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 -160:sc= -0.524 USER MOD Single : A 6 SER OG : rot 58:sc= 0.00736 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.314 2.209 0.746 1.00 42.14 N HETATM 2 CA 4N3 A 1 4.692 1.743 0.645 1.00 73.02 C HETATM 3 CB 4N3 A 1 5.247 1.330 2.021 1.00 72.35 C HETATM 4 CG1 4N3 A 1 6.604 0.659 1.869 1.00 30.30 C HETATM 5 CG2 4N3 A 1 4.267 0.413 2.737 1.00 31.05 C HETATM 6 C 4N3 A 1 5.593 2.816 0.047 1.00 63.35 C HETATM 7 O 4N3 A 1 6.600 3.241 0.554 1.00 15.45 O HETATM 8 CO1 4N3 A 1 2.284 1.389 0.564 1.00 22.51 C HETATM 9 O2 4N3 A 1 1.404 1.223 1.408 1.00 32.33 O HETATM 10 CD 4N3 A 1 2.236 0.638 -0.780 1.00 31.52 C HETATM 11 CE 4N3 A 1 0.852 0.832 -1.428 1.00 4.33 C HETATM 12 CF 4N3 A 1 0.708 2.291 -1.903 1.00 24.41 C HETATM 13 CH 4N3 A 1 -0.726 2.524 -2.412 1.00 61.23 C HETATM 14 CI 4N3 A 1 -0.921 4.018 -2.733 1.00 63.34 C HETATM 15 CJ 4N3 A 1 -2.214 4.201 -3.549 1.00 40.22 C HETATM 16 CK 4N3 A 1 -2.721 5.647 -3.390 1.00 63.11 C HETATM 41 N 4FO A 2 5.211 3.318 -1.160 1.00 73.51 N HETATM 42 CA 4FO A 2 6.002 4.278 -1.944 1.00 73.34 C HETATM 43 C 4FO A 2 5.315 4.605 -3.265 1.00 71.21 C HETATM 44 O 4FO A 2 4.088 4.569 -3.346 1.00 32.23 O HETATM 45 CB 4FO A 2 6.256 5.574 -1.132 1.00 44.34 C HETATM 46 CG 4FO A 2 6.514 6.892 -1.907 1.00 62.54 C HETATM 47 NZ 4FO A 2 7.012 8.013 -1.014 1.00 60.44 N ATOM 57 N GLY A 3 6.099 4.912 -4.294 1.00 54.24 N ATOM 58 CA GLY A 3 5.530 5.227 -5.592 1.00 12.22 C ATOM 59 C GLY A 3 6.437 6.113 -6.423 1.00 31.40 C ATOM 60 O GLY A 3 6.799 7.211 -6.002 1.00 2.11 O ATOM 0 H GLY A 3 7.117 4.948 -4.252 1.00 54.24 H new ATOM 0 HA2 GLY A 3 5.335 4.302 -6.134 1.00 12.22 H new ATOM 0 HA3 GLY A 3 4.570 5.724 -5.453 1.00 12.22 H new ATOM 64 N SER A 4 6.806 5.634 -7.607 1.00 22.44 N ATOM 65 CA SER A 4 7.681 6.387 -8.497 1.00 5.01 C ATOM 66 C SER A 4 6.967 6.726 -9.802 1.00 3.34 C ATOM 67 O SER A 4 5.788 6.418 -9.975 1.00 22.13 O ATOM 68 CB SER A 4 8.954 5.590 -8.791 1.00 34.40 C ATOM 69 OG SER A 4 10.093 6.227 -8.240 1.00 64.44 O ATOM 0 H SER A 4 6.512 4.728 -7.972 1.00 22.44 H new ATOM 0 HA SER A 4 7.951 7.318 -7.998 1.00 5.01 H new ATOM 0 HB2 SER A 4 8.861 4.585 -8.379 1.00 34.40 H new ATOM 0 HB3 SER A 4 9.079 5.483 -9.868 1.00 34.40 H new ATOM 0 HG SER A 4 10.900 5.900 -8.689 1.00 64.44 H