USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ 155:sc= -0.0855 (180deg=-0.423) USER MOD Single : A 7 HIS : no HD1:sc= -0.0275 X(o=-0.028,f=-0.16) USER MOD Single : A 12 MET CE :methyl 152:sc= -0.0847 (180deg=-0.567) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 1.929 2.690 -4.851 1.00 1.20 N ATOM 37 CA LYS A 3 0.776 2.758 -5.741 1.00 45.23 C ATOM 38 C LYS A 3 -0.522 2.845 -4.945 1.00 44.52 C ATOM 39 O LYS A 3 -1.499 3.443 -5.397 1.00 3.14 O ATOM 40 CB LYS A 3 0.743 1.534 -6.660 1.00 14.43 C ATOM 41 CG LYS A 3 0.426 1.869 -8.107 1.00 73.30 C ATOM 42 CD LYS A 3 0.343 0.616 -8.963 1.00 42.34 C ATOM 43 CE LYS A 3 -1.077 0.074 -9.022 1.00 65.33 C ATOM 44 NZ LYS A 3 -1.992 0.993 -9.754 1.00 24.10 N ATOM 0 HA LYS A 3 0.869 3.658 -6.348 1.00 45.23 H new ATOM 0 HB2 LYS A 3 1.709 1.030 -6.615 1.00 14.43 H new ATOM 0 HB3 LYS A 3 -0.001 0.830 -6.287 1.00 14.43 H new ATOM 0 HG2 LYS A 3 -0.519 2.409 -8.158 1.00 73.30 H new ATOM 0 HG3 LYS A 3 1.194 2.533 -8.505 1.00 73.30 H new ATOM 0 HD2 LYS A 3 0.690 0.840 -9.972 1.00 42.34 H new ATOM 0 HD3 LYS A 3 1.008 -0.147 -8.559 1.00 42.34 H new ATOM 0 HE2 LYS A 3 -1.074 -0.900 -9.511 1.00 65.33 H new ATOM 0 HE3 LYS A 3 -1.450 -0.079 -8.009 1.00 65.33 H new ATOM 0 HZ1 LYS A 3 -2.791 0.452 -10.141 1.00 24.10 H new ATOM 0 HZ2 LYS A 3 -2.350 1.719 -9.101 1.00 24.10 H new ATOM 0 HZ3 LYS A 3 -1.475 1.451 -10.531 1.00 24.10 H new ATOM 58 N ASP A 4 -0.524 2.247 -3.759 1.00 10.50 N ATOM 59 CA ASP A 4 -1.701 2.260 -2.899 1.00 15.13 C ATOM 60 C ASP A 4 -1.948 3.656 -2.335 1.00 42.11 C ATOM 61 O ASP A 4 -3.089 4.039 -2.074 1.00 40.51 O ATOM 62 CB ASP A 4 -1.535 1.257 -1.756 1.00 13.31 C ATOM 63 CG ASP A 4 -2.492 0.086 -1.869 1.00 43.53 C ATOM 64 OD1 ASP A 4 -3.700 0.326 -2.074 1.00 30.34 O ATOM 65 OD2 ASP A 4 -2.032 -1.069 -1.753 1.00 31.11 O ATOM 0 H ASP A 4 0.276 1.747 -3.371 1.00 10.50 H new ATOM 0 HA ASP A 4 -2.563 1.974 -3.501 1.00 15.13 H new ATOM 0 HB2 ASP A 4 -0.510 0.886 -1.749 1.00 13.31 H new ATOM 0 HB3 ASP A 4 -1.697 1.764 -0.805 1.00 13.31 H new ATOM 70 N LEU A 5 -0.871 4.412 -2.149 1.00 32.43 N ATOM 71 CA LEU A 5 -0.970 5.766 -1.615 1.00 22.42 C ATOM 72 C LEU A 5 -1.496 6.731 -2.672 1.00 35.21 C ATOM 73 O LEU A 5 -2.120 7.742 -2.348 1.00 45.01 O ATOM 74 CB LEU A 5 0.396 6.237 -1.112 1.00 52.41 C ATOM 75 CG LEU A 5 0.513 6.468 0.395 1.00 41.42 C ATOM 76 CD1 LEU A 5 1.403 5.411 1.029 1.00 3.12 C ATOM 77 CD2 LEU A 5 1.052 7.863 0.680 1.00 34.23 C ATOM 0 H LEU A 5 0.080 