USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 Set 1.1: A 128 SER OG : rot -31:sc= 0.146 USER MOD Set 1.2: A 131 THR OG1 : rot -58:sc= 0.127 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -3.373 -5.258 3.577 1.00 0.00 N ATOM 8 CA SER A 128 -3.022 -4.687 2.250 1.00 0.00 C ATOM 9 C SER A 128 -2.105 -3.437 2.384 1.00 0.00 C ATOM 10 O SER A 128 -2.241 -2.638 3.318 1.00 0.00 O ATOM 11 CB SER A 128 -4.323 -4.340 1.485 1.00 0.00 C ATOM 12 OG SER A 128 -5.104 -3.357 2.159 1.00 0.00 O ATOM 0 HA SER A 128 -2.458 -5.432 1.689 1.00 0.00 H new ATOM 0 HB2 SER A 128 -4.070 -3.978 0.488 1.00 0.00 H new ATOM 0 HB3 SER A 128 -4.917 -5.245 1.354 1.00 0.00 H new ATOM 0 HG SER A 128 -4.975 -3.444 3.127 1.00 0.00 H new ATOM 18 N CYS A 129 -1.191 -3.264 1.408 1.00 0.00 N ATOM 19 CA CYS A 129 -0.276 -2.094 1.353 1.00 0.00 C ATOM 20 C CYS A 129 -1.053 -0.832 0.883 1.00 0.00 C ATOM 21 O CYS A 129 -1.351 0.010 1.733 1.00 0.00 O ATOM 22 CB CYS A 129 0.953 -2.452 0.495 1.00 0.00 C ATOM 23 SG CYS A 129 1.826 -3.842 1.240 1.00 0.00 S ATOM 0 H CYS A 129 -1.063 -3.922 0.639 1.00 0.00 H new ATOM 0 HA CYS A 129 0.107 -1.844 2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 129 0.640 -2.706 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.618 -1.592 0.417 1.00 0.00 H new ATOM 28 N ALA A 130 -1.446 -0.723 -0.407 1.00 0.00 N ATOM 29 CA ALA A 130 -2.357 0.353 -0.881 1.00 0.00 C ATOM 30 C ALA A 130 -3.816 -0.063 -0.533 1.00 0.00 C ATOM 31 O ALA A 130 -4.434 -0.875 -1.231 1.00 0.00 O ATOM 32 CB ALA A 130 -2.154 0.569 -2.392 1.00 0.00 C ATOM 0 H ALA A 130 -1.148 -1.366 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.142 1.302 -0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.821 1.357 -2.740 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.120 0.858 -2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.376 -0.356 -2.925 1.00 0.00 H new ATOM 38 N THR A 131 -4.329 0.470 0.592 1.00 0.00 N ATOM 39 CA THR A 131 -5.626 0.030 1.182 1.00 0.00 C ATOM 40 C THR A 131 -6.829 0.751 0.498 1.00 0.00 C ATOM 41 O THR A 131 -7.642 0.065 -0.130 1.00 0.00 O ATOM 42 CB THR A 131 -5.570 0.189 2.736 1.00 0.00 C ATOM 43 OG1 THR A 131 -4.425 -0.482 3.262 1.00 0.00 O ATOM 44 CG2 THR A 131 -6.790 -0.405 3.463 1.00 0.00 C ATOM 0 H THR A 131 -3.868 1.211 1.120 1.00 0.00 H new ATOM 0 HA THR A 131 -5.792 -1.029 0.984 1.00 0.00 H new ATOM 0 HB THR A 131 -5.540 1.265 2.908 1.00 0.00 H new ATOM 0 HG1 THR A 131 -4.459 -1.430 3.014 1.00 0.00 H new ATOM 0 HG21 THR A 131 -6.681 -0.257 4.537 1.00 0.00 H new ATOM 0 HG22 THR A 131 -7.697 0.093 3.119 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.858 -1.472 3.248 1.00 0.00 H new ATOM 52 N THR A 132 -6.943 2.094 0.597 1.00 0.00 N ATOM 53 CA THR A 132 -8.046 2.865 -0.044 1.00 0.00 C ATOM 54 C THR A 132 -7.612 3.158 -1.516 1.00 0.00 C ATOM 55 O THR A 132 -7.923 2.339 -2.387 1.00 0.00 O ATOM 56 CB THR A 132 -8.424 4.094 0.845 1.00 0.00 C ATOM 57 OG1 THR A 132 -8.744 3.665 2.166 1.00 0.00 O ATOM 58 CG2 THR A 132 -9.644 4.874 0.325 1.00 0.00 C ATOM 0 H THR A 132 -6.284 2.674 1.116 1.00 0.00 H new ATOM 0 HA THR A 132 -8.984 2.313 -0.112 1.00 0.00 H new ATOM 0 HB THR A 132 -7.551 4.747 0.822 1.00 0.00 H new ATOM 0 HG1 THR A 132 -8.978 4.443 2.715 1.00 0.00 H new ATOM 0 HG21 THR A 132 -9.850 5.713 0.990 1.00 0.00 H new ATOM 0 HG22 THR A 132 -9.436 5.248 -0.678 1.00 0.00 H new ATOM 0 HG23 THR A 132 -10.511 4.214 0.294 1.00 0.00 H new ATOM 66 N VAL A 133 -6.905 4.274 -1.804 1.00 