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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 76:sc= 0.204 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 7.098 5.004 -4.491 1.00 32.04 N ATOM 58 CA GLY A 3 6.521 5.780 -5.572 1.00 51.44 C ATOM 59 C GLY A 3 7.542 6.148 -6.631 1.00 10.23 C ATOM 60 O GLY A 3 8.620 6.651 -6.314 1.00 41.14 O ATOM 0 HA2 GLY A 3 5.713 5.211 -6.033 1.00 51.44 H new ATOM 0 HA3 GLY A 3 6.079 6.690 -5.166 1.00 51.44 H new ATOM 64 N SER A 4 7.203 5.896 -7.891 1.00 22.41 N ATOM 65 CA SER A 4 8.101 6.198 -8.999 1.00 40.42 C ATOM 66 C SER A 4 7.337 6.253 -10.318 1.00 74.34 C ATOM 67 O SER A 4 6.269 5.656 -10.454 1.00 74.43 O ATOM 68 CB SER A 4 9.213 5.151 -9.084 1.00 33.34 C ATOM 69 OG SER A 4 8.773 3.995 -9.776 1.00 32.03 O ATOM 0 H SER A 4 6.313 5.483 -8.170 1.00 22.41 H new ATOM 0 HA SER A 4 8.547 7.176 -8.816 1.00 40.42 H new ATOM 0 HB2 SER A 4 10.079 5.576 -9.592 1.00 33.34 H new ATOM 0 HB3 SER A 4 9.536 4.877 -8.080 1.00 33.34 H new ATOM 0 HG SER A 4 9.502 3.342 -9.818 1.00 32.03 H new ATOM 75 N TRP A 5 7.891 6.972 -11.287 1.00 3.42 N ATOM 76 CA TRP A 5 7.262 7.105 -12.596 1.00 44.51 C ATOM 77 C TRP A 5 7.723 5.997 -13.536 1.00 42.35 C ATOM 78 O TRP A 5 6.967 5.076 -13.842 1.00 73.42 O ATOM 79 CB TRP A 5 7.584 8.472 -13.203 1.00 12.45 C ATOM 80 CG TRP A 5 7.306 8.550 -14.673 1.00 70.13 C ATOM 81 CD1 TRP A 5 6.160 8.171 -15.312 1.00 12.01 C ATOM 82 CD2 TRP A 5 8.192 9.035 -15.688 1.00 73.43 C ATOM 83 NE1 TRP A 5 6.280 8.391 -16.663 1.00 14.01 N ATOM 84 CE2 TRP A 5 7.516 8.921 -16.919 1.00 44.24 C ATOM 85 CE3 TRP A 5 9.488 9.555 -15.677 1.00 44.41 C ATOM 86 CZ2 TRP A 5 8.096 9.308 -18.125 1.00 2.35 C ATOM 87 CZ3 TRP A 5 10.063 9.939 -16.874 1.00 75.11 C ATOM 88 CH2 TRP A 5 9.367 9.815 -18.084 1.00 72.31 C ATOM 0 H TRP A 5 8.775 7.472 -11.191 1.00 3.42 H new ATOM 0 HA TRP A 5 6.183 7.019 -12.464 1.00 44.51 H new ATOM 0 HB2 TRP A 5 7.001 9.236 -12.689 1.00 12.45 H new ATOM 0 HB3 TRP A 5 8.635 8.701 -13.027 1.00 12.45 H new ATOM 0 HD1 TRP A 5 5.288 7.759 -14.827 1.00 12.01 H new ATOM 0 HE1 TRP A 5 5.564 8.192 -17.362 1.00 14.01 H new ATOM 0 HE3 TRP A 5 10.032 9.655 -14.749 1.00 44.41 H new ATOM 0 HZ2 TRP A 5 7.562 9.212 -19.059 1.00 2.35 H new ATOM 0 HZ3 TRP A 5 11.065 10.341 -16.877 1.00 75.11 H new ATOM 0 HH2 TRP A 5 9.843 10.126 -19.002 1.00 72.31 H new ATOM 99 N SER A 6 8.968 6.093 -13.992 1.00 2.10 N ATOM 100 CA SER A 6 9.528 5.100 -14.901 1.00 21.21 C ATOM 101 C SER A 6 9.724 3.763 -14.191 1.00 53.34 C ATOM 102 O SER A 6 9.670 3.593 -13.000 1.00 4.21 O ATOM 103 CB SER A 6 10.862 5.590 -15.466 1.00 65.25 C ATOM 104 OG SER A 6 10.664 6.397 -16.614 1.00 2.51 O ATOM 0 H SER A 6 9.608 6.848 -13.747 1.00 2.10 H new ATOM 0 HA SER A 6 8.825 4.957 -15.721 1.00 21.21 H new ATOM 0 HB2 SER A 6 11.396 6.159 -14.705 1.00 65.25 H new ATOM 0 HB3 