4.110 -2.360 1.00 32.43 H new ATOM 0 HA LEU A 5 -1.672 5.752 -0.782 1.00 22.42 H new ATOM 0 HB2 LEU A 5 1.143 5.499 -1.405 1.00 52.41 H new ATOM 0 HB3 LEU A 5 0.648 7.166 -1.623 1.00 52.41 H new ATOM 0 HG LEU A 5 -0.481 6.387 0.834 1.00 41.42 H new ATOM 0 HD11 LEU A 5 1.475 5.591 2.102 1.00 3.12 H new ATOM 0 HD12 LEU A 5 0.976 4.423 0.855 1.00 3.12 H new ATOM 0 HD13 LEU A 5 2.398 5.459 0.586 1.00 3.12 H new ATOM 0 HD21 LEU A 5 1.129 8.010 1.757 1.00 34.23 H new ATOM 0 HD22 LEU A 5 2.038 7.972 0.228 1.00 34.23 H new ATOM 0 HD23 LEU A 5 0.376 8.607 0.259 1.00 34.23 H new ATOM 89 N ARG A 6 -1.244 6.410 -3.937 1.00 3.53 N ATOM 90 CA ARG A 6 -1.693 7.249 -5.042 1.00 33.43 C ATOM 91 C ARG A 6 -3.204 7.453 -4.989 1.00 55.10 C ATOM 92 O ARG A 6 -3.715 8.499 -5.393 1.00 64.54 O ATOM 93 CB ARG A 6 -1.299 6.620 -6.380 1.00 12.24 C ATOM 94 CG ARG A 6 -0.301 7.449 -7.171 1.00 50.03 C ATOM 95 CD ARG A 6 1.131 7.122 -6.778 1.00 30.31 C ATOM 96 NE ARG A 6 1.844 8.295 -6.280 1.00 14.13 N ATOM 97 CZ ARG A 6 2.274 9.280 -7.060 1.00 53.04 C ATOM 98 NH1 ARG A 6 2.064 9.233 -8.369 1.00 1.13 N ATOM 99 NH2 ARG A 6 2.915 10.315 -6.532 1.00 54.04 N ATOM 0 H ARG A 6 -0.732 5.575 -4.222 1.00 3.53 H new ATOM 0 HA ARG A 6 -1.209 8.221 -4.949 1.00 33.43 H new ATOM 0 HB2 ARG A 6 -0.875 5.633 -6.197 1.00 12.24 H new ATOM 0 HB3 ARG A 6 -2.196 6.475 -6.982 1.00 12.24 H new ATOM 0 HG2 ARG A 6 -0.438 7.266 -8.237 1.00 50.03 H new ATOM 0 HG3 ARG A 6 -0.493 8.509 -7.003 1.00 50.03 H new ATOM 0 HD2 ARG A 6 1.128 6.347 -6.011 1.00 30.31 H new ATOM 0 HD3 ARG A 6 1.660 6.716 -7.640 1.00 30.31 H new ATOM 0 HE ARG A 6 2.022 8.361 -5.278 1.00 14.13 H new ATOM 0 HH11 ARG A 6 1.571 8.439 -8.778 1.00 1.13 H new ATOM 0 HH12 ARG A 6 2.395 9.991 -8.966 1.00 1.13 H new ATOM 0 HH21 ARG A 6 3.078 10.355 -5.526 1.00 54.04 H new ATOM 0 HH22 ARG A 6 3.245 11.071 -7.132 1.00 54.04 H new ATOM 113 N HIS A 7 -3.916 6.448 -4.489 1.00 25.35 N ATOM 114 CA HIS A 7 -5.369 6.517 -4.383 1.00 4.11 C ATOM 115 C HIS A 7 -5.787 7.411 -3.220 1.00 4.44 C ATOM 116 O HIS A 7 -6.922 7.882 -3.163 1.00 52.20 O ATOM 117 CB HIS A 7 -5.955 5.117 -4.201 1.00 74.14 C ATOM 118 CG HIS A 7 -6.927 4.731 -5.274 1.00 13.23 C ATOM 119 ND1 HIS A 7 -7.942 5.560 -5.704 1.00 2.34 N ATOM 120 CD2 HIS A 7 -7.034 3.597 -6.005 1.00 54.53 C ATOM 121 CE1 HIS A 7 -8.632 4.953 -6.652 1.00 30.50 C ATOM 122 NE2 HIS A 7 -8.102 3.760 -6.854 1.00 65.02 N ATOM 0 H HIS A 7 -3.510 5.576 -4.151 1.00 25.35 H new ATOM 0 HA HIS