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 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 120:sc= 0.261 USER MOD Single : A 15 THR OG1 : rot 92:sc= 1.27 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.88 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.421 7.216 -7.525 1.00 3.31 N ATOM 79 CA SER A 7 -0.206 8.625 -7.832 1.00 42.53 C ATOM 80 C SER A 7 1.284 8.944 -7.907 1.00 4.25 C ATOM 81 O SER A 7 1.823 9.271 -8.964 1.00 65.01 O ATOM 82 CB SER A 7 -0.876 9.507 -6.777 1.00 5.43 C ATOM 83 OG SER A 7 -2.054 10.107 -7.286 1.00 72.22 O ATOM 0 HA SER A 7 -0.653 8.831 -8.804 1.00 42.53 H new ATOM 0 HB2 SER A 7 -1.119 8.908 -5.899 1.00 5.43 H new ATOM 0 HB3 SER A 7 -0.181 10.281 -6.452 1.00 5.43 H new ATOM 0 HG SER A 7 -2.464 10.664 -6.592 1.00 72.22 H new ATOM 89 N PRO A 8 1.967 8.847 -6.756 1.00 43.32 N ATOM 90 CA PRO A 8 3.405 9.120 -6.663 1.00 54.55 C ATOM 91 C PRO A 8 4.243 8.057 -7.365 1.00 1.34 C ATOM 92 O PRO A 8 5.458 8.200 -7.499 1.00 33.41 O ATOM 93 CB PRO A 8 3.672 9.105 -5.156 1.00 61.54 C ATOM 94 CG PRO A 8 2.597 8.242 -4.590 1.00 3.51 C ATOM 95 CD PRO A 8 1.389 8.463 -5.458 1.00 1.14 C ATOM 0 HA PRO A 8 3.675 10.059 -7.147 1.00 54.55 H new ATOM 0 HB2 PRO A 8 4.661 8.704 -4.933 1.00 61.54 H new ATOM 0 HB3 PRO A 8 3.634 10.111 -4.737 1.00 61.54 H new ATOM 0 HG2 PRO A 8 2.895 7.194 -4.595 1.00 3.51 H new ATOM 0 HG3 PRO A 8 2.387 8.509 -3.554 1.00 3.51 H new ATOM 0 HD2 PRO A 8 0.782 7.561 -5.539 1.00 1.14 H new ATOM 0 HD3 PRO A 8 0.744 9.246 -5.058 1.00 1.14 H new ATOM 103 N GLY A 9 3.586 6.991 -7.811 1.00 21.11 N ATOM 104 CA GLY A 9 4.288 5.919 -8.493 1.00 54.33 C ATOM 105 C GLY A 9 3.760 5.681 -9.894 1.00 71.31 C ATOM 106 O GLY A 9 4.406 5.014 -10.704 1.00 33.12 O ATOM 0 H GLY A 9 2.581 6.850 -7.712 1.00 21.11 H new ATOM 0 HA2 GLY A 9 5.350 6.159 -8.544 1.00 54.33 H new ATOM 0 HA3 GLY A 9 4.196 5.001 -7.912 1.00 54.33 H new ATOM 110 N LEU A 10 2.582 6.225 -10.181 1.00 65.54 N ATOM 111 CA LEU A 10 1.967 6.066 -11.494 1.00 54.24 C ATOM 112 C LEU A 10 2.575 7.036 -12.502 1.00 4.00 C ATOM 113 O LEU A 10 2.822 6.677 -13.653 1.00 54.14 O ATOM 114 CB LEU A 10 0.456 6.291 -11.401 1.00 63.35 C ATOM 115 CG LEU A 10 -0.304 6.299 -12.728 1.00 60.51 C ATOM 116 CD1 LEU A 10 -1.526 5.396 -12.649 