USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=-0.000743 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.809 2.089 -0.972 1.00 61.50 N HETATM 2 CA 4N3 A 1 4.725 3.023 -0.330 1.00 1.31 C HETATM 3 CB 4N3 A 1 3.989 4.285 0.158 1.00 21.01 C HETATM 4 CG1 4N3 A 1 3.097 3.957 1.346 1.00 33.40 C HETATM 5 CG2 4N3 A 1 3.179 4.901 -0.973 1.00 43.00 C HETATM 6 C 4N3 A 1 5.844 3.436 -1.278 1.00 24.12 C HETATM 7 O 4N3 A 1 7.004 3.556 -0.974 1.00 62.43 O HETATM 8 CO1 4N3 A 1 3.518 0.911 -0.428 1.00 15.33 C HETATM 9 O2 4N3 A 1 4.222 0.377 0.429 1.00 0.30 O HETATM 10 CD 4N3 A 1 2.229 0.228 -0.924 1.00 24.02 C HETATM 11 CE 4N3 A 1 1.054 0.624 -0.011 1.00 54.14 C HETATM 12 CF 4N3 A 1 1.060 -0.262 1.249 1.00 70.34 C HETATM 13 CH 4N3 A 1 -0.213 0.009 2.072 1.00 71.45 C HETATM 14 CI 4N3 A 1 0.012 -0.438 3.528 1.00 30.25 C HETATM 15 CJ 4N3 A 1 -1.047 0.218 4.434 1.00 2.00 C HETATM 16 CK 4N3 A 1 -2.433 -0.372 4.114 1.00 51.32 C HETATM 41 N 4FO A 2 5.480 3.683 -2.566 1.00 72.23 N HETATM 42 CA 4FO A 2 6.427 3.988 -3.649 1.00 72.33 C HETATM 43 C 4FO A 2 5.750 3.895 -5.012 1.00 22.31 C HETATM 44 O 4FO A 2 4.529 3.762 -5.085 1.00 3.44 O HETATM 45 CB 4FO A 2 7.054 5.392 -3.453 1.00 5.24 C HETATM 46 CG 4FO A 2 8.382 5.503 -2.660 1.00 71.22 C HETATM 47 NZ 4FO A 2 9.383 4.427 -3.036 1.00 25.21 N ATOM 57 N GLY A 3 6.536 3.954 -6.083 1.00 24.23 N ATOM 58 CA GLY A 3 5.978 3.863 -7.419 1.00 32.00 C ATOM 59 C GLY A 3 6.651 4.809 -8.394 1.00 74.51 C ATOM 60 O GLY A 3 6.017 5.724 -8.919 1.00 10.21 O ATOM 0 H GLY A 3 7.550 4.063 -6.049 1.00 24.23 H new ATOM 0 HA2 GLY A 3 6.078 2.840 -7.782 1.00 32.00 H new ATOM 0 HA3 GLY A 3 4.911 4.085 -7.380 1.00 32.00 H new ATOM 64 N SER A 4 7.939 4.588 -8.636 1.00 52.35 N ATOM 65 CA SER A 4 8.700 5.432 -9.551 1.00 33.50 C ATOM 66 C SER A 4 8.200 5.268 -10.983 1.00 41.53 C ATOM 67 O SER A 4 7.605 4.249 -11.332 1.00 61.12 O ATOM 68 CB SER A 4 10.189 5.088 -9.476 1.00 34.11 C ATOM 69 OG SER A 4 10.961 5.998 -10.240 1.00 22.24 O ATOM 0 H SER A 4 8.477 3.833 -8.212 1.00 52.35 H new ATOM 0 HA SER A 4 8.559 6.471 -9.252 1.00 33.50 H new ATOM 0 HB2 SER A 4 10.519 5.109 -8.437 1.00 34.11 H new ATOM 0 HB3 SER A 4 10.350 4.074 -9.841 1.00 34.11 H new ATOM 0 HG SER A 4 11.909 5.758 -10.175 1.00 22.24 H new ATOM 75 N TRP A 5 8.447 6.280 -11.807 1.00 55.25 