SER A 6 11.488 4.735 -15.722 1.00 65.25 H new ATOM 0 HG SER A 6 10.348 7.283 -16.340 1.00 2.51 H new ATOM 142 N PHE A 9 7.340 -0.660 -9.901 1.00 35.03 N ATOM 143 CA PHE A 9 6.991 0.059 -8.681 1.00 34.22 C ATOM 144 C PHE A 9 8.063 -0.130 -7.612 1.00 64.14 C ATOM 145 O PHE A 9 8.542 -1.241 -7.390 1.00 25.44 O ATOM 146 CB PHE A 9 5.637 -0.420 -8.151 1.00 3.20 C ATOM 147 CG PHE A 9 4.573 -0.498 -9.208 1.00 42.41 C ATOM 148 CD1 PHE A 9 4.397 0.540 -10.110 1.00 34.33 C ATOM 149 CD2 PHE A 9 3.750 -1.608 -9.301 1.00 32.13 C ATOM 150 CE1 PHE A 9 3.418 0.471 -11.083 1.00 34.22 C ATOM 151 CE2 PHE A 9 2.769 -1.683 -10.272 1.00 43.21 C ATOM 152 CZ PHE A 9 2.604 -0.642 -11.165 1.00 32.21 C ATOM 0 HA PHE A 9 6.925 1.120 -8.921 1.00 34.22 H new ATOM 0 HB2 PHE A 9 5.761 -1.404 -7.698 1.00 3.20 H new ATOM 0 HB3 PHE A 9 5.305 0.255 -7.362 1.00 3.20 H new ATOM 0 HD1 PHE A 9 5.032 1.412 -10.052 1.00 34.33 H new ATOM 0 HD2 PHE A 9 3.876 -2.425 -8.606 1.00 32.13 H new ATOM 0 HE1 PHE A 9 3.289 1.287 -11.779 1.00 34.22 H new ATOM 0 HE2 PHE A 9 2.133 -2.554 -10.332 1.00 43.21 H new ATOM 0 HZ PHE A 9 1.840 -0.698 -11.926 1.00 32.21 H new ATOM 162 N GLU A 10 8.435 0.964 -6.956 1.00 4.23 N ATOM 163 CA GLU A 10 9.453 0.919 -5.912 1.00 14.22 C ATOM 164 C GLU A 10 8.826 1.108 -4.533 1.00 61.12 C ATOM 165 O GLU A 10 9.351 1.842 -3.696 1.00 15.32 O ATOM 166 CB GLU A 10 10.512 1.996 -6.154 1.00 41.24 C ATOM 167 CG GLU A 10 11.347 1.759 -7.401 1.00 60.34 C ATOM 168 CD GLU A 10 12.295 0.584 -7.254 1.00 1.41 C ATOM 169 OE1 GLU A 10 12.414 0.055 -6.129 1.00 44.13 O ATOM 170 OE2 GLU A 10 12.918 0.195 -8.264 1.00 74.21 O ATOM 0 H GLU A 10 8.048 1.892 -7.128 1.00 4.23 H new ATOM 0 HA GLU A 10 9.928 -0.061 -5.946 1.00 14.22 H new ATOM 0 HB2 GLU A 10 10.020 2.965 -6.235 1.00 41.24 H new ATOM 0 HB3 GLU A 10 11.173 2.045 -5.288 1.00 41.24 H new ATOM 0 HG2 GLU A 10 10.685 1.583 -8.249 1.00 60.34 H new ATOM 0 HG3 GLU A 10 11.921 2.658 -7.626 1.00 60.34 H new ATOM 177 N VAL A 11 7.700 0.440 -4.305 1.00 31.31 N ATOM 178 CA VAL A 11 7.001 0.532 -3.029 1.00 1.54 C ATOM 179 C VAL A 11 7.227 -0.718 -2.186 1.00 50.03 C ATOM 180 O VAL A 11 7.138 -0.762 -0.987 1.00 43.34 O ATOM 181 CB VAL A 11 5.488 0.736 -3.231 1.00 32.52 C ATOM 182 CG1 VAL A 11 5.202 2.133 -3.760 1.00 23.22 C ATOM 183 CG2 VAL A 11 4.929 -0.323 -4.169 1.00 62.34 C ATOM 0 H VAL A 11 7.252 -0.171 -4.988 1.00 31.31 H new ATOM 0 HA VAL A 11 7.410 1.397 -2.506 1.00 1.54 H new ATOM 0 HB VAL A 11 4.993 0.632 -2.265 1.00 32.52 H new ATOM 0 HG11 VAL A 11 4.128 2.258 -3.896 1.00 23.22 H new ATOM 0 HG12 VAL A 11 5.566 2.873 -3.048 1.00 23.22 H new ATOM 0 HG13 VAL A 11 5.707 2.271 -4.716 1.00 23.22 H new ATOM 0 HG21 VAL A 11 3.859 -0.164 -4.301 1.00 62.34 H new ATOM 0 HG22 VAL A 11 5.428 -0.253 -5.136 1.00 62.34 H new ATOM 0 HG23 VAL A 11 5.099 -1.312 -3.744 1.00 62.34 H new