0.00 N ATOM 67 CA VAL A 133 -6.407 4.591 -3.179 1.00 0.00 C ATOM 68 C VAL A 133 -5.136 5.513 -3.118 1.00 0.00 C ATOM 69 O VAL A 133 -5.081 6.545 -3.794 1.00 0.00 O ATOM 70 CB VAL A 133 -7.597 5.131 -4.067 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.199 6.494 -3.643 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.264 5.135 -5.575 1.00 0.00 C ATOM 0 H VAL A 133 -6.661 4.977 -1.106 1.00 0.00 H new ATOM 0 HA VAL A 133 -6.057 3.687 -3.678 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.382 4.399 -3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.007 6.763 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.590 6.419 -2.628 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.425 7.260 -3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.118 5.516 -6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.399 5.773 -5.755 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.040 4.119 -5.901 1.00 0.00 H new ATOM 82 N ASP A 134 -4.091 5.132 -2.347 1.00 0.00 N ATOM 83 CA ASP A 134 -2.825 5.912 -2.259 1.00 0.00 C ATOM 84 C ASP A 134 -1.680 4.929 -1.896 1.00 0.00 C ATOM 85 O ASP A 134 -1.476 4.580 -0.727 1.00 0.00 O ATOM 86 CB ASP A 134 -2.873 7.070 -1.218 1.00 0.00 C ATOM 87 CG ASP A 134 -3.773 8.264 -1.555 1.00 0.00 C ATOM 88 OD1 ASP A 134 -3.425 9.188 -2.290 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.001 8.175 -0.951 1.00 0.00 O ATOM 0 H ASP A 134 -4.096 4.288 -1.774 1.00 0.00 H new ATOM 0 HA ASP A 134 -2.661 6.387 -3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.200 6.656 -0.264 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -1.858 7.440 -1.074 1.00 0.00 H new ATOM 95 N ALA A 135 -0.907 4.517 -2.918 1.00 0.00 N ATOM 96 CA ALA A 135 0.326 3.703 -2.721 1.00 0.00 C ATOM 97 C ALA A 135 1.538 4.488 -2.121 1.00 0.00 C ATOM 98 O ALA A 135 2.326 3.887 -1.386 1.00 0.00 O ATOM 99 CB ALA A 135 0.715 3.071 -4.071 1.00 0.00 C ATOM 0 H ALA A 135 -1.108 4.731 -3.895 1.00 0.00 H new ATOM 0 HA ALA A 135 0.087 2.943 -1.977 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.616 2.471 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.098 2.436 -4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.902 3.859 -4.801 1.00 0.00 H new ATOM 105 N LYS A 136 1.685 5.799 -2.418 1.00 0.00 N ATOM 106 CA LYS A 136 2.692 6.690 -1.771 1.00 0.00 C ATOM 107 C LYS A 136 2.389 7.085 -0.283 1.00 0.00 C ATOM 108 O LYS A 136 3.333 7.439 0.429 1.00 0.00 O ATOM 109 CB LYS A 136 2.937 7.942 -2.670 1.00 0.00 C ATOM 110 CG LYS A 136 1.755 8.777 -3.235 1.00 0.00 C ATOM 111 CD LYS A 136 0.926 9.587 -2.214 1.00 0.00 C ATOM 112 CE LYS A 136 -0.163 10.489 -2.829 1.00 0.00 C ATOM 113 NZ LYS A 136 0.381 11.665 -3.535 1.00 0.00 N ATOM 0 H LYS A 136 1.111 6.276 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 136 3.607 6.102 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 136 3.563 8.626 -2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 136 3.527 7.609 -3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 136 2.152 9.470 -3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 136 1.081 8.100 -3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 136 0.452 8.892 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 136 1.604 10.209 -1.629 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -0.761 9.901 -3.525 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -0.834 10.827 -2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -0.401 12.229 -3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 0.929 12.247 -2.