USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (62 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 NoAdj-H: A 7 DAB H2 : A 7 DAB N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 DAB H : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 SER OG : rot -157:sc= 0.742 USER MOD Single : A 6 SER OG : rot 180:sc= -0.262 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 4.116 2.336 -0.048 1.00 73.23 N HETATM 2 CA 4N3 A 1 4.680 3.612 0.373 1.00 52.45 C HETATM 3 CB 4N3 A 1 3.633 4.477 1.099 1.00 32.33 C HETATM 4 CG1 4N3 A 1 3.191 3.806 2.391 1.00 35.24 C HETATM 5 CG2 4N3 A 1 2.440 4.745 0.193 1.00 64.50 C HETATM 6 C 4N3 A 1 5.228 4.391 -0.817 1.00 60.21 C HETATM 7 O 4N3 A 1 5.000 5.550 -1.055 1.00 23.32 O HETATM 8 CO1 4N3 A 1 4.264 1.233 0.679 1.00 14.23 C HETATM 9 O2 4N3 A 1 4.932 1.198 1.712 1.00 24.33 O HETATM 10 CD 4N3 A 1 3.544 -0.028 0.165 1.00 2.12 C HETATM 11 CE 4N3 A 1 2.348 -0.346 1.081 1.00 31.43 C HETATM 12 CF 4N3 A 1 1.127 0.481 0.638 1.00 55.14 C HETATM 13 CH 4N3 A 1 0.489 -0.171 -0.603 1.00 64.51 C HETATM 14 CI 4N3 A 1 -1.016 0.155 -0.640 1.00 45.21 C HETATM 15 CJ 4N3 A 1 -1.520 0.080 -2.093 1.00 62.12 C HETATM 16 CK 4N3 A 1 -1.920 -1.370 -2.423 1.00 74.21 C HETATM 41 N 4FO A 2 6.039 3.699 -1.665 1.00 52.51 N HETATM 42 CA 4FO A 2 6.747 4.301 -2.805 1.00 62.41 C HETATM 43 C 4FO A 2 5.771 4.717 -3.899 1.00 42.42 C HETATM 44 O 4FO A 2 4.649 5.123 -3.600 1.00 72.44 O HETATM 45 CB 4FO A 2 7.596 5.515 -2.347 1.00 42.04 C HETATM 46 CG 4FO A 2 8.775 5.972 -3.245 1.00 34.52 C HETATM 47 NZ 4FO A 2 9.671 6.991 -2.567 1.00 14.13 N ATOM 57 N GLY A 3 6.191 4.610 -5.156 1.00 53.45 N ATOM 58 CA GLY A 3 5.323 4.975 -6.261 1.00 45.53 C ATOM 59 C GLY A 3 6.064 5.710 -7.361 1.00 71.24 C ATOM 60 O GLY A 3 5.678 6.812 -7.750 1.00 0.21 O ATOM 0 H GLY A 3 7.116 4.277 -5.429 1.00 53.45 H new ATOM 0 HA2 GLY A 3 4.866 4.075 -6.673 1.00 45.53 H new ATOM 0 HA3 GLY A 3 4.513 5.603 -5.891 1.00 45.53 H new ATOM 64 N SER A 4 7.132 5.099 -7.864 1.00 30.51 N ATOM 65 CA SER A 4 7.932 5.704 -8.922 1.00 71.11 C ATOM 66 C SER A 4 7.310 5.442 -10.291 1.00 1.15 C ATOM 67 O SER A 4 6.449 4.575 -10.437 1.00 72.11 O ATOM 68 CB SER A 4 9.361 5.158 -8.886 1.00 12.41 C ATOM 69 OG SER A 4 9.380 3.762 -9.126 1.00 32.13 O ATOM 0 H SER A 4 7.463 4.185 -7.556 1.00 30.51 H new ATOM 0 HA SER A 4 7.958 6.781 -8.753 1.00 71.11 