A 7 -5.756 6.948 -5.307 1.00 4.11 H new ATOM 0 HB2 HIS A 7 -5.142 4.391 -4.180 1.00 74.14 H new ATOM 0 HB3 HIS A 7 -6.454 5.064 -3.233 1.00 74.14 H new ATOM 0 HD2 HIS A 7 -6.399 2.727 -5.934 1.00 54.53 H new ATOM 0 HE1 HIS A 7 -9.485 5.362 -7.174 1.00 30.50 H new ATOM 0 HE2 HIS A 7 -8.432 3.072 -7.530 1.00 65.02 H new ATOM 130 N ALA A 8 -4.861 7.640 -2.293 1.00 55.44 N ATOM 131 CA ALA A 8 -5.134 8.479 -1.133 1.00 22.25 C ATOM 132 C ALA A 8 -5.137 9.956 -1.511 1.00 15.00 C ATOM 133 O ALA A 8 -5.738 10.782 -0.823 1.00 24.12 O ATOM 134 CB ALA A 8 -4.109 8.215 -0.039 1.00 35.31 C ATOM 0 H ALA A 8 -3.916 7.256 -2.324 1.00 55.44 H new ATOM 0 HA ALA A 8 -6.125 8.225 -0.758 1.00 22.25 H new ATOM 0 HB1 ALA A 8 -4.324 8.848 0.822 1.00 35.31 H new ATOM 0 HB2 ALA A 8 -4.157 7.168 0.260 1.00 35.31 H new ATOM 0 HB3 ALA A 8 -3.111 8.440 -0.414 1.00 35.31 H new ATOM 140 N PHE A 9 -4.463 10.283 -2.609 1.00 34.54 N ATOM 141 CA PHE A 9 -4.388 11.661 -3.078 1.00 3.34 C ATOM 142 C PHE A 9 -5.775 12.197 -3.419 1.00 33.41 C ATOM 143 O PHE A 9 -6.017 13.402 -3.366 1.00 13.51 O ATOM 144 CB PHE A 9 -3.476 11.756 -4.303 1.00 54.20 C ATOM 145 CG PHE A 9 -2.933 13.136 -4.541 1.00 13.33 C ATOM 146 CD1 PHE A 9 -2.237 13.802 -3.545 1.00 11.21 C ATOM 147 CD2 PHE A 9 -3.120 13.768 -5.760 1.00 24.12 C ATOM 148 CE1 PHE A 9 -1.736 15.072 -3.760 1.00 44.14 C ATOM 149 CE2 PHE A 9 -2.620 15.037 -5.981 1.00 51.42 C ATOM 150 CZ PHE A 9 -1.928 15.691 -4.980 1.00 34.20 C ATOM 0 H PHE A 9 -3.961 9.612 -3.190 1.00 34.54 H new ATOM 0 HA PHE A 9 -3.971 12.269 -2.275 1.00 3.34 H new ATOM 0 HB2 PHE A 9 -2.644 11.063 -4.181 1.00 54.20 H new ATOM 0 HB3 PHE A 9 -4.031 11.436 -5.185 1.00 54.20 H new ATOM 0 HD1 PHE A 9 -2.084 13.323 -2.589 1.00 11.21 H new ATOM 0 HD2 PHE A 9 -3.662 13.263 -6.546 1.00 24.12 H new ATOM 0 HE1 PHE A 9 -1.195 15.580 -2.975 1.00 44.14 H new ATOM 0 HE2 PHE A 9 -2.770 15.518 -6.936 1.00 51.42 H new ATOM 0 HZ PHE A 9 -1.538 16.684 -5.151 1.00 34.20 H new ATOM 160 N ARG A 10 -6.682 11.291 -3.770 1.00 34.02 N ATOM 161 CA ARG A 10 -8.045 11.671 -4.122 1.00 11.22 C ATOM 162 C ARG A 10 -8.841 12.056 -2.878 1.00 23.01 C ATOM 163 O ARG A 10 -9.780 12.844 -2.983 1.00 64.33 O ATOM 164 CB ARG A 10 -8.745 10.524 -4.853 1.00 63.01 C ATOM 165 CG ARG A 10 -8.814 10.714 -6.359 1.00 43.15 C ATOM 166 CD ARG A 10 -8.331 9.477 -7.100 1.00 32.41 C ATOM 167 NE ARG A 10 -7.990 9.768 -8.490 1.00 13.44 N ATOM 168 CZ ARG A 10 -6.841 10.318 -8.864 1.00 45.04 C ATOM 169 