N ATOM 76 CA TRP A 5 8.022 6.250 -13.203 1.00 11.05 C ATOM 77 C TRP A 5 9.096 5.625 -14.085 1.00 64.42 C ATOM 78 O TRP A 5 8.946 4.498 -14.559 1.00 14.44 O ATOM 79 CB TRP A 5 7.703 7.664 -13.691 1.00 11.14 C ATOM 80 CG TRP A 5 7.632 7.775 -15.184 1.00 11.24 C ATOM 81 CD1 TRP A 5 6.929 6.969 -16.033 1.00 24.10 C ATOM 82 CD2 TRP A 5 8.290 8.748 -16.003 1.00 34.03 C ATOM 83 NE1 TRP A 5 7.111 7.382 -17.331 1.00 32.11 N ATOM 84 CE2 TRP A 5 7.940 8.472 -17.339 1.00 63.12 C ATOM 85 CE3 TRP A 5 9.138 9.826 -15.737 1.00 53.44 C ATOM 86 CZ2 TRP A 5 8.412 9.235 -18.404 1.00 74.12 C ATOM 87 CZ3 TRP A 5 9.605 10.583 -16.796 1.00 32.54 C ATOM 88 CH2 TRP A 5 9.241 10.285 -18.115 1.00 75.34 C ATOM 0 H TRP A 5 8.939 7.131 -11.534 1.00 55.25 H new ATOM 0 HA TRP A 5 7.122 5.639 -13.270 1.00 11.05 H new ATOM 0 HB2 TRP A 5 6.752 7.982 -13.265 1.00 11.14 H new ATOM 0 HB3 TRP A 5 8.464 8.350 -13.319 1.00 11.14 H new ATOM 0 HD1 TRP A 5 6.320 6.131 -15.729 1.00 24.10 H new ATOM 0 HE1 TRP A 5 6.696 6.947 -18.155 1.00 32.11 H new ATOM 0 HE3 TRP A 5 9.424 10.064 -14.723 1.00 53.44 H new ATOM 0 HZ2 TRP A 5 8.134 9.006 -19.422 1.00 74.12 H new ATOM 0 HZ3 TRP A 5 10.262 11.418 -16.602 1.00 32.54 H new ATOM 0 HH2 TRP A 5 9.622 10.896 -18.920 1.00 75.34 H new ATOM 99 N SER A 6 10.181 6.362 -14.302 1.00 71.24 N ATOM 100 CA SER A 6 11.279 5.880 -15.132 1.00 22.23 C ATOM 101 C SER A 6 12.130 4.867 -14.371 1.00 72.35 C ATOM 102 O SER A 6 13.273 5.034 -14.029 1.00 52.53 O ATOM 103 CB SER A 6 12.150 7.050 -15.592 1.00 40.34 C ATOM 104 OG SER A 6 13.265 6.594 -16.338 1.00 23.31 O ATOM 0 H SER A 6 10.323 7.295 -13.915 1.00 71.24 H new ATOM 0 HA SER A 6 10.853 5.388 -16.006 1.00 22.23 H new ATOM 0 HB2 SER A 6 11.556 7.732 -16.200 1.00 40.34 H new ATOM 0 HB3 SER A 6 12.495 7.614 -14.725 1.00 40.34 H new ATOM 0 HG SER A 6 13.805 7.361 -16.622 1.00 23.31 H new HETATM 110 N DAB A 7 11.526 3.685 -14.067 1.00 12.04 N HETATM 111 CA DAB A 7 12.209 2.547 -13.434 1.00 32.31 C HETATM 112 C DAB A 7 11.264 1.362 -13.270 1.00 71.04 C HETATM 113 O DAB A 7 11.517 0.237 -13.619 1.00 32.32 O HETATM 114 CB DAB A 7 12.805 2.956 -12.062 1.00 34.34 C HETATM 115 CG DAB A 7 14.335 3.180 -11.959 1.00 32.21 C HETATM 116 ND DAB A 7 15.136 2.122 -12.695 1.00 33.22 N HETATM 0 HG3 DAB A 7 14.582 4.162 -12.363 1.00 32.21 H