H new ATOM 0 HB2 SER A 4 9.967 5.667 -9.635 1.00 12.41 H new ATOM 0 HB3 SER A 4 9.810 5.369 -7.916 1.00 12.41 H new ATOM 0 HG SER A 4 10.201 3.377 -8.755 1.00 32.13 H new ATOM 75 N TRP A 5 7.753 6.198 -11.289 1.00 30.14 N ATOM 76 CA TRP A 5 7.240 6.048 -12.646 1.00 4.51 C ATOM 77 C TRP A 5 8.056 5.023 -13.426 1.00 0.40 C ATOM 78 O TRP A 5 7.592 3.913 -13.683 1.00 32.30 O ATOM 79 CB TRP A 5 7.261 7.395 -13.372 1.00 62.50 C ATOM 80 CG TRP A 5 7.116 7.270 -14.859 1.00 32.25 C ATOM 81 CD1 TRP A 5 6.170 6.550 -15.532 1.00 44.30 C ATOM 82 CD2 TRP A 5 7.943 7.881 -15.855 1.00 32.13 C ATOM 83 NE1 TRP A 5 6.360 6.677 -16.887 1.00 40.20 N ATOM 84 CE2 TRP A 5 7.440 7.489 -17.111 1.00 3.00 C ATOM 85 CE3 TRP A 5 9.057 8.722 -15.808 1.00 44.40 C ATOM 86 CZ2 TRP A 5 8.016 7.910 -18.307 1.00 21.32 C ATOM 87 CZ3 TRP A 5 9.628 9.139 -16.996 1.00 31.13 C ATOM 88 CH2 TRP A 5 9.106 8.733 -18.231 1.00 45.14 C ATOM 0 H TRP A 5 8.466 6.920 -11.184 1.00 30.14 H new ATOM 0 HA TRP A 5 6.211 5.693 -12.583 1.00 4.51 H new ATOM 0 HB2 TRP A 5 6.455 8.020 -12.987 1.00 62.50 H new ATOM 0 HB3 TRP A 5 8.197 7.907 -13.147 1.00 62.50 H new ATOM 0 HD1 TRP A 5 5.388 5.967 -15.068 1.00 44.30 H new ATOM 0 HE1 TRP A 5 5.789 6.238 -17.609 1.00 40.20 H new ATOM 0 HE3 TRP A 5 9.465 9.041 -14.860 1.00 44.40 H new ATOM 0 HZ2 TRP A 5 7.616 7.598 -19.261 1.00 21.32 H new ATOM 0 HZ3 TRP A 5 10.491 9.788 -16.972 1.00 31.13 H new ATOM 0 HH2 TRP A 5 9.574 9.077 -19.142 1.00 45.14 H new ATOM 99 N SER A 6 9.274 5.403 -13.800 1.00 73.01 N ATOM 100 CA SER A 6 10.153 4.517 -14.554 1.00 74.04 C ATOM 101 C SER A 6 10.621 3.351 -13.689 1.00 42.01 C ATOM 102 O SER A 6 10.653 3.347 -12.485 1.00 23.43 O ATOM 103 CB SER A 6 11.361 5.292 -15.084 1.00 31.05 C ATOM 104 OG SER A 6 12.328 5.486 -14.066 1.00 60.41 O ATOM 0 H SER A 6 9.674 6.318 -13.593 1.00 73.01 H new ATOM 0 HA SER A 6 9.589 4.117 -15.397 1.00 74.04 H new ATOM 0 HB2 SER A 6 11.809 4.749 -15.917 1.00 31.05 H new ATOM 0 HB3 SER A 6 11.036 6.258 -15.471 1.00 31.05 H new ATOM 0 HG SER A 6 13.091 5.982 -14.430 1.00 60.41 H new HETATM 110 N DAB A 7 11.031 2.237 -14.355 1.00 62.53 N HETATM 111 CA DAB A 7 11.614 1.053 -13.706 1.00 24.02 C HETATM 112 C DAB A 7 10.571 0.312 -12.878 1.00 62.30 C HETATM 113 O DAB A 7 10.830 -0.466 -11.995 1.00 62.22 O HETATM 114 CB DAB A 7 12.824 1.451 -12.820 1.00 34.11 C HETATM 