USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 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 Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -10.523 2.507 -1.378 1.00 0.00 N ATOM 21 CA GLN A 2 -9.152 2.093 -1.805 1.00 0.00 C ATOM 22 C GLN A 2 -8.129 3.210 -1.469 1.00 0.00 C ATOM 23 O GLN A 2 -8.370 4.420 -1.793 1.00 0.00 O ATOM 24 CB GLN A 2 -9.103 1.712 -3.313 1.00 0.00 C ATOM 25 CG GLN A 2 -8.962 0.213 -3.587 1.00 0.00 C ATOM 26 CD GLN A 2 -9.155 -0.159 -5.059 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.277 -0.426 -5.499 1.00 0.00 O ATOM 28 NE2 GLN A 2 -8.061 -0.195 -5.836 1.00 0.00 N ATOM 0 HA GLN A 2 -8.882 1.196 -1.248 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.012 2.072 -3.795 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -8.267 2.233 -3.779 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -7.974 -0.116 -3.264 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.691 -0.329 -2.985 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.148 0.031 -5.442 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.143 -0.449 -6.821 1.00 0.00 H new ATOM 37 N ILE A 3 -7.002 2.762 -0.784 1.00 0.00 N ATOM 38 CA ILE A 3 -5.851 3.622 -0.311 1.00 0.00 C ATOM 39 C ILE A 3 -4.520 2.828 -0.375 1.00 0.00 C ATOM 40 O ILE A 3 -4.442 1.693 0.184 1.00 0.00 O ATOM 41 CB ILE A 3 -6.051 4.348 1.122 1.00 0.00 C ATOM 42 CG1 ILE A 3 -6.719 3.444 2.253 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.856 5.648 0.920 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.890 3.272 3.517 1.00 0.00 C ATOM 0 H ILE A 3 -6.875 1.778 -0.546 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.816 4.456 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.050 4.559 1.498 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -7.680 3.881 2.524 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -6.923 2.458 1.835 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.995 6.143 1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.314 6.311 0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.829 5.410 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.430 2.642 4.224 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.938 2.803 3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.707 4.247 3.967 1.00 0.00 H new ATOM 56 N PHE A 4 -3.517 3.454 -1.108 1.00 0.00 N ATOM 57 CA PHE A 4 -2.147 2.912 -1.372 1.00 0.00 C ATOM 58 C PHE A 4 -1.076 3.510 -0.420 1.00 0.00 C ATOM 59 O PHE A 4 -1.163 4.725 -0.056 1.00 0.00 O ATOM 60 CB PHE A 4 -1.776 3.197 -2.867 1.00 0.00 C ATOM 61 CG PHE A 4 -2.209 2.160 -3.921 1.00 0.00 C ATOM 62 CD1 PHE A 4 -3.644 2.117 -4.499 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.186 1.173 -4.472 1.00 0.00 C ATOM 64 CE1 PHE A 4 -4.019 1.120 -5.572 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.567 0.170 -5.546 1.00 0.00 C ATOM 66 CZ PHE A 4 -2.982 0.145 -6.097 1.00 0.00 C ATOM 0 H PHE A 4 -3.659 4.370 -1.534 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.160 1.839 -1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.210 4.158 -3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.693 3.307 -2.929 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.388 2.808 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.175 1.188 -4.093 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.025 1.102 -5.965 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.831 -0.527 -5.919 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.250 -0.567 -6.863 1.00 0.00 H new ATOM 76 N VAL A 5 -0.075 2.618 -0.043 1.00 0.00 N ATOM 77 CA VAL A 5 1.098 2.935 0.871 1.00 0.00 C ATOM 78 C VAL A 5 2.382 2.258 0.301 1.00 0.00 C ATOM 79 O VAL A 5 2.345 1.033 -0.042 1.00 0.00 O ATOM 80 CB VAL A 5 0.945 2.554 2.450 1.00 0.00 C ATOM 81 CG1 VAL A 5 1.483 3.677 3.349 1.00 0.00 C ATOM 82 CG2 VAL A 5 -0.482 2.199 2.942 1.00 0.00 C ATOM 0 H VAL A 5 -0.064 1.652 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 5 1.150 4.024 0.870 1.00 0.00 H new ATOM 0 HB VAL A 5 1.536 1.641 2.531 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.367 3.393 4.395 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.539 3.842 3.133 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.926 4.594 3.158 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.452 