1.00 4.35 C ATOM 117 CD2 LEU A 10 -0.710 7.717 -13.102 1.00 65.31 C ATOM 0 H LEU A 10 2.034 6.779 -9.523 1.00 65.54 H new ATOM 0 HA LEU A 10 2.157 5.049 -11.836 1.00 54.24 H new ATOM 0 HB2 LEU A 10 0.031 5.513 -10.767 1.00 63.35 H new ATOM 0 HB3 LEU A 10 0.281 7.243 -10.899 1.00 63.35 H new ATOM 0 HG LEU A 10 0.357 5.915 -13.505 1.00 60.51 H new ATOM 0 HD11 LEU A 10 -2.054 5.414 -13.602 1.00 4.35 H new ATOM 0 HD12 LEU A 10 -1.211 4.376 -12.428 1.00 4.35 H new ATOM 0 HD13 LEU A 10 -2.189 5.750 -11.860 1.00 4.35 H new ATOM 0 HD21 LEU A 10 -1.250 7.703 -14.049 1.00 65.31 H new ATOM 0 HD22 LEU A 10 -1.353 8.129 -12.324 1.00 65.31 H new ATOM 0 HD23 LEU A 10 0.181 8.336 -13.201 1.00 65.31 H new ATOM 129 N SER A 11 2.818 8.266 -12.060 1.00 33.11 N ATOM 130 CA SER A 11 3.397 9.288 -12.923 1.00 54.44 C ATOM 131 C SER A 11 4.902 9.087 -13.071 1.00 33.25 C ATOM 132 O SER A 11 5.518 9.585 -14.013 1.00 62.43 O ATOM 133 CB SER A 11 3.110 10.682 -12.362 1.00 12.41 C ATOM 134 OG SER A 11 2.943 11.628 -13.404 1.00 62.33 O ATOM 0 H SER A 11 2.623 8.579 -11.109 1.00 33.11 H new ATOM 0 HA SER A 11 2.938 9.199 -13.908 1.00 54.44 H new ATOM 0 HB2 SER A 11 2.211 10.652 -11.747 1.00 12.41 H new ATOM 0 HB3 SER A 11 3.929 10.992 -11.713 1.00 12.41 H new ATOM 0 HG SER A 11 2.759 12.510 -13.019 1.00 62.33 H new ATOM 140 N THR A 12 5.489 8.352 -12.131 1.00 12.34 N ATOM 141 CA THR A 12 6.921 8.085 -12.153 1.00 62.33 C ATOM 142 C THR A 12 7.239 6.865 -13.011 1.00 43.41 C ATOM 143 O THR A 12 8.360 6.710 -13.494 1.00 43.13 O ATOM 144 CB THR A 12 7.473 7.857 -10.733 1.00 52.22 C ATOM 145 OG1 THR A 12 7.219 9.008 -9.919 1.00 62.40 O ATOM 146 CG2 THR A 12 8.967 7.576 -10.772 1.00 4.43 C ATOM 0 H THR A 12 4.994 7.931 -11.345 1.00 12.34 H new ATOM 0 HA THR A 12 7.400 8.965 -12.584 1.00 62.33 H new ATOM 0 HB THR A 12 6.968 6.991 -10.305 1.00 52.22 H new ATOM 0 HG1 THR A 12 6.661 8.752 -9.155 1.00 62.40 H new ATOM 0 HG21 THR A 12 9.334 7.418 -9.758 1.00 4.43 H new ATOM 0 HG22 THR A 12 9.154 6.683 -11.368 1.00 4.43 H new ATOM 0 HG23 THR A 12 9.485 8.425 -11.218 1.00 4.43 H new ATOM 154 N ALA A 13 6.245 6.003 -13.197 1.00 24.11 N ATOM 155 CA ALA A 13 6.419 4.798 -13.999 1.00 42.42 C ATOM 156 C ALA A 13 6.035 5.048 -15.454 1.00 24.42 C ATOM 157 O ALA