USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 4 SER OG : rot 45:sc= -1.52 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 7.990 5.485 -4.588 1.00 65.22 N ATOM 58 CA GLY A 3 7.698 6.288 -5.761 1.00 3.00 C ATOM 59 C GLY A 3 8.706 6.077 -6.874 1.00 15.11 C ATOM 60 O GLY A 3 9.884 6.400 -6.723 1.00 71.42 O ATOM 0 HA2 GLY A 3 6.701 6.042 -6.127 1.00 3.00 H new ATOM 0 HA3 GLY A 3 7.685 7.342 -5.482 1.00 3.00 H new ATOM 64 N SER A 4 8.242 5.533 -7.994 1.00 71.53 N ATOM 65 CA SER A 4 9.112 5.274 -9.135 1.00 60.54 C ATOM 66 C SER A 4 8.318 4.699 -10.305 1.00 10.23 C ATOM 67 O SER A 4 7.870 3.554 -10.261 1.00 73.44 O ATOM 68 CB SER A 4 10.231 4.308 -8.741 1.00 45.12 C ATOM 69 OG SER A 4 9.836 3.482 -7.660 1.00 14.53 O ATOM 0 H SER A 4 7.269 5.263 -8.136 1.00 71.53 H new ATOM 0 HA SER A 4 9.552 6.221 -9.447 1.00 60.54 H new ATOM 0 HB2 SER A 4 10.499 3.688 -9.597 1.00 45.12 H new ATOM 0 HB3 SER A 4 11.122 4.872 -8.465 1.00 45.12 H new ATOM 0 HG SER A 4 8.931 3.142 -7.822 1.00 14.53 H new ATOM 75 N TRP A 5 8.149 5.503 -11.348 1.00 15.52 N ATOM 76 CA TRP A 5 7.408 5.076 -12.530 1.00 5.22 C ATOM 77 C TRP A 5 8.348 4.494 -13.579 1.00 65.35 C ATOM 78 O TRP A 5 8.374 3.283 -13.800 1.00 74.10 O ATOM 79 CB TRP A 5 6.629 6.252 -13.121 1.00 61.24 C ATOM 80 CG TRP A 5 6.163 6.009 -14.525 1.00 13.20 C ATOM 81 CD1 TRP A 5 5.500 4.909 -14.990 1.00 11.32 C ATOM 82 CD2 TRP A 5 6.326 6.885 -15.646 1.00 0.03 C ATOM 83 NE1 TRP A 5 5.241 5.049 -16.332 1.00 63.41 N ATOM 84 CE2 TRP A 5 5.737 6.252 -16.758 1.00 41.41 C ATOM 85 CE3 TRP A 5 6.910 8.143 -15.818 1.00 22.34 C ATOM 86 CZ2 TRP A 5 5.718 6.836 -18.022 1.00 62.21 C ATOM 87 CZ3 TRP A 5 6.891 8.720 -17.073 1.00 11.32 C ATOM 88 CH2 TRP A 5 6.298 8.068 -18.162 1.00 33.44 C ATOM 0 H TRP A 5 8.515 6.454 -11.400 1.00 15.52 H new ATOM 0 HA TRP A 5 6.705 4.300 -12.228 1.00 5.22 H new ATOM 0 HB2 TRP A 5 5.765 6.460 -12.490 1.00 61.24 H new ATOM 0 HB3 TRP A 5 7.259 7.142 -13.103 1.00 61.24 H new ATOM 0 HD1 TRP A 5 5.221 4.055 -14.391 1.00 11.32 H new ATOM 0 HE1 TRP A 5 4.757 4.367 -16.916 1.00 63.41 H new ATOM 0 HE3 TRP A 5 7.368 8.655 -14.985 1.00 22.34 H new ATOM 0 HZ2 TRP A 5 5.262 6.334 -18.863 1.00 62.21 H new ATOM 0 HZ3 TRP A 5 7.341 9.691 -17.217 1.00 11.32 H new ATOM 0 HH2 TRP A 5 6.298 8.546 -19.130 1.00 33.44 H new ATOM 99 N SER A 6 9.120 5.363 -14.224 1.00 63.11 N ATOM 100 CA SER A 6 10.060 4.934 -15.254 1.00 12.04 C ATOM 101 C SER A 6 11.362 4.443 -14.630 1.00 24.43 C ATOM 102 O SER A 6 12.454 4.906 -14.841 1.00 42.12 O ATOM 103 CB SER A 6 10.347 6.083 -16.222 1.00 73.25 C ATOM 104 OG SER A 6 11.200 5.663 -17.273 1.00 71.31 O ATOM 0 H SER A 6 9.113 6.368 -14.052 1.00 63.11 H new ATOM 0 HA SER A 6 9.607 4.109 -15.804 1.00 12.04 H new ATOM 0 HB2 SER A 6 9.410 6.456 -16.637 1.00 73.25 H new ATOM 0 HB3 SER A 6 10.809 