USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot -13:sc= 0.459 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 104:sc= 1.23 USER MOD Single : A 15 THR OG1 : rot 87:sc= 1.27 USER MOD Single : A 18 THR OG1 : rot 99:sc= 1.84 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -1.054 7.221 -7.601 1.00 64.45 N ATOM 79 CA SER A 7 -0.795 8.507 -8.238 1.00 61.31 C ATOM 80 C SER A 7 0.702 8.719 -8.446 1.00 34.22 C ATOM 81 O SER A 7 1.174 8.940 -9.561 1.00 24.12 O ATOM 82 CB SER A 7 -1.370 9.644 -7.391 1.00 61.32 C ATOM 83 OG SER A 7 -1.892 9.155 -6.168 1.00 31.30 O ATOM 0 HA SER A 7 -1.283 8.507 -9.213 1.00 61.31 H new ATOM 0 HB2 SER A 7 -0.592 10.381 -7.189 1.00 61.32 H new ATOM 0 HB3 SER A 7 -2.156 10.154 -7.947 1.00 61.32 H new ATOM 0 HG SER A 7 -1.963 8.178 -6.210 1.00 31.30 H new ATOM 89 N PRO A 8 1.466 8.650 -7.346 1.00 3.01 N ATOM 90 CA PRO A 8 2.921 8.831 -7.380 1.00 54.04 C ATOM 91 C PRO A 8 3.633 7.671 -8.067 1.00 60.12 C ATOM 92 O PRO A 8 4.847 7.704 -8.263 1.00 61.13 O ATOM 93 CB PRO A 8 3.305 8.894 -5.900 1.00 64.31 C ATOM 94 CG PRO A 8 2.227 8.144 -5.196 1.00 43.34 C ATOM 95 CD PRO A 8 0.970 8.390 -5.984 1.00 62.21 C ATOM 0 HA PRO A 8 3.209 9.716 -7.947 1.00 54.04 H new ATOM 0 HB2 PRO A 8 4.281 8.442 -5.725 1.00 64.31 H new ATOM 0 HB3 PRO A 8 3.364 9.925 -5.550 1.00 64.31 H new ATOM 0 HG2 PRO A 8 2.457 7.080 -5.151 1.00 43.34 H new ATOM 0 HG3 PRO A 8 2.118 8.490 -4.168 1.00 43.34 H new ATOM 0 HD2 PRO A 8 0.304 7.528 -5.957 1.00 62.21 H new ATOM 0 HD3 PRO A 8 0.409 9.239 -5.592 1.00 62.21 H new ATOM 103 N GLY A 9 2.869 6.645 -8.432 1.00 1.34 N ATOM 104 CA GLY A 9 3.445 5.489 -9.093 1.00 44.31 C ATOM 105 C GLY A 9 3.019 5.379 -10.543 1.00 71.15 C ATOM 106 O GLY A 9 3.728 4.796 -11.364 1.00 64.14 O ATOM 0 H GLY A 9 1.861 6.594 -8.281 1.00 1.34 H new ATOM 0 HA2 GLY A 9 4.532 5.548 -9.040 1.00 44.31 H new ATOM 0 HA3 GLY A 9 3.149 4.585 -8.561 1.00 44.31 H new ATOM 110 N LEU A 10 1.856 5.938 -10.861 1.00 4.12 N ATOM 111 CA LEU A 10 1.335 5.899 -12.223 1.00 32.44 C ATOM 112 C LEU A 10 2.032 6.931 -13.103 1.00 23.40 C ATOM 113 O LEU A 10 2.364 6.655 -14.256 1.00 23.12 O ATOM 114 CB LEU A 10 -0.174 6.151 -12.219 1.00 60.53 C ATOM 115 CG LEU A 10 -0.843 6.237 -13.592 1.00 20.24 C ATOM 116 CD1 LEU A 10 -1.799 5.071 -13.794 1.00 2.33 C ATOM 117 CD2 LEU A 10 -1.575 7.562 -13.746 1.00 1.14 C ATOM 0 H LEU A 10 1.256 6.424 -10.194 1.00 4.12 H new ATOM 0 HA LEU A 10 1.531 4.908 -12.633 1.00 32.44 H new ATOM 0 HB2 LEU A 10 -0.654 5.353 -11.652 1.00 60.53 H new ATOM 0 HB3 LEU A 10 -0.366 7.081 -11.685 1.00 60.53 H new ATOM 0 HG LEU A 10 -0.068 6.182 -14.357 1.00 20.24 H new ATOM 0 HD11 LEU A 10 -2.266 5.149 -14.776 1.00 2.33 H new ATOM 0 HD12 LEU A 10 -1.248 4.133 -13.728 1.00 2.33 H new ATOM 0 HD13 LEU A 10 -2.570 5.095 -13.023 1.00 2.33 H new ATOM 0 HD21 LEU A 10 -2.045 7.606 -14.729 1.00 1.14 H new ATOM 0 HD22 LEU A 10 -2.340 7.647 -12.974 1.00 1.14 H new ATOM 0 HD23 LEU A 10 -0.865 8.383 -13.646 1.00 1.14 H new ATOM 129 N SER A 11 2.253 8.119 -12.551 1.00 3.31 N ATOM 130 CA SER A 11 2.910 9.194 -13.286 1.00 62.53 C ATOM 131 C SER A 11 4.421 8.982 -13.324 1.00 33.34 C ATOM 132 O SER A 11 5.119 9.546 -14.167 1.00 74.42 O ATOM 133 CB SER A 11 2.589 10.547 -12.649 1.00 61.04 C ATOM 134 OG SER A 11 1.642 11.263 -13.423 1.00 62.02 O ATOM 0 H SER A 11 1.987 8.362 -11.597 1.00 3.31 H new ATOM 0 HA SER A 11 2.533 9.184 -14.309 1.00 62.53 H new ATOM 0 HB2 SER A 11 2.200 10.395 -11.642 1.00 61.04 H new ATOM 0 HB3 SER A 11 3.503 11.133 -12.553 1.00 61.04 H new ATOM 0 HG SER A 11 1.452 12.123 -12.994 1.00 62.02 H new ATOM 140 N THR A 12 4.920 8.164 -12.402 1.00 42.00 N ATOM 141 CA THR A 12 6.347 7.877 -12.327 1.00 42.52 C ATOM 142 C THR A 12 6.725 6.721 -13.246 1.00 33.13 C ATOM 143 O THR A 12 7.881 6.584 -13.644 1.00 10.21 O ATOM 144 CB THR A 12 6.777 7.536 -10.888 1.00 0.41 C ATOM 145 OG1 THR A 12 6.511 8.645 -10.022 1.00 3.25 O ATOM 146 CG2 THR A 12 8.257 7.187 -10.833 1.00 74.04 C ATOM 0 H THR A 12 4.357 7.689 -11.697 1.00 42.00 H new ATOM 0 HA THR A 12 6.868 8.779 -12.650 1.00 42.52 H new ATOM 0 HB THR A 12 6.204 6.670 -10.557 1.00 0.41 H new ATOM 0 HG1 THR A 12 5.709 8.460 -9.490 1.00 3.25 H new ATOM 0 HG21 THR A 12 8.537 6.950 -9.807 1.00 74.04 H new ATOM 0 HG22 THR A 12 8.451 6.325 -11.471 1.00 74.04 H new ATOM 0 HG23 THR A 12 8.844 8.036 -11.182 1.00 74.04 H new ATOM 154 N ALA A 13 5.742 5.891 -13.579 1.00 33.11 N ATOM 155 CA ALA A 13 5.971 4.747 -14.453 1.00 51.32 C ATOM 156 C ALA A 13 5.708 5.109 -15.911 1.00 12.41 C ATOM 