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 0.999 11.350 -4.310 1.00 0.00 H new ATOM 126 N PHE A 137 1.126 7.011 0.198 1.00 0.00 N ATOM 127 CA PHE A 137 0.765 7.264 1.624 1.00 0.00 C ATOM 128 C PHE A 137 1.271 6.105 2.545 1.00 0.00 C ATOM 129 O PHE A 137 2.051 6.356 3.467 1.00 0.00 O ATOM 130 CB PHE A 137 -0.772 7.507 1.681 1.00 0.00 C ATOM 131 CG PHE A 137 -1.323 7.950 3.047 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.302 9.301 3.410 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.876 7.013 3.927 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.816 9.707 4.639 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.390 7.420 5.156 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.359 8.766 5.511 1.00 0.00 C ATOM 0 H PHE A 137 0.324 6.775 -0.387 1.00 0.00 H new ATOM 0 HA PHE A 137 1.262 8.153 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.030 8.265 0.942 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.279 6.588 1.385 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.885 10.033 2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.904 5.969 3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.794 10.751 4.916 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.812 6.692 5.833 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.757 9.081 6.464 1.00 0.00 H new ATOM 146 N ARG A 138 0.851 4.856 2.263 1.00 0.00 N ATOM 147 CA ARG A 138 1.377 3.633 2.931 1.00 0.00 C ATOM 148 C ARG A 138 2.782 3.230 2.332 1.00 0.00 C ATOM 149 O ARG A 138 3.168 3.794 1.300 1.00 0.00 O ATOM 150 CB ARG A 138 0.330 2.493 2.755 1.00 0.00 C ATOM 151 CG ARG A 138 -1.068 2.721 3.388 1.00 0.00 C ATOM 152 CD ARG A 138 -2.107 3.277 2.395 1.00 0.00 C ATOM 153 NE ARG A 138 -3.403 3.541 3.058 1.00 0.00 N ATOM 154 CZ ARG A 138 -4.446 4.145 2.462 1.00 0.00 C ATOM 155 NH1 ARG A 138 -4.446 4.555 1.195 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.534 4.344 3.179 1.00 0.00 N ATOM 0 H ARG A 138 0.135 4.659 1.564 1.00 0.00 H new ATOM 0 HA ARG A 138 1.530 3.820 3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.195 2.318 1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 138 0.749 1.579 3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.433 1.777 3.794 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.971 3.412 4.225 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.730 4.198 1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -2.251 2.566 1.582 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.512 3.246 4.028 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.619 4.417 0.614 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -5.273 5.007 0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.565 4.043 4.153 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -6.345 4.799 2.760 1.00 0.00 H new ATOM 169 N PRO A 139 3.592 2.281 2.903 1.00 0.00 N ATOM 170 CA PRO A 139 4.935 1.913 2.366 1.00 0.00 C ATOM 171 C PRO A 139 4.956 1.450 0.875 1.00 0.00 C ATOM 172 O PRO A 139 4.442 0.382 0.524 1.00 0.00 O ATOM 173 CB PRO A 139 5.400 0.816 3.341 1.00 0.00 C ATOM 174 CG PRO A 139 4.709 1.153 4.660 1.00 0.00 C ATOM 175 CD PRO A 139 3.339 1.677 4.228 1.00 0.00 C ATOM 0 HA PRO A 139 5.598 2.777 2.323 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.116 -0.175 2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.485 0.817 3.450 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.618 0.275 