new ATOM 75 N TRP A 5 7.690 7.363 -10.716 1.00 22.12 N ATOM 76 CA TRP A 5 7.127 7.745 -12.006 1.00 35.23 C ATOM 77 C TRP A 5 7.318 6.635 -13.034 1.00 1.15 C ATOM 78 O TRP A 5 6.364 5.955 -13.411 1.00 63.13 O ATOM 79 CB TRP A 5 7.774 9.037 -12.506 1.00 13.33 C ATOM 80 CG TRP A 5 7.548 9.289 -13.966 1.00 34.42 C ATOM 81 CD1 TRP A 5 6.357 9.233 -14.632 1.00 71.23 C ATOM 82 CD2 TRP A 5 8.539 9.633 -14.940 1.00 10.34 C ATOM 83 NE1 TRP A 5 6.548 9.522 -15.962 1.00 24.01 N ATOM 84 CE2 TRP A 5 7.878 9.772 -16.176 1.00 0.12 C ATOM 85 CE3 TRP A 5 9.920 9.840 -14.887 1.00 50.14 C ATOM 86 CZ2 TRP A 5 8.553 10.107 -17.347 1.00 32.22 C ATOM 87 CZ3 TRP A 5 10.588 10.172 -16.051 1.00 22.14 C ATOM 88 CH2 TRP A 5 9.905 10.303 -17.267 1.00 14.44 C ATOM 0 H TRP A 5 8.667 7.626 -10.588 1.00 22.12 H new ATOM 0 HA TRP A 5 6.058 7.911 -11.873 1.00 35.23 H new ATOM 0 HB2 TRP A 5 7.379 9.877 -11.934 1.00 13.33 H new ATOM 0 HB3 TRP A 5 8.846 8.996 -12.314 1.00 13.33 H new ATOM 0 HD1 TRP A 5 5.405 8.996 -14.180 1.00 71.23 H new ATOM 0 HE1 TRP A 5 5.818 9.546 -16.674 1.00 24.01 H new ATOM 0 HE3 TRP A 5 10.455 9.742 -13.954 1.00 50.14 H new ATOM 0 HZ2 TRP A 5 8.028 10.209 -18.285 1.00 32.22 H new ATOM 0 HZ3 TRP A 5 11.656 10.333 -16.022 1.00 22.14 H new ATOM 0 HH2 TRP A 5 10.456 10.564 -18.159 1.00 14.44 H new ATOM 99 N SER A 6 8.557 6.457 -13.482 1.00 54.33 N ATOM 100 CA SER A 6 8.872 5.432 -14.470 1.00 31.43 C ATOM 101 C SER A 6 8.380 4.063 -14.008 1.00 1.33 C ATOM 102 O SER A 6 7.948 3.812 -12.911 1.00 40.44 O ATOM 103 CB SER A 6 10.380 5.385 -14.724 1.00 52.00 C ATOM 104 OG SER A 6 10.765 6.351 -15.686 1.00 52.44 O ATOM 0 H SER A 6 9.358 7.009 -13.177 1.00 54.33 H new ATOM 0 HA SER A 6 8.362 5.688 -15.399 1.00 31.43 H new ATOM 0 HB2 SER A 6 10.915 5.563 -13.791 1.00 52.00 H new ATOM 0 HB3 SER A 6 10.663 4.391 -15.069 1.00 52.00 H new ATOM 0 HG SER A 6 10.494 7.242 -15.381 1.00 52.44 H new HETATM 110 N DAB A 7 8.445 3.061 -14.927 1.00 72.11 N HETATM 111 CA DAB A 7 8.118 1.656 -14.642 1.00 23.41 C HETATM 112 C DAB A 7 8.932 1.131 -13.465 1.00 1.55 C HETATM 113 O DAB A 7 9.610 1.821 -12.746 1.00 23.54 O HETATM 114 CB DAB A 7 8.350 0.771 -15.895 1.00 1.41 C HETATM 115 CG DAB A 7 9.792 0.295 -16.205 1.00 71.21 C HETATM 116 ND DAB A 7 9.872 -0.566 -17.452 1.00 43.42 N HETATM 0 HG3 