A 13 6.646 4.497 -16.371 1.00 30.31 O ATOM 158 CB ALA A 13 5.596 3.657 -13.422 1.00 73.52 C ATOM 0 H ALA A 13 5.311 6.117 -12.803 1.00 24.11 H new ATOM 0 HA ALA A 13 7.473 4.521 -13.971 1.00 42.42 H new ATOM 0 HB1 ALA A 13 5.735 2.764 -14.031 1.00 73.52 H new ATOM 0 HB2 ALA A 13 5.920 3.455 -12.401 1.00 73.52 H new ATOM 0 HB3 ALA A 13 4.542 3.934 -13.420 1.00 73.52 H new ATOM 164 N LEU A 14 5.020 5.880 -15.659 1.00 25.24 N ATOM 165 CA LEU A 14 4.554 6.202 -17.003 1.00 23.30 C ATOM 166 C LEU A 14 5.505 7.176 -17.690 1.00 43.42 C ATOM 167 O LEU A 14 5.416 7.401 -18.898 1.00 1.42 O ATOM 168 CB LEU A 14 3.147 6.798 -16.947 1.00 10.42 C ATOM 169 CG LEU A 14 2.030 5.940 -17.540 1.00 34.51 C ATOM 170 CD1 LEU A 14 2.295 5.660 -19.011 1.00 21.40 C ATOM 171 CD2 LEU A 14 1.889 4.638 -16.764 1.00 73.24 C ATOM 0 H LEU A 14 4.504 6.344 -14.911 1.00 25.24 H new ATOM 0 HA LEU A 14 4.528 5.279 -17.583 1.00 23.30 H new ATOM 0 HB2 LEU A 14 2.904 7.006 -15.905 1.00 10.42 H new ATOM 0 HB3 LEU A 14 3.159 7.755 -17.469 1.00 10.42 H new ATOM 0 HG LEU A 14 1.093 6.491 -17.460 1.00 34.51 H new ATOM 0 HD11 LEU A 14 1.489 5.048 -19.416 1.00 21.40 H new ATOM 0 HD12 LEU A 14 2.345 6.602 -19.557 1.00 21.40 H new ATOM 0 HD13 LEU A 14 3.241 5.129 -19.116 1.00 21.40 H new ATOM 0 HD21 LEU A 14 1.089 4.039 -17.200 1.00 73.24 H new ATOM 0 HD22 LEU A 14 2.826 4.082 -16.812 1.00 73.24 H new ATOM 0 HD23 LEU A 14 1.651 4.859 -15.723 1.00 73.24 H new ATOM 183 N THR A 15 6.418 7.752 -16.913 1.00 70.15 N ATOM 184 CA THR A 15 7.386 8.701 -17.447 1.00 5.42 C ATOM 185 C THR A 15 8.726 8.027 -17.718 1.00 22.41 C ATOM 186 O THR A 15 9.419 8.363 -18.678 1.00 34.54 O ATOM 187 CB THR A 15 7.605 9.882 -16.482 1.00 42.33 C ATOM 188 OG1 THR A 15 6.374 10.586 -16.283 1.00 3.24 O ATOM 189 CG2 THR A 15 8.659 10.836 -17.025 1.00 14.31 C ATOM 0 H THR A 15 6.507 7.577 -15.912 1.00 70.15 H new ATOM 0 HA THR A 15 6.976 9.077 -18.384 1.00 5.42 H new ATOM 0 HB THR A 15 7.954 9.485 -15.529 1.00 42.33 H new ATOM 0 HG1 THR A 15 5.910 10.220 -15.501 1.00 3.24 H new ATOM 0 HG21 THR A 15 8.797 11.662 -16.327 1.00 14.31 H new ATOM 0 HG22 THR A 15 9.602 10.304 -17.148 1.00 14.31 H new ATOM 0 HG23 THR A 15 8.334 11.227 -17.989 1.00 14.31 H new ATOM 197 N GLY A 16 9.086 7.071 -16.866 