157 O ALA A 13 6.386 4.620 -16.815 1.00 60.31 O ATOM 158 CB ALA A 13 5.095 3.577 -14.032 1.00 31.13 C ATOM 0 H ALA A 13 4.779 5.989 -13.257 1.00 33.11 H new ATOM 0 HA ALA A 13 7.017 4.455 -14.361 1.00 51.32 H new ATOM 0 HB1 ALA A 13 5.277 2.730 -14.694 1.00 31.13 H new ATOM 0 HB2 ALA A 13 5.334 3.294 -13.007 1.00 31.13 H new ATOM 0 HB3 ALA A 13 4.046 3.867 -14.094 1.00 31.13 H new ATOM 164 N LEU A 14 4.719 5.969 -16.133 1.00 63.41 N ATOM 165 CA LEU A 14 4.366 6.396 -17.482 1.00 51.13 C ATOM 166 C LEU A 14 5.376 7.408 -18.015 1.00 73.52 C ATOM 167 O LEU A 14 5.386 7.724 -19.205 1.00 70.23 O ATOM 168 CB LEU A 14 2.963 7.005 -17.495 1.00 35.54 C ATOM 169 CG LEU A 14 1.893 6.210 -18.245 1.00 31.13 C ATOM 170 CD1 LEU A 14 2.245 6.102 -19.720 1.00 54.43 C ATOM 171 CD2 LEU A 14 1.728 4.827 -17.632 1.00 21.13 C ATOM 0 H LEU A 14 4.148 6.384 -15.396 1.00 63.41 H new ATOM 0 HA LEU A 14 4.381 5.519 -18.129 1.00 51.13 H new ATOM 0 HB2 LEU A 14 2.635 7.134 -16.464 1.00 35.54 H new ATOM 0 HB3 LEU A 14 3.024 8.000 -17.937 1.00 35.54 H new ATOM 0 HG LEU A 14 0.945 6.740 -18.156 1.00 31.13 H new ATOM 0 HD11 LEU A 14 1.473 5.533 -20.238 1.00 54.43 H new ATOM 0 HD12 LEU A 14 2.312 7.100 -20.152 1.00 54.43 H new ATOM 0 HD13 LEU A 14 3.204 5.595 -19.829 1.00 54.43 H new ATOM 0 HD21 LEU A 14 0.963 4.276 -18.178 1.00 21.13 H new ATOM 0 HD22 LEU A 14 2.674 4.288 -17.689 1.00 21.13 H new ATOM 0 HD23 LEU A 14 1.429 4.925 -16.588 1.00 21.13 H new ATOM 183 N THR A 15 6.226 7.911 -17.126 1.00 45.33 N ATOM 184 CA THR A 15 7.241 8.886 -17.507 1.00 22.23 C ATOM 185 C THR A 15 8.594 8.216 -17.719 1.00 42.40 C ATOM 186 O THR A 15 9.366 8.616 -18.590 1.00 12.43 O ATOM 187 CB THR A 15 7.388 9.989 -16.441 1.00 63.53 C ATOM 188 OG1 THR A 15 6.152 10.696 -16.294 1.00 70.14 O ATOM 189 CG2 THR A 15 8.494 10.963 -16.820 1.00 31.42 C ATOM 0 H THR A 15 6.232 7.660 -16.137 1.00 45.33 H new ATOM 0 HA THR A 15 6.911 9.337 -18.443 1.00 22.23 H new ATOM 0 HB THR A 15 7.650 9.517 -15.494 1.00 63.53 H new ATOM 0 HG1 THR A 15 5.583 10.229 -15.646 1.00 70.14 H new ATOM 0 HG21 THR A 15 8.580 11.733 -16.053 1.00 31.42 H new ATOM 0 HG22 THR A 15 9.439 10.426 -16.902 1.00 31.42 H new ATOM 0 HG23 THR A 15 8.257 11.429 -17.777 1.00 31.42 H new ATOM 197 N GLY A 16 8.876 