.517 -1.824 1.00 0.00 C ATOM 98 SG CYS A 8 -1.539 0.268 -3.125 1.00 0.00 S ATOM 0 H CYS A 8 -2.295 -2.238 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 8 0.458 -2.163 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.002 -0.381 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.444 0.012 -1.771 1.00 0.00 H new ATOM 103 N ILE A 9 0.304 -3.880 -0.565 1.00 0.00 N ATOM 104 CA ILE A 9 0.733 -4.560 0.651 1.00 0.00 C ATOM 105 C ILE A 9 2.249 -4.705 0.745 1.00 0.00 C ATOM 106 O ILE A 9 2.800 -4.861 1.841 1.00 0.00 O ATOM 107 CB ILE A 9 0.080 -5.951 0.783 1.00 0.00 C ATOM 108 CG1 ILE A 9 0.387 -6.826 -0.448 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.426 -5.813 0.992 1.00 0.00 C ATOM 110 CD1 ILE A 9 -0.105 -8.252 -0.331 1.00 0.00 C ATOM 0 H ILE A 9 -0.072 -4.507 -1.276 1.00 0.00 H new ATOM 0 HA ILE A 9 0.403 -3.925 1.473 1.00 0.00 H new ATOM 0 HB ILE A 9 0.505 -6.447 1.656 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.065 -6.368 -1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.464 -6.837 -0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.873 -6.803 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.616 -5.244 1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.865 -5.294 0.140 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.150 -8.801 -1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.366 -8.730 0.528 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.187 -8.254 -0.199 1.00 0.00 H new ATOM 122 N ALA A 10 2.907 -4.689 -0.386 1.00 0.00 N ATOM 123 CA ALA A 10 4.354 -4.792 -0.430 1.00 0.00 C ATOM 124 C ALA A 10 4.988 -3.542 0.166 1.00 0.00 C ATOM 125 O ALA A 10 4.401 -2.450 0.098 1.00 0.00 O ATOM 126 CB ALA A 10 4.828 -5.015 -1.853 1.00 0.00 C ATOM 0 H ALA A 10 2.463 -4.605 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 10 4.663 -5.651 0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.915 -5.090 -1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.396 -5.938 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.514 -4.178 -2.476 1.00 0.00 H new ATOM 132 N ASN A 11 6.166 -3.711 0.748 1.00 0.00 N ATOM 133 CA ASN A 11 6.904 -2.646 1.431 1.00 0.00 C ATOM 134 C ASN A 11 7.335 -1.600 0.437 1.00 0.00 C ATOM 135 O ASN A 11 8.369 -1.721 -0.232 1.00 0.00 O ATOM 136 CB ASN A 11 8.124 -3.208 2.178 1.00 0.00 C ATOM 137 CG ASN A 11 7.751 -4.310 3.148 1.00 0.00 C ATOM 138 OD1 ASN A 11 7.714 -5.488 2.775 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.479 -3.962 4.372 1.00 0.00 N ATOM 0 H ASN A 11 6.650 -4.609 0.762 1.00 0.00 H new ATOM 0 HA ASN A 11 6.242 -2.189 2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.844 -3.592 1.455 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.617 -2.402 2.721 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.225 -4.671 5.059 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.520 -2.980 4.644 1.00 0.00 H new ATOM 146 N ASN A 12 6.509 -0.634 0.300 1.00 0.00 N ATOM 147 CA ASN A 12 6.656 0.440 -0.646 1.00 0.00 C ATOM 148 C ASN A 12 6.313 1.726 0.086 1.00 0.00 C ATOM 149 O ASN A 12 5.419 1.711 0.924 1.00 0.00 O ATOM 150 CB ASN A 12 5.658 0.160 -1.809 1.00 0.00 C ATOM 151 CG ASN A 12 5.620 1.171 -2.958 1.00 0.00 C ATOM 152 OD1 ASN A 12 5.817 2.366 -2.787 1.00 0.00 O ATOM 153 ND2 ASN A 12 5.355 0.683 -4.139 1.00 0.00 N ATOM 0 H ASN A 12 5.664 -0.553 0.866 1.00 0.00 H new ATOM 0 HA ASN A 12 7.663 0.523 -1.055 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.893 -0.818 -2.228 