1.00 11.45 N ATOM 198 CA GLY A 16 10.342 6.364 -17.031 1.00 60.13 C ATOM 199 C GLY A 16 10.153 4.972 -17.601 1.00 53.00 C ATOM 200 O GLY A 16 11.124 4.290 -17.929 1.00 11.11 O ATOM 0 H GLY A 16 8.529 6.774 -16.064 1.00 11.45 H new ATOM 0 HA2 GLY A 16 10.994 6.937 -17.689 1.00 60.13 H new ATOM 0 HA3 GLY A 16 10.845 6.293 -16.067 1.00 60.13 H new ATOM 204 N PHE A 17 8.899 4.548 -17.718 1.00 73.20 N ATOM 205 CA PHE A 17 8.585 3.227 -18.250 1.00 21.45 C ATOM 206 C PHE A 17 9.647 2.776 -19.248 1.00 61.11 C ATOM 207 O PHE A 17 10.227 1.698 -19.112 1.00 72.23 O ATOM 208 CB PHE A 17 7.210 3.237 -18.920 1.00 72.32 C ATOM 209 CG PHE A 17 7.115 4.188 -20.079 1.00 12.15 C ATOM 210 CD1 PHE A 17 7.315 5.547 -19.894 1.00 71.23 C ATOM 211 CD2 PHE A 17 6.826 3.724 -21.352 1.00 32.14 C ATOM 212 CE1 PHE A 17 7.227 6.424 -20.958 1.00 42.34 C ATOM 213 CE2 PHE A 17 6.737 4.597 -22.420 1.00 22.24 C ATOM 214 CZ PHE A 17 6.939 5.949 -22.223 1.00 22.32 C ATOM 0 H PHE A 17 8.084 5.100 -17.452 1.00 73.20 H new ATOM 0 HA PHE A 17 8.571 2.522 -17.419 1.00 21.45 H new ATOM 0 HB2 PHE A 17 6.976 2.230 -19.266 1.00 72.32 H new ATOM 0 HB3 PHE A 17 6.456 3.503 -18.179 1.00 72.32 H new ATOM 0 HD1 PHE A 17 7.542 5.924 -18.908 1.00 71.23 H new ATOM 0 HD2 PHE A 17 6.668 2.668 -21.512 1.00 32.14 H new ATOM 0 HE1 PHE A 17 7.383 7.481 -20.801 1.00 42.34 H new ATOM 0 HE2 PHE A 17 6.510 4.222 -23.407 1.00 22.24 H new ATOM 0 HZ PHE A 17 6.872 6.633 -23.056 1.00 22.32 H new ATOM 224 N THR A 18 9.897 3.609 -20.253 1.00 44.33 N ATOM 225 CA THR A 18 10.888 3.297 -21.276 1.00 55.33 C ATOM 226 C THR A 18 12.041 4.294 -21.247 1.00 71.40 C ATOM 227 O THR A 18 13.094 4.057 -21.841 1.00 1.44 O ATOM 228 CB THR A 18 10.260 3.296 -22.683 1.00 45.43 C ATOM 229 OG1 THR A 18 9.076 2.492 -22.691 1.00 15.50 O ATOM 230 CG2 THR A 18 11.246 2.767 -23.714 1.00 74.43 C ATOM 0 H THR A 18 9.427 4.505 -20.381 1.00 44.33 H new ATOM 0 HA THR A 18 11.269 2.300 -21.055 1.00 55.33 H new ATOM 0 HB THR A 18 10.002 4.323 -22.943 1.00 45.43 H new ATOM 0 HG1 THR A 18 8.289 3.068 -22.592 1.00 15.50 H new ATOM 0 HG21 THR A 18 10.781 2.775 -24.700 1.00 74.43 H new ATOM 0 HG22 THR A 18 12.134 3.399 -23.726 1.00 74.43 H new ATOM 0 HG23 THR A 18 11.530 1.747 -23.456 1.00 74.43 H new ATOM 238 N