6.910 -15.683 1.00 73.25 H new ATOM 0 HG SER A 6 11.367 6.415 -17.879 1.00 71.31 H new ATOM 142 N PHE A 9 8.830 -0.541 -9.965 1.00 33.32 N ATOM 143 CA PHE A 9 8.078 -0.108 -8.792 1.00 63.45 C ATOM 144 C PHE A 9 8.897 -0.303 -7.520 1.00 11.25 C ATOM 145 O PHE A 9 9.526 -1.342 -7.327 1.00 63.54 O ATOM 146 CB PHE A 9 6.762 -0.882 -8.689 1.00 65.43 C ATOM 147 CG PHE A 9 6.015 -0.971 -9.989 1.00 44.23 C ATOM 148 CD1 PHE A 9 5.858 0.149 -10.790 1.00 61.35 C ATOM 149 CD2 PHE A 9 5.471 -2.173 -10.410 1.00 60.24 C ATOM 150 CE1 PHE A 9 5.170 0.070 -11.987 1.00 4.22 C ATOM 151 CE2 PHE A 9 4.783 -2.258 -11.606 1.00 54.11 C ATOM 152 CZ PHE A 9 4.633 -1.135 -12.396 1.00 1.23 C ATOM 0 HA PHE A 9 7.859 0.954 -8.903 1.00 63.45 H new ATOM 0 HB2 PHE A 9 6.970 -1.890 -8.329 1.00 65.43 H new ATOM 0 HB3 PHE A 9 6.125 -0.403 -7.945 1.00 65.43 H new ATOM 0 HD1 PHE A 9 6.277 1.093 -10.476 1.00 61.35 H new ATOM 0 HD2 PHE A 9 5.586 -3.054 -9.797 1.00 60.24 H new ATOM 0 HE1 PHE A 9 5.053 0.950 -12.602 1.00 4.22 H new ATOM 0 HE2 PHE A 9 4.363 -3.201 -11.922 1.00 54.11 H new ATOM 0 HZ PHE A 9 4.097 -1.199 -13.331 1.00 1.23 H new ATOM 162 N GLU A 10 8.883 0.706 -6.654 1.00 51.31 N ATOM 163 CA GLU A 10 9.625 0.647 -5.400 1.00 61.23 C ATOM 164 C GLU A 10 8.684 0.415 -4.222 1.00 1.45 C ATOM 165 O GLU A 10 9.086 -0.117 -3.187 1.00 3.43 O ATOM 166 CB GLU A 10 10.417 1.939 -5.189 1.00 30.21 C ATOM 167 CG GLU A 10 11.701 2.006 -5.999 1.00 75.44 C ATOM 168 CD GLU A 10 12.446 3.312 -5.805 1.00 71.31 C ATOM 169 OE1 GLU A 10 11.850 4.257 -5.247 1.00 31.21 O ATOM 170 OE2 GLU A 10 13.624 3.389 -6.211 1.00 41.21 O ATOM 0 H GLU A 10 8.366 1.574 -6.798 1.00 51.31 H new ATOM 0 HA GLU A 10 10.320 -0.191 -5.457 1.00 61.23 H new ATOM 0 HB2 GLU A 10 9.787 2.788 -5.452 1.00 30.21 H new ATOM 0 HB3 GLU A 10 10.659 2.038 -4.131 1.00 30.21 H new ATOM 0 HG2 GLU A 10 12.349 1.177 -5.715 1.00 75.44 H new ATOM 0 HG3 GLU A 10 11.466 1.880 -7.056 1.00 75.44 H new ATOM 177 N VAL A 11 7.428 0.820 -4.386 1.00 25.31 N ATOM 178 CA VAL A 11 6.429 0.657 -3.337 1.00 22.42 C ATOM 179 C VAL A 11 6.373 -0.787 -2.851 1.00 22.32 C ATOM 180 O VAL A 11 6.046 -1.125 -1.744 1.00 21.43 O ATOM 181 CB VAL A 11 5.030 1.077 -3.824 1.00 50.31 C ATOM 182 CG1 VAL A 11 4.993 2.569 -4.117 1.00 52.44 C ATOM 183 CG2 VAL A 11 4.630 0.274 -5.053 1.00 3.04 C ATOM 0 H VAL A 11 7.079 1.263 -5.236 1.00 25.31 H new ATOM 0 HA VAL A 11 6.728 1.304 -2.512 1.00 22.42 H new ATOM 0 HB VAL A 11 4.311 0.868 -3.032 1.00 50.31 H new ATOM 0 HG11 VAL A 11 3.997 2.848 -4.460 1.00 52.44 H new ATOM 0 HG12 VAL A 11 5.233 3.124 -3.210 1.00 52.44 H new ATOM 0 HG13 VAL A 11 5.723 2.806 -4.891 1.00 52.44 H new ATOM 0 HG21 VAL A 11 3.639 0.584 -5.383 1.00 3.04 H new ATOM 0 HG22 VAL A 11 5.350 0.449 -5.852 1.00 3.04 H new ATOM 0 HG23 VAL A 11 4.614 -0.787 -4.805 1.00 3.04 H new