115 CG DAB A 7 13.863 2.447 -13.395 1.00 22.45 C HETATM 116 ND DAB A 7 14.906 2.864 -12.374 1.00 55.01 N HETATM 0 HG3 DAB A 7 14.361 1.992 -14.251 1.00 22.45 H new HETATM 0 HG2 DAB A 7 13.345 3.333 -13.762 1.00 22.45 H new HETATM 0 HD2 DAB A 7 15.644 3.518 -12.636 1.00 55.01 H new HETATM 0 HD1 DAB A 7 14.869 2.490 -11.426 1.00 55.01 H new HETATM 0 HB3 DAB A 7 12.433 1.876 -11.896 1.00 34.11 H new HETATM 0 HB2 DAB A 7 13.354 0.537 -12.551 1.00 34.11 H new HETATM 0 HA DAB A 7 11.965 0.382 -14.490 1.00 24.02 H new HETATM 126 N 4FO A 8 9.263 0.564 -13.161 1.00 22.34 N HETATM 127 CA 4FO A 8 8.132 0.027 -12.388 1.00 45.42 C HETATM 128 C 4FO A 8 8.019 0.715 -11.033 1.00 0.03 C HETATM 129 O 4FO A 8 8.601 1.781 -10.833 1.00 5.21 O HETATM 130 CB 4FO A 8 6.807 0.172 -13.180 1.00 12.20 C HETATM 131 CG 4FO A 8 6.792 -0.238 -14.675 1.00 15.15 C HETATM 132 NZ 4FO A 8 7.216 0.888 -15.599 1.00 11.24 N ATOM 142 N PHE A 9 7.284 0.108 -10.107 1.00 24.24 N ATOM 143 CA PHE A 9 7.116 0.673 -8.773 1.00 31.32 C ATOM 144 C PHE A 9 8.202 0.168 -7.827 1.00 42.24 C ATOM 145 O PHE A 9 8.656 -0.970 -7.938 1.00 73.24 O ATOM 146 CB PHE A 9 5.735 0.319 -8.217 1.00 22.34 C ATOM 147 CG PHE A 9 4.619 0.545 -9.195 1.00 74.23 C ATOM 148 CD1 PHE A 9 4.553 1.716 -9.933 1.00 61.23 C ATOM 149 CD2 PHE A 9 3.635 -0.414 -9.378 1.00 12.41 C ATOM 150 CE1 PHE A 9 3.526 1.927 -10.834 1.00 22.41 C ATOM 151 CE2 PHE A 9 2.606 -0.208 -10.278 1.00 33.45 C ATOM 152 CZ PHE A 9 2.552 0.963 -11.007 1.00 60.12 C ATOM 0 H PHE A 9 6.795 -0.775 -10.256 1.00 24.24 H new ATOM 0 HA PHE A 9 7.202 1.757 -8.851 1.00 31.32 H new ATOM 0 HB2 PHE A 9 5.733 -0.727 -7.911 1.00 22.34 H new ATOM 0 HB3 PHE A 9 5.549 0.913 -7.322 1.00 22.34 H new ATOM 0 HD1 PHE A 9 5.313 2.473 -9.803 1.00 61.23 H new ATOM 0 HD2 PHE A 9 3.673 -1.332 -8.811 1.00 12.41 H new ATOM 0 HE1 PHE A 9 3.485 2.845 -11.402 1.00 22.41 H new ATOM 0 HE2 PHE A 9 1.845 -0.963 -10.411 1.00 33.45 H new ATOM 0 HZ PHE A 9 1.750 1.125 -11.711 1.00 60.12 H new ATOM 162 N GLU A 10 8.614 1.025 -6.898 1.00 64.02 N ATOM 163 CA GLU A 10 9.648 0.667 -5.934 1.00 63.45 C ATOM 164 C GLU A 10 9.091 0.664 -4.514 1.00 13.10 C ATOM 165 O GLU A 10 9.821 0.885 -3.548 1.00 0.41 O ATOM 166 CB GLU A 10 10.825 1.639 -6.030 1.00 44.53 C ATOM 167 CG GLU A 10 11.731 1.384 -7.223 1.00 70.33 C ATOM 168 CD GLU A 10 12.479 2.627 -7.665 1.00 