DAB A 7 10.438 1.164 -16.327 1.00 71.21 H new HETATM 0 HG2 DAB A 7 10.174 -0.269 -15.354 1.00 71.21 H new HETATM 0 HD2 DAB A 7 10.771 -0.939 -17.757 1.00 43.42 H new HETATM 0 HD1 DAB A 7 9.027 -0.772 -17.985 1.00 43.42 H new HETATM 0 HB3 DAB A 7 7.722 -0.115 -15.797 1.00 1.41 H new HETATM 0 HB2 DAB A 7 7.989 1.323 -16.763 1.00 1.41 H new HETATM 0 HA DAB A 7 7.062 1.609 -14.375 1.00 23.41 H new HETATM 126 N 4FO A 8 8.870 -0.206 -13.215 1.00 43.25 N HETATM 127 CA 4FO A 8 9.496 -0.861 -12.057 1.00 2.42 C HETATM 128 C 4FO A 8 8.658 -0.667 -10.799 1.00 31.24 C HETATM 129 O 4FO A 8 7.653 0.044 -10.832 1.00 21.52 O HETATM 130 CB 4FO A 8 9.718 -2.371 -12.331 1.00 51.23 C HETATM 131 CG 4FO A 8 10.746 -2.780 -13.417 1.00 35.30 C HETATM 132 NZ 4FO A 8 11.302 -4.176 -13.205 1.00 1.34 N ATOM 142 N PHE A 9 9.070 -1.285 -9.697 1.00 24.32 N ATOM 143 CA PHE A 9 8.349 -1.162 -8.435 1.00 42.34 C ATOM 144 C PHE A 9 9.179 -0.399 -7.407 1.00 0.20 C ATOM 145 O PHE A 9 10.358 -0.689 -7.207 1.00 71.24 O ATOM 146 CB PHE A 9 7.989 -2.546 -7.892 1.00 2.24 C ATOM 147 CG PHE A 9 7.444 -3.477 -8.936 1.00 64.34 C ATOM 148 CD1 PHE A 9 6.522 -3.030 -9.869 1.00 22.21 C ATOM 149 CD2 PHE A 9 7.855 -4.800 -8.986 1.00 53.33 C ATOM 150 CE1 PHE A 9 6.019 -3.885 -10.831 1.00 32.53 C ATOM 151 CE2 PHE A 9 7.355 -5.660 -9.946 1.00 40.42 C ATOM 152 CZ PHE A 9 6.437 -5.201 -10.870 1.00 74.42 C ATOM 0 H PHE A 9 9.900 -1.876 -9.652 1.00 24.32 H new ATOM 0 HA PHE A 9 7.432 -0.603 -8.622 1.00 42.34 H new ATOM 0 HB2 PHE A 9 8.876 -2.994 -7.445 1.00 2.24 H new ATOM 0 HB3 PHE A 9 7.253 -2.435 -7.096 1.00 2.24 H new ATOM 0 HD1 PHE A 9 6.193 -2.002 -9.844 1.00 22.21 H new ATOM 0 HD2 PHE A 9 8.574 -5.163 -8.267 1.00 53.33 H new ATOM 0 HE1 PHE A 9 5.300 -3.525 -11.552 1.00 32.53 H new ATOM 0 HE2 PHE A 9 7.682 -6.689 -9.973 1.00 40.42 H new ATOM 0 HZ PHE A 9 6.046 -5.870 -11.622 1.00 74.42 H new ATOM 162 N GLU A 10 8.554 0.579 -6.758 1.00 74.51 N ATOM 163 CA GLU A 10 9.235 1.384 -5.751 1.00 53.14 C ATOM 164 C GLU A 10 8.559 1.240 -4.391 1.00 24.43 C ATOM 165 O GLU A 10 9.212 1.315 -3.350 1.00 4.12 O ATOM 166 CB GLU A 10 9.253 2.856 -6.170 1.00 73.34 C ATOM 167 CG GLU A 10 10.629 3.357 -6.575 1.00 30.33 C ATOM 168 CD GLU A 10 11.461 3.799 -5.387 1.00 21.34 C ATOM 169 OE1 GLU A 10 11.341 3.174 -4.312 1.00 