USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (77 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 4 DSN H2 : A 4 DSN N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 4 DSN H : A 4 DSN N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 DSN C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 DSN C :(H bumps) USER MOD NoAdj-H: A 7 DAB H2 : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 DSN OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.529 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 4.105 2.675 -5.464 1.00 31.24 N HETATM 2 CA 4N3 A 1 4.283 3.534 -4.299 1.00 65.43 C HETATM 3 CB 4N3 A 1 2.941 4.118 -3.822 1.00 2.23 C HETATM 4 CG1 4N3 A 1 3.173 5.333 -2.935 1.00 62.11 C HETATM 5 CG2 4N3 A 1 2.129 3.061 -3.089 1.00 23.40 C HETATM 6 C 4N3 A 1 5.245 4.677 -4.601 1.00 33.33 C HETATM 7 O 4N3 A 1 5.301 5.282 -5.641 1.00 1.22 O HETATM 8 CO1 4N3 A 1 4.806 1.556 -5.620 1.00 75.11 C HETATM 9 O2 4N3 A 1 5.851 1.506 -6.269 1.00 35.11 O HETATM 10 CD 4N3 A 1 4.243 0.295 -4.938 1.00 20.05 C HETATM 11 CE 4N3 A 1 4.866 0.148 -3.537 1.00 13.14 C HETATM 12 CF 4N3 A 1 6.401 0.110 -3.658 1.00 51.32 C HETATM 13 CH 4N3 A 1 7.012 -0.294 -2.304 1.00 0.11 C HETATM 14 CI 4N3 A 1 7.016 -1.829 -2.180 1.00 24.32 C HETATM 15 CJ 4N3 A 1 8.231 -2.400 -2.935 1.00 21.11 C HETATM 16 CK 4N3 A 1 8.376 -3.900 -2.615 1.00 50.24 C HETATM 41 N 4FO A 2 6.098 5.024 -3.598 1.00 61.01 N HETATM 42 CA 4FO A 2 7.023 6.166 -3.658 1.00 70.23 C HETATM 43 C 4FO A 2 7.045 6.924 -2.336 1.00 64.21 C HETATM 44 O 4FO A 2 6.719 8.109 -2.301 1.00 51.43 O HETATM 45 CB 4FO A 2 8.452 5.697 -4.037 1.00 2.44 C HETATM 46 CG 4FO A 2 9.027 4.441 -3.334 1.00 73.34 C HETATM 47 NZ 4FO A 2 10.157 3.795 -4.114 1.00 53.14 N ATOM 57 N GLY A 3 7.436 6.249 -1.259 1.00 2.20 N ATOM 58 CA GLY A 3 7.497 6.895 0.039 1.00 2.21 C ATOM 59 C GLY A 3 8.335 6.118 1.035 1.00 71.42 C ATOM 60 O GLY A 3 9.055 6.704 1.843 1.00 51.44 O ATOM 0 H GLY A 3 7.711 5.267 -1.262 1.00 2.20 H new ATOM 0 HA2 GLY A 3 7.911 7.897 -0.076 1.00 2.21 H new ATOM 0 HA3 GLY A 3 6.487 7.011 0.431 1.00 2.21 H new HETATM 64 N DSN A 4 8.240 4.793 0.979 1.00 60.02 N HETATM 65 CA DSN A 4 8.997 3.934 1.882 1.00 72.55 C HETATM 66 C DSN A 4 8.144 3.514 3.075 1.00 74.34 C HETATM 67 O DSN A 4 8.650 2.953 4.046 1.00 34.44 O HETATM 68 CB DSN A 4 9.499 2.694 1.138 1.00 4.33 C HETATM 69 OG DSN A 4 8.516 2.202 0.244 1.00 4.40 O HETATM 0 HG DSN A 4 8.862 1.411 -0.220 1.00 4.40 H new HETATM 0 HB3 DSN A 4 10.406 2.940 0.586 1.00 4.33 H new HETATM 0 HB2 DSN A 4 9.763 1.918 1.856 1.00 4.33 H new HETATM 0 HA DSN A 4 9.853 4.500 2.251 1.00 72.55 H new HETATM 75 N DTR A 5 6.847 3.790 2.993 1.00 62.24 N HETATM 76 CA DTR A 5 5.922 3.441 4.065 1.00 4.03 C HETATM 77 CB DTR A 5 4.759 2.615 3.515 1.00 60.42 C HETATM 78 CG DTR A 5 3.553 3.438 3.178 1.00 73.20 C HETATM 79 CD1 DTR A 5 3.503 4.512 2.336 1.00 15.12 C HETATM 80 