74.44 C ATOM 169 OE1 GLU A 10 11.833 3.684 -7.820 1.00 43.22 O ATOM 170 OE2 GLU A 10 13.710 2.541 -7.856 1.00 50.01 O ATOM 0 H GLU A 10 8.248 1.971 -6.793 1.00 64.02 H new ATOM 0 HA GLU A 10 9.996 -0.338 -6.171 1.00 63.45 H new ATOM 0 HB2 GLU A 10 10.440 2.657 -6.088 1.00 44.53 H new ATOM 0 HB3 GLU A 10 11.415 1.573 -5.116 1.00 44.53 H new ATOM 0 HG2 GLU A 10 12.449 0.604 -6.969 1.00 70.33 H new ATOM 0 HG3 GLU A 10 11.134 1.009 -8.054 1.00 70.33 H new ATOM 177 N VAL A 11 7.791 0.413 -4.395 1.00 71.52 N ATOM 178 CA VAL A 11 7.134 0.380 -3.094 1.00 2.41 C ATOM 179 C VAL A 11 7.629 -0.794 -2.257 1.00 44.12 C ATOM 180 O VAL A 11 7.610 -0.835 -1.055 1.00 73.22 O ATOM 181 CB VAL A 11 5.604 0.284 -3.240 1.00 31.53 C ATOM 182 CG1 VAL A 11 5.034 1.589 -3.774 1.00 25.02 C ATOM 183 CG2 VAL A 11 5.228 -0.881 -4.143 1.00 71.03 C ATOM 0 H VAL A 11 7.172 0.229 -5.185 1.00 71.52 H new ATOM 0 HA VAL A 11 7.385 1.313 -2.589 1.00 2.41 H new ATOM 0 HB VAL A 11 5.173 0.105 -2.255 1.00 31.53 H new ATOM 0 HG11 VAL A 11 3.952 1.501 -3.870 1.00 25.02 H new ATOM 0 HG12 VAL A 11 5.272 2.399 -3.085 1.00 25.02 H new ATOM 0 HG13 VAL A 11 5.469 1.803 -4.750 1.00 25.02 H new ATOM 0 HG21 VAL A 11 4.143 -0.934 -4.235 1.00 71.03 H new ATOM 0 HG22 VAL A 11 5.669 -0.734 -5.129 1.00 71.03 H new ATOM 0 HG23 VAL A 11 5.602 -1.810 -3.713 1.00 71.03 H new HETATM 193 N 28J A 12 8.124 -1.857 -2.948 1.00 50.31 N HETATM 194 CA 28J A 12 8.542 -3.115 -2.317 1.00 10.14 C HETATM 195 CB 28J A 12 9.010 -4.136 -3.379 1.00 33.50 C HETATM 196 CG2 28J A 12 9.485 -5.441 -2.717 1.00 22.14 C HETATM 197 CG1 28J A 12 7.895 -4.390 -4.415 1.00 54.44 C HETATM 198 CD1 28J A 12 6.781 -5.322 -3.919 1.00 4.45 C HETATM 199 C 28J A 12 7.457 -3.668 -1.392 1.00 3.12 C HETATM 200 O 28J A 12 7.730 -4.388 -0.432 1.00 24.00 O ATOM 212 N ALA A 13 6.214 -3.314 -1.700 1.00 1.41 N ATOM 213 CA ALA A 13 5.074 -3.763 -0.911 1.00 12.33 C ATOM 214 C ALA A 13 5.192 -3.301 0.538 1.00 44.54 C ATOM 215 O ALA A 13 5.592 -4.069 1.414 1.00 53.24 O ATOM 216 CB ALA A 13 4.952 -5.278 -0.975 1.00 14.11 C ATOM 0 H ALA A 13 5.971 -2.717 -2.491 1.00 1.41 H new ATOM 0 HA ALA A 13 4.173 -3.318 -1.334 1.00 12.33 H new ATOM 0 HB1 ALA A 13 4.096 -5.600 -0.381 1.00 14.11 H new ATOM 0 HB2 ALA A 13 4.812 -5.588 -2.011 1.00 14.11 H new ATOM 0 HB3 ALA A 13 5.860 -5.733 -0.579 1.00 14.11 H new TER 222 ALA A 13