7.194 -16.917 1.00 72.43 N ATOM 198 CA GLY A 16 10.137 6.485 -17.034 1.00 74.44 C ATOM 199 C GLY A 16 9.985 5.142 -17.721 1.00 31.43 C ATOM 200 O GLY A 16 10.975 4.474 -18.020 1.00 70.13 O ATOM 0 H GLY A 16 8.254 6.844 -16.188 1.00 72.43 H new ATOM 0 HA2 GLY A 16 10.844 7.098 -17.593 1.00 74.44 H new ATOM 0 HA3 GLY A 16 10.560 6.336 -16.041 1.00 74.44 H new ATOM 204 N PHE A 17 8.742 4.743 -17.969 1.00 72.03 N ATOM 205 CA PHE A 17 8.464 3.469 -18.622 1.00 55.13 C ATOM 206 C PHE A 17 9.600 3.081 -19.564 1.00 31.23 C ATOM 207 O PHE A 17 10.161 1.989 -19.462 1.00 51.23 O ATOM 208 CB PHE A 17 7.147 3.546 -19.398 1.00 41.43 C ATOM 209 CG PHE A 17 7.152 4.583 -20.485 1.00 11.30 C ATOM 210 CD1 PHE A 17 7.345 5.922 -20.183 1.00 30.43 C ATOM 211 CD2 PHE A 17 6.964 4.220 -21.809 1.00 32.44 C ATOM 212 CE1 PHE A 17 7.349 6.878 -21.181 1.00 30.33 C ATOM 213 CE2 PHE A 17 6.967 5.171 -22.811 1.00 42.30 C ATOM 214 CZ PHE A 17 7.161 6.502 -22.497 1.00 1.04 C ATOM 0 H PHE A 17 7.911 5.283 -17.728 1.00 72.03 H new ATOM 0 HA PHE A 17 8.379 2.705 -17.850 1.00 55.13 H new ATOM 0 HB2 PHE A 17 6.936 2.571 -19.838 1.00 41.43 H new ATOM 0 HB3 PHE A 17 6.337 3.764 -18.702 1.00 41.43 H new ATOM 0 HD1 PHE A 17 7.494 6.222 -19.156 1.00 30.43 H new ATOM 0 HD2 PHE A 17 6.813 3.181 -22.061 1.00 32.44 H new ATOM 0 HE1 PHE A 17 7.499 7.918 -20.932 1.00 30.33 H new ATOM 0 HE2 PHE A 17 6.818 4.874 -23.839 1.00 42.30 H new ATOM 0 HZ PHE A 17 7.166 7.247 -23.279 1.00 1.04 H new ATOM 224 N THR A 18 9.935 3.983 -20.481 1.00 73.22 N ATOM 225 CA THR A 18 11.002 3.736 -21.442 1.00 61.43 C ATOM 226 C THR A 18 12.156 4.712 -21.245 1.00 63.42 C ATOM 227 O THR A 18 13.252 4.507 -21.770 1.00 10.52 O ATOM 228 CB THR A 18 10.491 3.848 -22.891 1.00 11.41 C ATOM 229 OG1 THR A 18 9.306 3.061 -23.055 1.00 11.50 O ATOM 230 CG2 THR A 18 11.553 3.386 -23.877 1.00 41.41 C ATOM 0 H THR A 18 9.482 4.892 -20.578 1.00 73.22 H new ATOM 0 HA THR A 18 11.355 2.720 -21.267 1.00 61.43 H new ATOM 0 HB THR A 18 10.262 4.895 -23.092 1.00 11.41 H new ATOM 0 HG1 THR A 18 8.518 3.640 -22.992 1.00 11.50 H new ATOM 0 HG21 THR A 18 11.169 3.474 -24.893 1.00 41.41 H new ATOM 0 HG22 THR A 18 12.443 4.006 -23.770 1.00 41.41 H new ATOM 0 HG23 THR A 18 11.809 2.346 -23.675 1.00 41.41 H new ATOM 