NE1 DTR A 5 2.221 5.005 2.279 1.00 3.32 N HETATM 81 CE2 DTR A 5 1.417 4.250 3.092 1.00 44.42 C HETATM 82 CZ2 DTR A 5 0.056 4.360 3.362 1.00 1.24 C HETATM 83 CH2 DTR A 5 -0.494 3.455 4.229 1.00 71.13 C HETATM 84 CZ3 DTR A 5 0.283 2.451 4.823 1.00 54.23 C HETATM 85 CE3 DTR A 5 1.634 2.341 4.555 1.00 11.24 C HETATM 86 CD2 DTR A 5 2.223 3.252 3.674 1.00 14.13 C HETATM 87 C DTR A 5 5.391 4.693 4.755 1.00 64.03 C HETATM 88 O DTR A 5 5.730 5.813 4.374 1.00 5.41 O HETATM 0 HZ3 DTR A 5 -0.187 1.745 5.508 1.00 54.23 H new HETATM 0 HZ2 DTR A 5 -0.550 5.139 2.900 1.00 1.24 H new HETATM 0 HH2 DTR A 5 -1.557 3.516 4.462 1.00 71.13 H new HETATM 0 HE3 DTR A 5 2.230 1.557 5.023 1.00 11.24 H new HETATM 0 HE1 DTR A 5 1.917 5.804 1.722 1.00 3.32 H new HETATM 0 HD1 DTR A 5 4.354 4.918 1.790 1.00 15.12 H new HETATM 0 HB3 DTR A 5 5.090 2.085 2.622 1.00 60.42 H new HETATM 0 HB2 DTR A 5 4.480 1.859 4.249 1.00 60.42 H new HETATM 0 HA DTR A 5 6.465 2.846 4.800 1.00 4.03 H new ATOM 99 N SER A 6 4.557 4.495 5.770 1.00 1.34 N ATOM 100 CA SER A 6 3.976 5.610 6.510 1.00 22.54 C ATOM 101 C SER A 6 4.799 5.922 7.757 1.00 60.14 C ATOM 102 O SER A 6 4.904 5.205 8.719 1.00 4.02 O ATOM 103 CB SER A 6 2.533 5.290 6.905 1.00 21.01 C ATOM 104 OG SER A 6 1.676 5.328 5.777 1.00 34.25 O ATOM 0 H SER A 6 4.268 3.574 6.099 1.00 1.34 H new ATOM 0 HA SER A 6 3.983 6.487 5.862 1.00 22.54 H new ATOM 0 HB2 SER A 6 2.489 4.303 7.366 1.00 21.01 H new ATOM 0 HB3 SER A 6 2.189 6.006 7.651 1.00 21.01 H new ATOM 0 HG SER A 6 0.760 5.118 6.055 1.00 34.25 H new HETATM 110 N DAB A 7 5.458 7.113 7.757 1.00 45.21 N HETATM 111 CA DAB A 7 6.215 7.639 8.903 1.00 14.24 C HETATM 112 C DAB A 7 5.917 9.117 9.125 1.00 11.51 C HETATM 113 O DAB A 7 6.604 9.859 9.781 1.00 53.01 O HETATM 114 CB DAB A 7 7.737 7.418 8.707 1.00 40.31 C HETATM 115 CG DAB A 7 8.231 6.007 8.301 1.00 64.33 C HETATM 116 ND DAB A 7 9.668 6.004 7.812 1.00 72.32 N HETATM 0 HG3 DAB A 7 8.142 5.336 9.155 1.00 64.33 H new HETATM 0 HG2 DAB A 7 7.585 5.613 7.517 1.00 64.33 H new HETATM 0 HD2 DAB A 7 10.104 5.131 7.516 1.00 72.32 H new HETATM 0 HD1 DAB A 7 10.197 6.875 7.779 1.00 72.32 H new HETATM 0 HB3 DAB A 7 8.079 8.121 7.947 1.00 40.31 H new HETATM 0 HB2 DAB A 7 8.234 7.688 9.639 1.00 40.31 H new HETATM 0 HA DAB A 7 5.898 7.091 9.790 1.00 14.24 H new HETATM 0 H DAB A 7 4.835 7.727 7.232 1.00 45.21 H new HETATM 126 N 4FO A 8 4.802 9.621 8.527 1.00 11.04 N HETATM 127 CA 4FO A 8 4.428 11.043 8.540 1.00 42.42 C HETATM 128 C 4FO A 8 5.512 11.901 7.897 1.00 22.21 C HETATM 129 O 4FO A 8 6.264 12.573 8.603 1.00 1.20 O HETATM 130 CB 4FO A 8 3.071 11.262 7.823 1.00 54.23 C HETATM 131 CG 4FO A 8 1.804 10.603 8.425 1.00 74.35 C HETATM 132 NZ 4FO A 8 1.729 10.739 9.934 1.00 62.22 N ATOM 142 N PHE A 9 5.587 11.886 6.570 1.00 21.14 N ATOM 143 CA PHE A 9 6.580 12.676 5.852 1.00 61.12 C ATOM 144 C PHE A 9 5.915 13.558 4.799 1.00 63.54 C ATOM 145 