NH1 ARG A 10 -5.926 10.633 -7.958 1.00 10.43 N ATOM 170 NH2 ARG A 10 -6.604 10.553 -10.149 1.00 25.23 N ATOM 0 H ARG A 10 -6.498 10.289 -3.818 1.00 34.02 H new ATOM 0 HA ARG A 10 -7.994 12.537 -4.783 1.00 11.22 H new ATOM 0 HB2 ARG A 10 -8.221 9.593 -4.636 1.00 63.01 H new ATOM 0 HB3 ARG A 10 -9.757 10.419 -4.462 1.00 63.01 H new ATOM 0 HG2 ARG A 10 -9.840 10.937 -6.652 1.00 43.15 H new ATOM 0 HG3 ARG A 10 -8.206 11.572 -6.647 1.00 43.15 H new ATOM 0 HD2 ARG A 10 -7.458 9.068 -6.591 1.00 32.41 H new ATOM 0 HD3 ARG A 10 -9.106 8.711 -7.070 1.00 32.41 H new ATOM 0 HE ARG A 10 -8.672 9.536 -9.213 1.00 13.44 H new ATOM 0 HH11 ARG A 10 -6.104 10.453 -6.970 1.00 10.43 H new ATOM 0 HH12 ARG A 10 -5.044 11.055 -8.249 1.00 10.43 H new ATOM 0 HH21 ARG A 10 -7.305 10.311 -10.849 1.00 25.23 H new ATOM 0 HH22 ARG A 10 -5.721 10.976 -10.436 1.00 25.23 H new ATOM 198 N MET A 12 -7.775 13.745 -0.405 1.00 64.42 N ATOM 199 CA MET A 12 -7.432 15.136 -0.136 1.00 53.44 C ATOM 200 C MET A 12 -8.173 16.072 -1.087 1.00 32.33 C ATOM 201 O MET A 12 -8.415 17.235 -0.765 1.00 50.41 O ATOM 202 CB MET A 12 -5.923 15.347 -0.268 1.00 42.43 C ATOM 203 CG MET A 12 -5.437 16.654 0.337 1.00 4.13 C ATOM 204 SD MET A 12 -4.496 16.408 1.856 1.00 41.32 S ATOM 205 CE MET A 12 -3.077 15.510 1.233 1.00 21.13 C ATOM 0 HA MET A 12 -7.736 15.368 0.885 1.00 53.44 H new ATOM 0 HB2 MET A 12 -5.405 14.518 0.214 1.00 42.43 H new ATOM 0 HB3 MET A 12 -5.652 15.322 -1.323 1.00 42.43 H new ATOM 0 HG2 MET A 12 -4.816 17.178 -0.390 1.00 4.13 H new ATOM 0 HG3 MET A 12 -6.294 17.295 0.545 1.00 4.13 H new ATOM 0 HE1 MET A 12 -2.214 15.706 1.870 1.00 21.13 H new ATOM 0 HE2 MET A 12 -3.293 14.442 1.234 1.00 21.13 H new ATOM 0 HE3 MET A 12 -2.859 15.835 0.216 1.00 21.13 H new ATOM 215 N PHE A 13 -8.531 15.556 -2.258 1.00 41.10 N ATOM 216 CA PHE A 13 -9.243 16.346 -3.256 1.00 12.04 C ATOM 217 C PHE A 13 -10.670 16.638 -2.801 1.00 32.33 C ATOM 218 O PHE A 13 -11.207 15.990 -1.901 1.00 44.33 O ATOM 219 CB PHE A 13 -9.264 15.612 -4.598 1.00 41.42 C ATOM 220 CG PHE A 13 -8.253 16.131 -5.580 1.00 43.03 C ATOM 221 CD1 PHE A 13 -6.904 16.147 -5.263 1.00 10.12 C ATOM 222 CD2 PHE A 13 -8.651 16.602 -6.821 1.00 64.11 C ATOM 223 CE1 PHE A 13 -5.972 16.625 -6.164 1.00 63.44 C ATOM 224 CE2 PHE A 13 -7.723 17.080 -7.727 1.00 43.21 C ATOM 225 CZ PHE A 13 -6.381 17.091 -7.398 1.00 74.55 C ATOM 0 H PHE A 13 -8.340 14.594 -2.539 1.00 41.10 H new ATOM 0 HA PHE A 13 -8.717 17.293 -3.376 1.00 