238 N LEU A 19 11.905 5.772 -20.486 1.00 11.21 N ATOM 239 CA LEU A 19 12.924 6.781 -20.219 1.00 25.24 C ATOM 240 C LEU A 19 13.839 6.342 -19.079 1.00 52.12 C ATOM 241 O LEU A 19 14.909 6.914 -18.873 1.00 65.31 O ATOM 242 CB LEU A 19 12.268 8.119 -19.875 1.00 2.04 C ATOM 243 CG LEU A 19 11.936 9.028 -21.059 1.00 21.32 C ATOM 244 CD1 LEU A 19 13.183 9.309 -21.882 1.00 44.00 C ATOM 245 CD2 LEU A 19 10.853 8.401 -21.925 1.00 23.31 C ATOM 0 H LEU A 19 11.004 5.956 -20.044 1.00 11.21 H new ATOM 0 HA LEU A 19 13.527 6.900 -21.119 1.00 25.24 H new ATOM 0 HB2 LEU A 19 11.347 7.919 -19.327 1.00 2.04 H new ATOM 0 HB3 LEU A 19 12.929 8.662 -19.200 1.00 2.04 H new ATOM 0 HG LEU A 19 11.561 9.975 -20.672 1.00 21.32 H new ATOM 0 HD11 LEU A 19 12.927 9.957 -22.720 1.00 44.00 H new ATOM 0 HD12 LEU A 19 13.928 9.801 -21.257 1.00 44.00 H new ATOM 0 HD13 LEU A 19 13.589 8.371 -22.260 1.00 44.00 H new ATOM 0 HD21 LEU A 19 10.629 9.061 -22.763 1.00 23.31 H new ATOM 0 HD22 LEU A 19 11.201 7.440 -22.303 1.00 23.31 H new ATOM 0 HD23 LEU A 19 9.952 8.252 -21.330 1.00 23.31 H new ATOM 257 N VAL A 20 13.410 5.322 -18.343 1.00 22.14 N ATOM 258 CA VAL A 20 14.191 4.804 -17.226 1.00 25.30 C ATOM 259 C VAL A 20 15.364 3.963 -17.719 1.00 10.21 C ATOM 260 O VAL A 20 16.522 4.209 -17.380 1.00 51.03 O ATOM 261 CB VAL A 20 13.324 3.951 -16.282 1.00 34.33 C ATOM 262 CG1 VAL A 20 14.198 3.067 -15.405 1.00 10.31 C ATOM 263 CG2 VAL A 20 12.429 4.840 -15.432 1.00 52.41 C ATOM 0 H VAL A 20 12.526 4.838 -18.500 1.00 22.14 H new ATOM 0 HA VAL A 20 14.570 5.667 -16.678 1.00 25.30 H new ATOM 0 HB VAL A 20 12.688 3.305 -16.887 1.00 34.33 H new ATOM 0 HG11 VAL A 20 13.567 2.472 -14.745 1.00 10.31 H new ATOM 0 HG12 VAL A 20 14.792 2.404 -16.034 1.00 10.31 H new ATOM 0 HG13 VAL A 20 14.862 3.691 -14.807 1.00 10.31 H new ATOM 0 HG21 VAL A 20 11.823 4.220 -14.771 1.00 52.41 H new ATOM 0 HG22 VAL A 20 13.045 5.513 -14.835 1.00 52.41 H new ATOM 0 HG23 VAL A 20 11.776 5.425 -16.080 1.00 52.41 H new ATOM 273 N PRO A 21 15.060 2.946 -18.539 1.00 14.40 N ATOM 274 CA PRO A 21 16.075 2.049 -19.098 1.00 20.25 C ATOM 275 C PRO A 21 16.959 2.743 -20.127 1.00 45.33 C ATOM 276 O PRO A 21 18.071 2.296 -20.408 1.00 65.01 O ATOM 277 CB PRO A 21 15.247 0.946 -19.761 1.00 71.41 C ATOM 