5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.265 1.902 5.223 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.605 0.874 4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.951 2.411 4.934 1.00 0.00 H new ATOM 183 N ASN A 140 5.541 2.304 0.010 1.00 0.00 N ATOM 184 CA ASN A 140 5.561 2.091 -1.461 1.00 0.00 C ATOM 185 C ASN A 140 6.674 1.063 -1.811 1.00 0.00 C ATOM 186 O ASN A 140 7.869 1.319 -1.626 1.00 0.00 O ATOM 187 CB ASN A 140 5.756 3.469 -2.152 1.00 0.00 C ATOM 188 CG ASN A 140 5.430 3.481 -3.658 1.00 0.00 C ATOM 189 OD1 ASN A 140 4.268 3.536 -4.058 1.00 0.00 O ATOM 190 ND2 ASN A 140 6.438 3.438 -4.516 1.00 0.00 N ATOM 0 H ASN A 140 6.012 3.159 0.305 1.00 0.00 H new ATOM 0 HA ASN A 140 4.622 1.672 -1.824 1.00 0.00 H new ATOM 0 HB2 ASN A 140 5.127 4.205 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.789 3.787 -2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.255 3.450 -5.519 1.00 0.00 H new ATOM 0 HD22 ASN A 140 7.398 3.393 -4.173 1.00 0.00 H new ATOM 197 N GLY A 141 6.234 -0.114 -2.280 1.00 0.00 N ATOM 198 CA GLY A 141 7.113 -1.293 -2.461 1.00 0.00 C ATOM 199 C GLY A 141 7.324 -2.068 -1.136 1.00 0.00 C ATOM 200 O GLY A 141 8.465 -2.230 -0.695 1.00 0.00 O ATOM 0 H GLY A 141 5.263 -0.282 -2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.677 -1.959 -3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.079 -0.969 -2.849 1.00 0.00 H new ATOM 204 N CYS A 142 6.222 -2.549 -0.526 1.00 0.00 N ATOM 205 CA CYS A 142 6.254 -3.261 0.774 1.00 0.00 C ATOM 206 C CYS A 142 6.632 -4.765 0.653 1.00 0.00 C ATOM 207 O CYS A 142 6.372 -5.415 -0.366 1.00 0.00 O ATOM 208 CB CYS A 142 4.844 -3.127 1.388 1.00 0.00 C ATOM 209 SG CYS A 142 3.624 -4.023 0.401 1.00 0.00 S ATOM 0 H CYS A 142 5.285 -2.457 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 142 7.028 -2.814 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.848 -3.514 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.567 -2.074 1.448 1.00 0.00 H new ATOM 214 N THR A 143 7.207 -5.312 1.741 1.00 0.00 N ATOM 215 CA THR A 143 7.499 -6.769 1.860 1.00 0.00 C ATOM 216 C THR A 143 6.285 -7.388 2.619 1.00 0.00 C ATOM 217 O THR A 143 6.214 -7.334 3.852 1.00 0.00 O ATOM 218 CB THR A 143 8.872 -6.983 2.568 1.00 0.00 C ATOM 219 OG1 THR A 143 9.904 -6.332 1.831 1.00 0.00 O ATOM 220 CG2 THR A 143 9.280 -8.462 2.691 1.00 0.00 C ATOM 0 H THR A 143 7.483 -4.770 2.560 1.00 0.00 H new ATOM 0 HA THR A 143 7.604 -7.266 0.895 1.00 0.00 H new ATOM 0 HB THR A 143 8.750 -6.571 3.570 1.00 0.00 H new ATOM 0 HG1 THR A 143 10.764 -6.468 2.281 1.00 0.00 H new ATOM 0 HG21 THR A 143 10.245 -8.533 3.193 1.00 0.00 H new ATOM 0 HG22 THR A 143 8.529 -9.000 3.270 1.00 0.00 H new ATOM 0 HG23 THR A 143 9.355 -8.902 1.697 1.00 0.00 H new ATOM 228 N ASP A 144 5.323 -7.940 1.853 1.00 0.00 N ATOM 229 CA ASP A 144 4.059 -8.487 2.403 1.00 0.00 C ATOM 230 C ASP A 144 3.729 -9.759 1.591 1.00 0.00 C ATOM 231 O ASP A 144 3.251 -9.747 0.455 1.00 0.00 O ATOM 232 CB ASP A 144 2.956 -7.390 2.335 1.00 0.00 C ATOM 233 CG ASP A 144 1.641 -7.775 3.030 1.00 0.00 C ATOM 234 OD1 ASP A 144 1.448 -7.634 4.237 1.00 0.00 O ATOM 235 OD2 ASP A 144 0.718 -8.286 2.153 1.00 0.00 O ATOM 236 OXT ASP A 144 4.033 -10.905 2.282 1.00 0.00 O ATOM 0 H ASP A 144 5.396 -8.021 0.839 1.00 0.00 H new ATOM 0 HA ASP A 144 4.137 -8.766 3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.340 -6.476 2.789 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.748 -7.164 1.289 1.00 0.00 H new