12.04 H new ATOM 0 HB2 PHE A 13 -9.081 14.551 -4.426 1.00 41.42 H new ATOM 0 HB3 PHE A 13 -10.259 15.697 -5.034 1.00 41.42 H new ATOM 0 HD1 PHE A 13 -6.577 15.782 -4.301 1.00 10.12 H new ATOM 0 HD2 PHE A 13 -9.699 16.596 -7.083 1.00 64.11 H new ATOM 0 HE1 PHE A 13 -4.924 16.634 -5.903 1.00 63.44 H new ATOM 0 HE2 PHE A 13 -8.046 17.444 -8.691 1.00 43.21 H new ATOM 0 HZ PHE A 13 -5.654 17.463 -8.104 1.00 74.55 H new ATOM 235 N PRO A 14 -11.301 17.637 -3.436 1.00 24.20 N ATOM 236 CA PRO A 14 -12.673 18.038 -3.114 1.00 53.12 C ATOM 237 C PRO A 14 -13.705 17.039 -3.628 1.00 3.32 C ATOM 238 O PRO A 14 -14.859 17.049 -3.200 1.00 22.24 O ATOM 239 CB PRO A 14 -12.827 19.382 -3.831 1.00 32.13 C ATOM 240 CG PRO A 14 -11.859 19.322 -4.961 1.00 63.41 C ATOM 241 CD PRO A 14 -10.722 18.451 -4.518 1.00 10.22 C ATOM 0 HA PRO A 14 -12.840 18.091 -2.038 1.00 53.12 H new ATOM 0 HB2 PRO A 14 -13.846 19.524 -4.190 1.00 32.13 H new ATOM 0 HB3 PRO A 14 -12.605 20.215 -3.163 1.00 32.13 H new ATOM 0 HG2 PRO A 14 -12.333 18.913 -5.853 1.00 63.41 H new ATOM 0 HG3 PRO A 14 -11.503 20.320 -5.218 1.00 63.41 H new ATOM 0 HD2 PRO A 14 -10.354 17.828 -5.334 1.00 10.22 H new ATOM 0 HD3 PRO A 14 -9.879 19.044 -4.164 1.00 10.22 H new ATOM 249 N SER A 15 -13.281 16.178 -4.548 1.00 11.25 N ATOM 250 CA SER A 15 -14.170 15.175 -5.122 1.00 25.30 C ATOM 251 C SER A 15 -14.518 14.105 -4.092 1.00 73.40 C ATOM 252 O SER A 15 -15.570 13.471 -4.171 1.00 75.43 O ATOM 253 CB SER A 15 -13.519 14.528 -6.346 1.00 62.31 C ATOM 254 OG SER A 15 -13.776 15.281 -7.518 1.00 73.04 O ATOM 0 H SER A 15 -12.328 16.155 -4.911 1.00 11.25 H new ATOM 0 HA SER A 15 -15.090 15.673 -5.428 1.00 25.30 H new ATOM 0 HB2 SER A 15 -12.443 14.448 -6.190 1.00 62.31 H new ATOM 0 HB3 SER A 15 -13.899 13.514 -6.471 1.00 62.31 H new ATOM 0 HG SER A 15 -13.348 14.848 -8.286 1.00 73.04 H new ATOM 260 N SER A 16 -13.627 13.909 -3.126 1.00 2.44 N ATOM 261 CA SER A 16 -13.837 12.914 -2.081 1.00 72.32 C ATOM 262 C SER A 16 -14.911 13.374 -1.100 1.00 3.31 C ATOM 263 O SER A 16 -15.656 12.562 -0.553 1.00 70.14 O ATOM 264 CB SER A 16 -12.530 12.643 -1.334 1.00 43.14 C ATOM 265 OG SER A 16 -12.773 12.352 0.031 1.00 11.30 O ATOM 0 H SER A 16 -12.752 14.427 -3.045 1.00 2.44 H new ATOM 0 HA SER A 16 -14.174 11.992 -2.555 1.00 72.32 H new ATOM 0 HB2 SER A 16 -12.008 11.807 -1.800 1.00 43.14 H new ATOM 0 HB3 SER A 16 -11.876 13.511 -1.413 1.00 43.14 H new ATOM 0 HG SER A 16 -11.922 12.181 0.486 1.00 11.30 H new