1.965 4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.146 3.047 2.775 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.852 1.335 2.391 1.00 0.00 H new ATOM 92 N LYS A 6 3.491 3.101 0.201 1.00 0.00 N ATOM 93 CA LYS A 6 4.840 2.707 -0.325 1.00 0.00 C ATOM 94 C LYS A 6 5.995 3.112 0.644 1.00 0.00 C ATOM 95 O LYS A 6 5.924 4.200 1.291 1.00 0.00 O ATOM 96 CB LYS A 6 5.060 3.323 -1.736 1.00 0.00 C ATOM 97 CG LYS A 6 5.696 2.369 -2.761 1.00 0.00 C ATOM 98 CD LYS A 6 5.498 2.846 -4.205 1.00 0.00 C ATOM 99 CE LYS A 6 6.591 2.327 -5.133 1.00 0.00 C ATOM 100 NZ LYS A 6 6.248 2.533 -6.567 1.00 0.00 N ATOM 0 H LYS A 6 3.454 4.078 0.491 1.00 0.00 H new ATOM 0 HA LYS A 6 4.861 1.620 -0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.099 3.663 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.694 4.204 -1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.762 2.277 -2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.262 1.376 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.526 2.512 -4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.489 3.936 -4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.529 2.834 -4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.751 1.265 -4.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.017 2.167 -7.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.366 2.028 -6.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.121 3.549 -6.751 1.00 0.00 H new ATOM 114 N THR A 7 7.045 2.197 0.691 1.00 0.00 N ATOM 115 CA THR A 7 8.300 2.322 1.522 1.00 0.00 C ATOM 116 C THR A 7 9.574 2.175 0.636 1.00 0.00 C ATOM 117 O THR A 7 9.560 1.385 -0.355 1.00 0.00 O ATOM 118 CB THR A 7 8.372 1.287 2.703 1.00 0.00 C ATOM 119 OG1 THR A 7 7.966 -0.011 2.275 1.00 0.00 O ATOM 120 CG2 THR A 7 7.523 1.715 3.903 1.00 0.00 C ATOM 0 H THR A 7 7.032 1.340 0.138 1.00 0.00 H new ATOM 0 HA THR A 7 8.262 3.319 1.960 1.00 0.00 H new ATOM 0 HB THR A 7 9.415 1.255 3.018 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.022 -0.636 3.028 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.606 0.968 4.692 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.877 2.676 4.275 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.481 1.806 3.597 1.00 0.00 H new ATOM 128 N LEU A 8 10.668 2.965 1.024 1.00 0.00 N ATOM 129 CA LEU A 8 12.033 3.030 0.336 1.00 0.00 C ATOM 130 C LEU A 8 12.808 1.651 0.259 1.00 0.00 C ATOM 131 O LEU A 8 13.731 1.514 -0.606 1.00 0.00 O ATOM 132 CB LEU A 8 12.908 4.124 1.031 1.00 0.00 C ATOM 133 CG LEU A 8 13.347 5.325 0.118 1.00 0.00 C ATOM 134 CD1 LEU A 8 12.652 6.636 0.507 1.00 0.00 C ATOM 135 CD2 LEU A 8 14.864 5.524 0.135 1.00 0.00 C ATOM 0 H LEU A 8 10.618 3.581 1.836 1.00 0.00 H new ATOM 0 HA LEU A 8 11.840 3.293 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.353 4.521 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.804 3.648 1.430 1.00 0.00 H new ATOM 0 HG LEU A 8 13.037 5.062 -0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.988 7.436 -0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.573 6.517 0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.901 6.888 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.128 6.363 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.193 5.730 1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.354 4.620 -0.228 1.00 0.00 H new ATOM 147 N ASP A 9 12.383 0.646 1.144 1.00 0.00 N ATOM 148 CA ASP A 9 12.955 -0.755 1.240 1.00 0.00 C ATOM 149 C ASP A 9 12.531 -1.670 0.050 1.00 0.00 C ATOM 150 O ASP A 9 13.407 -2.434 -0.437 1.00 0.00 O ATOM 151 CB ASP A 9 12.581 -1.410 2.593 1.00 0.00 C ATOM 152 CG ASP A 9 13.779 -2.010 3.322 1.00 0.00 C ATOM 153 OD1 ASP A 9 14.075 -3.206 3.101 1.00 0.00 O ATOM 154 OD2 ASP A 9 14.412 -1.287 4.126 1.00 0.00 O ATOM 0 H ASP A 9 11.626 0.803 1.810 1.00 0.00 H new ATOM 0 HA ASP A 9 14.039 -0.651 1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.111 -0.663 3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.841 -2.191 2.419 1.00 0.00 H new ATOM 159 N GLY A 10 11.202 -1.551 -0.390 1.00 0.00 N ATOM 160 CA GLY A 10 10.604 -2.321 -1.519 1.00 0.00 C ATOM 161 C GLY A 10 9.365 -3.109 -1.116 1.00 0.00 C ATOM 162 O GLY A 10 9.363 -4.353 -1.308 1.00 0.00 O ATOM 0 H GLY A 10 10.539 -0.911 