51.21 O ATOM 170 OE2 GLU A 10 12.233 4.770 -5.532 1.00 60.32 O ATOM 0 H GLU A 10 7.578 0.832 -6.912 1.00 74.51 H new ATOM 0 HA GLU A 10 10.261 1.024 -5.668 1.00 53.14 H new ATOM 0 HB2 GLU A 10 8.565 2.996 -7.004 1.00 73.34 H new ATOM 0 HB3 GLU A 10 8.882 3.464 -5.345 1.00 73.34 H new ATOM 0 HG2 GLU A 10 11.156 2.567 -7.110 1.00 30.33 H new ATOM 0 HG3 GLU A 10 10.519 4.192 -7.267 1.00 30.33 H new ATOM 177 N VAL A 11 7.247 1.032 -4.407 1.00 75.23 N ATOM 178 CA VAL A 11 6.482 0.876 -3.176 1.00 15.11 C ATOM 179 C VAL A 11 7.106 -0.180 -2.271 1.00 12.01 C ATOM 180 O VAL A 11 7.100 -0.142 -1.069 1.00 3.15 O ATOM 181 CB VAL A 11 5.020 0.487 -3.468 1.00 62.03 C ATOM 182 CG1 VAL A 11 4.245 1.683 -3.999 1.00 50.13 C ATOM 183 CG2 VAL A 11 4.965 -0.673 -4.450 1.00 73.44 C ATOM 0 H VAL A 11 6.691 0.968 -5.260 1.00 75.23 H new ATOM 0 HA VAL A 11 6.499 1.841 -2.669 1.00 15.11 H new ATOM 0 HB VAL A 11 4.554 0.167 -2.536 1.00 62.03 H new ATOM 0 HG11 VAL A 11 3.215 1.389 -4.199 1.00 50.13 H new ATOM 0 HG12 VAL A 11 4.257 2.482 -3.258 1.00 50.13 H new ATOM 0 HG13 VAL A 11 4.707 2.036 -4.921 1.00 50.13 H new ATOM 0 HG21 VAL A 11 3.925 -0.935 -4.645 1.00 73.44 H new ATOM 0 HG22 VAL A 11 5.448 -0.383 -5.383 1.00 73.44 H new ATOM 0 HG23 VAL A 11 5.483 -1.533 -4.026 1.00 73.44 H new HETATM 193 N 28J A 12 7.705 -1.229 -2.897 1.00 44.32 N HETATM 194 CA 28J A 12 8.260 -2.390 -2.190 1.00 63.02 C HETATM 195 CB 28J A 12 8.786 -3.445 -3.191 1.00 22.33 C HETATM 196 CG2 28J A 12 7.630 -4.068 -3.993 1.00 5.21 C HETATM 197 CG1 28J A 12 9.861 -2.831 -4.112 1.00 3.54 C HETATM 198 CD1 28J A 12 11.200 -2.559 -3.412 1.00 51.33 C HETATM 199 C 28J A 12 7.264 -2.965 -1.183 1.00 55.04 C HETATM 200 O 28J A 12 7.635 -3.542 -0.162 1.00 61.21 O ATOM 212 N ALA A 13 5.982 -2.793 -1.492 1.00 63.20 N ATOM 213 CA ALA A 13 4.916 -3.286 -0.629 1.00 70.43 C ATOM 214 C ALA A 13 5.111 -2.816 0.808 1.00 22.42 C ATOM 215 O ALA A 13 4.816 -3.546 1.755 1.00 33.14 O ATOM 216 CB ALA A 13 4.852 -4.806 -0.686 1.00 15.52 C ATOM 0 H ALA A 13 5.657 -2.316 -2.333 1.00 63.20 H new ATOM 0 HA ALA A 13 3.972 -2.879 -0.991 1.00 70.43 H new ATOM 0 HB1 ALA A 13 4.052 -5.161 -0.037 1.00 15.52 H new ATOM 0 HB2 ALA A 13 4.657 -5.124 -1.710 1.00 15.52 H new ATOM 0 HB3 ALA A 13 5.802 -5.223 -0.352 1.00 15.52 H new TER 222 ALA A 13