new HETATM 0 HG2 DAB A 7 14.627 3.185 -10.909 1.00 32.21 H new HETATM 0 HD2 DAB A 7 16.155 2.164 -12.698 1.00 33.22 H new HETATM 0 HD1 DAB A 7 14.655 1.369 -13.187 1.00 33.22 H new HETATM 0 HB3 DAB A 7 12.313 3.877 -11.748 1.00 34.34 H new HETATM 0 HB2 DAB A 7 12.533 2.187 -11.339 1.00 34.34 H new HETATM 0 HA DAB A 7 13.025 2.243 -14.089 1.00 32.31 H new HETATM 0 H DAB A 7 10.544 3.607 -14.331 1.00 12.04 H new HETATM 126 N 4FO A 8 10.061 1.606 -12.680 1.00 42.14 N HETATM 127 CA 4FO A 8 9.081 0.564 -12.341 1.00 33.05 C HETATM 128 C 4FO A 8 8.409 0.858 -11.004 1.00 54.05 C HETATM 129 O 4FO A 8 8.618 1.928 -10.433 1.00 22.05 O HETATM 130 CB 4FO A 8 8.017 0.422 -13.460 1.00 42.45 C HETATM 131 CG 4FO A 8 8.501 0.338 -14.931 1.00 13.14 C HETATM 132 NZ 4FO A 8 7.378 0.030 -15.903 1.00 54.52 N ATOM 142 N PHE A 9 7.616 -0.085 -10.506 1.00 52.03 N ATOM 143 CA PHE A 9 6.930 0.088 -9.231 1.00 24.32 C ATOM 144 C PHE A 9 7.864 -0.225 -8.065 1.00 40.20 C ATOM 145 O PHE A 9 8.576 -1.228 -8.079 1.00 63.12 O ATOM 146 CB PHE A 9 5.695 -0.813 -9.165 1.00 43.03 C ATOM 147 CG PHE A 9 4.845 -0.756 -10.402 1.00 44.24 C ATOM 148 CD1 PHE A 9 4.509 0.462 -10.972 1.00 70.31 C ATOM 149 CD2 PHE A 9 4.383 -1.919 -10.996 1.00 23.30 C ATOM 150 CE1 PHE A 9 3.726 0.517 -12.110 1.00 4.01 C ATOM 151 CE2 PHE A 9 3.601 -1.870 -12.134 1.00 73.22 C ATOM 152 CZ PHE A 9 3.273 -0.650 -12.692 1.00 73.34 C ATOM 0 H PHE A 9 7.433 -0.977 -10.966 1.00 52.03 H new ATOM 0 HA PHE A 9 6.616 1.129 -9.154 1.00 24.32 H new ATOM 0 HB2 PHE A 9 6.014 -1.842 -9.000 1.00 43.03 H new ATOM 0 HB3 PHE A 9 5.091 -0.525 -8.305 1.00 43.03 H new ATOM 0 HD1 PHE A 9 4.863 1.378 -10.522 1.00 70.31 H new ATOM 0 HD2 PHE A 9 4.637 -2.876 -10.564 1.00 23.30 H new ATOM 0 HE1 PHE A 9 3.469 1.472 -12.543 1.00 4.01 H new ATOM 0 HE2 PHE A 9 3.247 -2.784 -12.587 1.00 73.22 H new ATOM 0 HZ PHE A 9 2.663 -0.609 -13.582 1.00 73.34 H new ATOM 162 N GLU A 10 7.854 0.643 -7.058 1.00 23.22 N ATOM 163 CA GLU A 10 8.701 0.460 -5.885 1.00 1.01 C ATOM 164 C GLU A 10 7.881 0.553 -4.602 1.00 33.14 C ATOM 165 O GLU A 10 8.401 0.903 -3.542 1.00 65.34 O ATOM 166 CB GLU A 10 9.817 1.506 -5.866 1.00 45.33 C ATOM 167 CG GLU A 10 11.093 1.024 -5.197 1.00 21.53 C ATOM 168 CD GLU A 10 11.931 0.143 -6.103 1.00 75.34 C ATOM 169 OE1 GLU A 10 12.304 0.606 -7.201 