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.343 -1.632 -2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.350 -3.008 -1.918 1.00 0.00 H new ATOM 166 N LYS A 11 8.328 -2.355 -0.555 1.00 0.00 N ATOM 167 CA LYS A 11 7.007 -2.891 -0.071 1.00 0.00 C ATOM 168 C LYS A 11 5.814 -1.996 -0.524 1.00 0.00 C ATOM 169 O LYS A 11 5.956 -0.731 -0.570 1.00 0.00 O ATOM 170 CB LYS A 11 7.020 -3.011 1.480 1.00 0.00 C ATOM 171 CG LYS A 11 6.885 -4.449 2.042 1.00 0.00 C ATOM 172 CD LYS A 11 7.883 -4.769 3.198 1.00 0.00 C ATOM 173 CE LYS A 11 7.218 -4.870 4.586 1.00 0.00 C ATOM 174 NZ LYS A 11 6.621 -6.214 4.843 1.00 0.00 N ATOM 0 H LYS A 11 8.405 -1.345 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 11 6.868 -3.876 -0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.950 -2.581 1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.206 -2.406 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.867 -4.594 2.403 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.041 -5.162 1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.389 -5.709 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.649 -3.994 3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.959 -4.653 5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.441 -4.110 4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.188 -6.227 5.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.894 -6.414 4.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.365 -6.939 4.793 1.00 0.00 H new ATOM 188 N THR A 12 4.643 -2.694 -0.826 1.00 0.00 N ATOM 189 CA THR A 12 3.338 -2.081 -1.257 1.00 0.00 C ATOM 190 C THR A 12 2.162 -2.820 -0.564 1.00 0.00 C ATOM 191 O THR A 12 2.087 -4.094 -0.628 1.00 0.00 O ATOM 192 CB THR A 12 3.131 -2.037 -2.823 1.00 0.00 C ATOM 193 OG1 THR A 12 3.531 -3.273 -3.433 1.00 0.00 O ATOM 194 CG2 THR A 12 3.894 -0.876 -3.467 1.00 0.00 C ATOM 0 H THR A 12 4.595 -3.711 -0.771 1.00 0.00 H new ATOM 0 HA THR A 12 3.364 -1.038 -0.942 1.00 0.00 H new ATOM 0 HB THR A 12 2.065 -1.883 -2.994 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.391 -3.220 -4.402 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.725 -0.882 -4.544 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.541 0.067 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.960 -0.985 -3.267 1.00 0.00 H new ATOM 202 N ILE A 13 1.280 -1.989 0.138 1.00 0.00 N ATOM 203 CA ILE A 13 0.086 -2.449 0.923 1.00 0.00 C ATOM 204 C ILE A 13 -1.175 -1.555 0.592 1.00 0.00 C ATOM 205 O ILE A 13 -1.075 -0.306 0.709 1.00 0.00 O ATOM 206 CB ILE A 13 0.465 -2.615 2.508 1.00 0.00 C ATOM 207 CG1 ILE A 13 -0.536 -3.575 3.274 1.00 0.00 C ATOM 208 CG2 ILE A 13 0.706 -1.285 3.307 1.00 0.00 C ATOM 209 CD1 ILE A 13 0.096 -4.847 3.832 1.00 0.00 C ATOM 0 H ILE A 13 1.397 -0.976 0.162 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.212 -3.452 0.617 1.00 0.00 H new ATOM 0 HB ILE A 13 1.446 -3.089 2.474 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.990 -3.022 4.096 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.341 -3.854 2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.949 -1.522 4.343 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.532 -0.735 2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.196 -0.674 3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.666 -5.440 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.525 -5.428 3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.881 -4.583 4.541 1.00 0.00 H new ATOM 221 N THR A 14 -2.306 -2.262 0.199 1.00 0.00 N ATOM 222 CA THR A 14 -3.640 -1.661 -0.167 1.00 0.00 C ATOM 223 C THR A 14 -4.768 -2.100 0.805 1.00 0.00 C ATOM 224 O THR A 14 -4.761 -3.282 1.281 1.00 0.00 O ATOM 225 CB THR A 14 -4.102 -2.006 -1.635 1.00 0.00 C ATOM 226 OG1 THR A 14 -3.817 -3.372 -1.976 1.00 0.00 O ATOM 227 CG2 THR A 14 -3.484 -1.086 -2.663 1.00 0.00 C ATOM 0 H THR A 14 -2.306 -3.280 0.130 1.00 0.00 H new ATOM 0 HA THR A 14 -3.479 -0.586 -0.093 1.00 0.00 H new ATOM 0 HB THR A 14 -5.182 -1.858 -1.651 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.118 -3.550 -2.891 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.833 -1.365 -3.657 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.774 -0.057 -2.452 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.398 -1.172 -2.623 1.00 0.00 H new