LEU A 19 11.837 5.408 -20.553 1.00 33.41 N ATOM 239 CA LEU A 19 12.861 6.441 -20.445 1.00 70.24 C ATOM 240 C LEU A 19 13.869 6.097 -19.354 1.00 21.43 C ATOM 241 O LEU A 19 14.946 6.688 -19.280 1.00 65.31 O ATOM 242 CB LEU A 19 12.217 7.797 -20.151 1.00 72.35 C ATOM 243 CG LEU A 19 11.778 8.609 -21.370 1.00 52.40 C ATOM 244 CD1 LEU A 19 12.951 8.839 -22.310 1.00 24.14 C ATOM 245 CD2 LEU A 19 10.639 7.908 -22.097 1.00 5.32 C ATOM 0 H LEU A 19 10.971 5.619 -20.056 1.00 33.41 H new ATOM 0 HA LEU A 19 13.389 6.495 -21.397 1.00 70.24 H new ATOM 0 HB2 LEU A 19 11.347 7.633 -19.516 1.00 72.35 H new ATOM 0 HB3 LEU A 19 12.924 8.395 -19.576 1.00 72.35 H new ATOM 0 HG LEU A 19 11.420 9.579 -21.025 1.00 52.40 H new ATOM 0 HD11 LEU A 19 12.619 9.418 -23.171 1.00 24.14 H new ATOM 0 HD12 LEU A 19 13.736 9.385 -21.786 1.00 24.14 H new ATOM 0 HD13 LEU A 19 13.341 7.879 -22.647 1.00 24.14 H new ATOM 0 HD21 LEU A 19 10.340 8.501 -22.962 1.00 5.32 H new ATOM 0 HD22 LEU A 19 10.970 6.924 -22.429 1.00 5.32 H new ATOM 0 HD23 LEU A 19 9.790 7.797 -21.422 1.00 5.32 H new ATOM 257 N VAL A 20 13.513 5.135 -18.508 1.00 73.21 N ATOM 258 CA VAL A 20 14.387 4.709 -17.422 1.00 3.00 C ATOM 259 C VAL A 20 15.528 3.842 -17.943 1.00 2.12 C ATOM 260 O VAL A 20 16.706 4.122 -17.719 1.00 11.22 O ATOM 261 CB VAL A 20 13.609 3.924 -16.350 1.00 30.15 C ATOM 262 CG1 VAL A 20 14.561 3.111 -15.486 1.00 65.45 C ATOM 263 CG2 VAL A 20 12.778 4.870 -15.495 1.00 63.25 C ATOM 0 H VAL A 20 12.625 4.636 -18.554 1.00 73.21 H new ATOM 0 HA VAL A 20 14.797 5.613 -16.973 1.00 3.00 H new ATOM 0 HB VAL A 20 12.932 3.233 -16.852 1.00 30.15 H new ATOM 0 HG11 VAL A 20 13.992 2.563 -14.734 1.00 65.45 H new ATOM 0 HG12 VAL A 20 15.108 2.406 -16.112 1.00 65.45 H new ATOM 0 HG13 VAL A 20 15.265 3.780 -14.992 1.00 65.45 H new ATOM 0 HG21 VAL A 20 12.235 4.298 -14.743 1.00 63.25 H new ATOM 0 HG22 VAL A 20 13.435 5.587 -15.002 1.00 63.25 H new ATOM 0 HG23 VAL A 20 12.068 5.404 -16.127 1.00 63.25 H new ATOM 273 N PRO A 21 15.173 2.763 -18.656 1.00 22.12 N ATOM 274 CA PRO A 21 16.153 1.833 -19.225 1.00 20.22 C ATOM 275 C PRO A 21 16.942 2.453 -20.373 1.00 23.13 C ATOM 276 O PRO A 21 18.033 1.993 -20.709 1.00 64.52 O ATOM 277 CB PRO A 21 15.290 0.675 -19.733 1.00 52.42 C ATOM 278 CG