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.656 0.093 -1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.308 1.302 -4.948 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.195 -0.318 -4.253 1.00 0.00 H new ATOM 160 N PRO A 13 7.040 2.837 -0.161 1.00 0.00 N ATOM 161 CA PRO A 13 6.751 4.146 0.466 1.00 0.00 C ATOM 162 C PRO A 13 5.290 4.612 0.292 1.00 0.00 C ATOM 163 O PRO A 13 4.797 5.419 1.079 1.00 0.00 O ATOM 164 CB PRO A 13 7.688 5.104 -0.252 1.00 0.00 C ATOM 165 CG PRO A 13 8.815 4.261 -0.732 1.00 0.00 C ATOM 166 CD PRO A 13 8.245 2.903 -1.019 1.00 0.00 C ATOM 0 HA PRO A 13 6.895 4.095 1.545 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.185 5.599 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.040 5.887 0.419 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.265 4.689 -1.628 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.601 4.200 0.021 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.992 2.790 -2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.954 2.112 -0.775 1.00 0.00 H new ATOM 174 N ASP A 14 4.603 4.105 -0.733 1.00 0.00 N ATOM 175 CA ASP A 14 3.185 4.440 -0.949 1.00 0.00 C ATOM 176 C ASP A 14 2.280 3.686 0.005 1.00 0.00 C ATOM 177 O ASP A 14 1.088 3.945 0.071 1.00 0.00 O ATOM 178 CB ASP A 14 2.718 4.234 -2.404 1.00 0.00 C ATOM 179 CG ASP A 14 3.263 5.254 -3.388 1.00 0.00 C ATOM 180 OD1 ASP A 14 4.070 4.885 -4.260 1.00 0.00 O ATOM 181 OD2 ASP A 14 2.880 6.446 -3.327 1.00 0.00 O ATOM 0 H ASP A 14 4.997 3.466 -1.424 1.00 0.00 H new ATOM 0 HA ASP A 14 3.107 5.507 -0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.015 3.237 -2.730 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.629 4.267 -2.431 1.00 0.00 H new ATOM 186 N LEU A 15 2.830 2.753 0.732 1.00 0.00 N ATOM 187 CA LEU A 15 2.078 2.065 1.745 1.00 0.00 C ATOM 188 C LEU A 15 2.113 2.918 2.990 1.00 0.00 C ATOM 189 O LEU A 15 3.170 3.093 3.614 1.00 0.00 O ATOM 190 CB LEU A 15 2.646 0.663 2.022 1.00 0.00 C ATOM 191 CG LEU A 15 1.986 -0.128 3.166 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.507 -0.377 2.894 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.718 -1.437 3.395 1.00 0.00 C ATOM 0 H LEU A 15 3.800 2.451 0.641 1.00 0.00 H new ATOM 0 HA LEU A 15 1.052 1.917 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.565 0.075 1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.709 0.762 2.244 1.00 0.00 H new ATOM 0 HG LEU A 15 2.055 0.474 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.074 -0.938 3.722 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.010 0.577 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.398 -0.949 1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.239 -1.984 4.207 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.686 -2.036 2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.756 -1.232 3.658 1.00 0.00 H new ATOM 205 N CYS A 16 1.008 3.491 3.306 1.00 0.00 N ATOM 206 CA CYS A 16 0.910 4.364 4.430 1.00 0.00 C ATOM 207 C CYS A 16 -0.076 3.794 5.427 1.00 0.00 C ATOM 208 O CYS A 16 -1.279 3.843 5.181 1.00 0.00 O ATOM 209 CB CYS A 16 0.501 5.770 3.975 1.00 0.00 C ATOM 210 SG CYS A 16 1.658 6.535 2.755 1.00 0.00 S ATOM 211 OXT CYS A 16 0.357 3.290 6.487 1.00 0.00 O ATOM 0 H CYS A 16 0.136 3.369 2.790 1.00 0.00 H new ATOM 0 HA CYS A 16 1.882 4.446 4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.495 5.722 3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.432 6.417 4.849 1.00 0.00 H new TER 216 CYS A 16