278 CG PRO A 21 13.941 1.590 -20.077 1.00 23.02 C ATOM 279 CD PRO A 21 13.701 2.595 -18.985 1.00 12.15 C ATOM 0 HA PRO A 21 16.762 1.685 -18.334 1.00 20.25 H new ATOM 0 HB2 PRO A 21 15.733 0.574 -20.663 1.00 71.41 H new ATOM 0 HB3 PRO A 21 15.117 0.094 -19.094 1.00 71.41 H new ATOM 0 HG2 PRO A 21 13.970 2.074 -21.053 1.00 23.02 H new ATOM 0 HG3 PRO A 21 13.140 0.852 -20.111 1.00 23.02 H new ATOM 0 HD2 PRO A 21 13.161 3.467 -19.353 1.00 12.15 H new ATOM 0 HD3 PRO A 21 13.108 2.173 -18.173 1.00 12.15 H new ATOM 287 N VAL A 22 16.459 3.840 -20.687 1.00 74.15 N ATOM 288 CA VAL A 22 17.204 4.597 -21.685 1.00 42.54 C ATOM 289 C VAL A 22 17.886 5.809 -21.059 1.00 71.13 C ATOM 290 O VAL A 22 18.734 6.446 -21.682 1.00 41.43 O ATOM 291 CB VAL A 22 16.289 5.072 -22.830 1.00 34.34 C ATOM 292 CG1 VAL A 22 17.099 5.783 -23.902 1.00 61.04 C ATOM 293 CG2 VAL A 22 15.522 3.898 -23.419 1.00 62.55 C ATOM 0 H VAL A 22 15.540 4.224 -20.466 1.00 74.15 H new ATOM 0 HA VAL A 22 17.961 3.925 -22.090 1.00 42.54 H new ATOM 0 HB VAL A 22 15.568 5.782 -22.425 1.00 34.34 H new ATOM 0 HG11 VAL A 22 16.435 6.111 -24.702 1.00 61.04 H new ATOM 0 HG12 VAL A 22 17.598 6.649 -23.467 1.00 61.04 H new ATOM 0 HG13 VAL A 22 17.845 5.100 -24.307 1.00 61.04 H new ATOM 0 HG21 VAL A 22 14.880 4.251 -24.226 1.00 62.55 H new ATOM 0 HG22 VAL A 22 16.226 3.163 -23.809 1.00 62.55 H new ATOM 0 HG23 VAL A 22 14.909 3.438 -22.644 1.00 62.55 H new ATOM 303 N GLU A 23 17.509 6.120 -19.823 1.00 52.11 N ATOM 304 CA GLU A 23 18.084 7.256 -19.113 1.00 3.22 C ATOM 305 C GLU A 23 19.599 7.115 -18.997 1.00 63.31 C ATOM 306 O GLU A 23 20.311 8.097 -18.787 1.00 50.10 O ATOM 307 CB GLU A 23 17.465 7.382 -17.719 1.00 71.33 C ATOM 308 CG GLU A 23 18.483 7.643 -16.622 1.00 50.41 C ATOM 309 CD GLU A 23 17.836 7.905 -15.276 1.00 54.00 C ATOM 310 OE1 GLU A 23 16.649 7.554 -15.109 1.00 50.14 O ATOM 311 OE2 GLU A 23 18.517 8.461 -14.389 1.00 32.21 O ATOM 0 H GLU A 23 16.808 5.602 -19.293 1.00 52.11 H new ATOM 0 HA GLU A 23 17.862 8.158 -19.684 1.00 3.22 H new ATOM 0 HB2 GLU A 23 16.736 8.192 -17.726 1.00 71.33 H new ATOM 0 HB3 GLU A 23 16.921 6.466 -17.488 1.00 71.33 H new ATOM 0 HG2 GLU A 23 19.150 6.785 -16.539 1.00 50.41 H new ATOM 0 HG3 GLU A 23 19.098 8.500 -16.898 1.00 50.41 H new