PRO A 21 13.954 1.283 -19.990 1.00 43.53 C ATOM 279 CD PRO A 21 13.788 2.368 -18.962 1.00 21.21 C ATOM 0 HA PRO A 21 16.904 1.534 -18.493 1.00 20.22 H new ATOM 0 HB2 PRO A 21 15.707 0.238 -20.640 1.00 52.42 H new ATOM 0 HB3 PRO A 21 15.226 -0.124 -18.995 1.00 52.42 H new ATOM 0 HG2 PRO A 21 13.898 1.690 -21.000 1.00 43.53 H new ATOM 0 HG3 PRO A 21 13.163 0.538 -19.903 1.00 43.53 H new ATOM 0 HD2 PRO A 21 13.208 3.205 -19.351 1.00 21.21 H new ATOM 0 HD3 PRO A 21 13.268 2.005 -18.075 1.00 21.21 H new ATOM 287 N VAL A 22 16.384 3.501 -20.971 1.00 21.43 N ATOM 288 CA VAL A 22 17.037 4.185 -22.080 1.00 52.13 C ATOM 289 C VAL A 22 17.746 5.449 -21.606 1.00 35.20 C ATOM 290 O VAL A 22 18.529 6.046 -22.343 1.00 52.22 O ATOM 291 CB VAL A 22 16.027 4.559 -23.182 1.00 31.44 C ATOM 292 CG1 VAL A 22 16.740 5.188 -24.369 1.00 34.31 C ATOM 293 CG2 VAL A 22 15.233 3.335 -23.613 1.00 72.10 C ATOM 0 H VAL A 22 15.481 3.895 -20.706 1.00 21.43 H new ATOM 0 HA VAL A 22 17.772 3.492 -22.490 1.00 52.13 H new ATOM 0 HB VAL A 22 15.329 5.293 -22.778 1.00 31.44 H new ATOM 0 HG11 VAL A 22 16.011 5.445 -25.137 1.00 34.31 H new ATOM 0 HG12 VAL A 22 17.260 6.090 -24.045 1.00 34.31 H new ATOM 0 HG13 VAL A 22 17.462 4.480 -24.777 1.00 34.31 H new ATOM 0 HG21 VAL A 22 14.524 3.617 -24.392 1.00 72.10 H new ATOM 0 HG22 VAL A 22 15.914 2.577 -23.999 1.00 72.10 H new ATOM 0 HG23 VAL A 22 14.691 2.933 -22.757 1.00 72.10 H new ATOM 303 N GLU A 23 17.465 5.850 -20.370 1.00 32.30 N ATOM 304 CA GLU A 23 18.076 7.044 -19.798 1.00 31.55 C ATOM 305 C GLU A 23 19.598 6.932 -19.803 1.00 32.52 C ATOM 306 O GLU A 23 20.305 7.937 -19.731 1.00 20.32 O ATOM 307 CB GLU A 23 17.575 7.265 -18.369 1.00 32.11 C ATOM 308 CG GLU A 23 18.677 7.623 -17.386 1.00 31.51 C ATOM 309 CD GLU A 23 18.141 7.981 -16.013 1.00 72.15 C ATOM 310 OE1 GLU A 23 17.060 7.473 -15.649 1.00 15.45 O ATOM 311 OE2 GLU A 23 18.802 8.769 -15.305 1.00 35.51 O ATOM 0 H GLU A 23 16.819 5.366 -19.746 1.00 32.30 H new ATOM 0 HA GLU A 23 17.790 7.898 -20.412 1.00 31.55 H new ATOM 0 HB2 GLU A 23 16.831 8.061 -18.373 1.00 32.11 H new ATOM 0 HB3 GLU A 23 17.073 6.361 -18.025 1.00 32.11 H new ATOM 0 HG2 GLU A 23 19.365 6.782 -17.295 1.00 31.51 H new ATOM 0 HG3 GLU A 23 19.250 8.463 -17.779 1.00 31.51 H new