1.00 64.42 O ATOM 170 OE2 GLU A 10 12.212 -1.010 -5.714 1.00 62.23 O ATOM 0 H GLU A 10 7.270 1.479 -7.031 1.00 23.22 H new ATOM 0 HA GLU A 10 9.145 -0.534 -5.941 1.00 1.01 H new ATOM 0 HB2 GLU A 10 10.043 1.802 -6.890 1.00 45.33 H new ATOM 0 HB3 GLU A 10 9.460 2.396 -5.349 1.00 45.33 H new ATOM 0 HG2 GLU A 10 11.684 1.886 -4.887 1.00 21.53 H new ATOM 0 HG3 GLU A 10 10.838 0.471 -4.293 1.00 21.53 H new ATOM 177 N VAL A 11 6.593 0.238 -4.705 1.00 65.40 N ATOM 178 CA VAL A 11 5.700 0.285 -3.554 1.00 30.52 C ATOM 179 C VAL A 11 6.176 -0.653 -2.450 1.00 72.52 C ATOM 180 O VAL A 11 6.008 -0.468 -1.274 1.00 1.34 O ATOM 181 CB VAL A 11 4.259 -0.092 -3.946 1.00 52.41 C ATOM 182 CG1 VAL A 11 3.609 1.034 -4.737 1.00 24.03 C ATOM 183 CG2 VAL A 11 4.245 -1.389 -4.740 1.00 73.02 C ATOM 0 H VAL A 11 6.145 -0.052 -5.574 1.00 65.40 H new ATOM 0 HA VAL A 11 5.712 1.311 -3.186 1.00 30.52 H new ATOM 0 HB VAL A 11 3.681 -0.245 -3.035 1.00 52.41 H new ATOM 0 HG11 VAL A 11 2.591 0.750 -5.005 1.00 24.03 H new ATOM 0 HG12 VAL A 11 3.585 1.939 -4.129 1.00 24.03 H new ATOM 0 HG13 VAL A 11 4.184 1.221 -5.644 1.00 24.03 H new ATOM 0 HG21 VAL A 11 3.219 -1.640 -5.009 1.00 73.02 H new ATOM 0 HG22 VAL A 11 4.838 -1.267 -5.647 1.00 73.02 H new ATOM 0 HG23 VAL A 11 4.668 -2.191 -4.135 1.00 73.02 H new HETATM 193 N 28J A 12 6.835 -1.773 -2.856 1.00 52.53 N HETATM 194 CA 28J A 12 7.267 -2.839 -1.944 1.00 73.11 C HETATM 195 CB 28J A 12 7.860 -4.031 -2.731 1.00 2.14 C HETATM 196 CG2 28J A 12 6.767 -4.766 -3.525 1.00 14.21 C HETATM 197 CG1 28J A 12 9.014 -3.559 -3.640 1.00 24.20 C HETATM 198 CD1 28J A 12 9.788 -4.703 -4.310 1.00 13.11 C HETATM 199 C 28J A 12 6.146 -3.251 -0.989 1.00 71.34 C HETATM 200 O 28J A 12 6.380 -3.635 0.156 1.00 33.12 O ATOM 212 N ALA A 13 4.916 -3.162 -1.486 1.00 3.03 N ATOM 213 CA ALA A 13 3.745 -3.520 -0.695 1.00 24.11 C ATOM 214 C ALA A 13 3.705 -2.735 0.612 1.00 75.22 C ATOM 215 O ALA A 13 2.957 -3.077 1.529 1.00 53.30 O ATOM 216 CB ALA A 13 3.735 -5.016 -0.415 1.00 53.42 C ATOM 0 H ALA A 13 4.705 -2.845 -2.432 1.00 3.03 H new ATOM 0 HA ALA A 13 2.856 -3.263 -1.270 1.00 24.11 H new ATOM 0 HB1 ALA A 13 2.855 -5.270 0.176 1.00 53.42 H new ATOM 0 HB2 ALA A 13 3.708 -5.562 -1.358 1.00 53.42 H new ATOM 0 HB3 ALA A 13 4.634 -5.289 0.137 1.00 53.42 H new TER 222 ALA A 13