O PHE A 9 6.320 14.700 4.586 1.00 65.35 O ATOM 146 CB PHE A 9 7.610 11.759 5.189 1.00 22.12 C ATOM 147 CG PHE A 9 7.017 10.832 4.167 1.00 65.31 C ATOM 148 CD1 PHE A 9 6.291 9.719 4.560 1.00 42.12 C ATOM 149 CD2 PHE A 9 7.187 11.073 2.813 1.00 62.50 C ATOM 150 CE1 PHE A 9 5.744 8.864 3.622 1.00 41.04 C ATOM 151 CE2 PHE A 9 6.642 10.221 1.870 1.00 1.34 C ATOM 152 CZ PHE A 9 5.921 9.115 2.275 1.00 12.11 C ATOM 0 H PHE A 9 4.972 11.336 5.971 1.00 21.14 H new ATOM 0 HA PHE A 9 7.086 13.319 6.572 1.00 61.12 H new ATOM 0 HB2 PHE A 9 8.376 12.371 4.712 1.00 22.12 H new ATOM 0 HB3 PHE A 9 8.107 11.168 5.958 1.00 22.12 H new ATOM 0 HD1 PHE A 9 6.151 9.517 5.612 1.00 42.12 H new ATOM 0 HD2 PHE A 9 7.751 11.936 2.491 1.00 62.50 H new ATOM 0 HE1 PHE A 9 5.179 8.001 3.942 1.00 41.04 H new ATOM 0 HE2 PHE A 9 6.780 10.420 0.818 1.00 1.34 H new ATOM 0 HZ PHE A 9 5.496 8.447 1.540 1.00 12.11 H new ATOM 162 N GLU A 10 4.893 13.017 4.143 1.00 13.31 N ATOM 163 CA GLU A 10 4.173 13.754 3.111 1.00 13.32 C ATOM 164 C GLU A 10 2.675 13.475 3.188 1.00 74.41 C ATOM 165 O GLU A 10 1.874 14.380 3.422 1.00 72.05 O ATOM 166 CB GLU A 10 4.702 13.382 1.724 1.00 12.25 C ATOM 167 CG GLU A 10 5.928 14.177 1.308 1.00 62.44 C ATOM 168 CD GLU A 10 6.113 14.217 -0.197 1.00 3.22 C ATOM 169 OE1 GLU A 10 5.102 14.114 -0.923 1.00 5.24 O ATOM 170 OE2 GLU A 10 7.270 14.352 -0.648 1.00 50.51 O ATOM 0 H GLU A 10 4.545 12.072 4.308 1.00 13.31 H new ATOM 0 HA GLU A 10 4.336 14.818 3.280 1.00 13.32 H new ATOM 0 HB2 GLU A 10 4.946 12.320 1.710 1.00 12.25 H new ATOM 0 HB3 GLU A 10 3.912 13.537 0.989 1.00 12.25 H new ATOM 0 HG2 GLU A 10 5.842 15.195 1.687 1.00 62.44 H new ATOM 0 HG3 GLU A 10 6.814 13.739 1.768 1.00 62.44 H new ATOM 177 N VAL A 11 2.303 12.214 2.989 1.00 71.04 N ATOM 178 CA VAL A 11 0.902 11.814 3.035 1.00 33.45 C ATOM 179 C VAL A 11 0.318 12.017 4.429 1.00 24.43 C ATOM 180 O VAL A 11 0.949 11.953 5.452 1.00 51.13 O ATOM 181 CB VAL A 11 0.725 10.339 2.627 1.00 64.01 C ATOM 182 CG1 VAL A 11 1.336 9.418 3.673 1.00 52.43 C ATOM 183 CG2 VAL A 11 -0.746 10.017 2.415 1.00 13.55 C ATOM 0 H VAL A 11 2.953 11.452 2.794 1.00 71.04 H new ATOM 0 HA VAL A 11 0.369 12.446 2.325 1.00 33.45 H new ATOM 0 HB VAL A 11 1.248 10.176 1.685 1.00 64.01 H new ATOM 0 HG11 VAL A 11 1.201 8.380 3.367 1.00 52.43 H new ATOM 0 HG12 VAL A 11 2.400 9.633 3.770 1.00 52.43 H new ATOM 0 HG13 VAL A 11 0.845 9.580 4.632 1.00 52.43 H new ATOM 0 HG21 VAL A 11 -0.852 8.971 2.127 1.00 13.55 H new ATOM 0 HG22 VAL A 11 -1.295 10.196 3.340 1.00 13.55 H new ATOM 0 HG23 VAL A 11 -1.148 10.653 1.626 1.00 13.55 H new HETATM 193 N 28J A 12 -1.014 12.287 4.489 1.00 42.22 N HETATM 194 CA 28J A 12 -1.722 12.619 5.732 1.00 74.05 C HETATM 195 CB 28J A 12 -2.414 11.369 6.323 1.00 73.24 C HETATM 196 CG2 28J A 12 -3.732 11.070 5.588 1.00 73.45 C HETATM 197 CG1 28J A 12 -1.456 10.159 6.303 1.00 13.13 C HETATM 198 CD1 28J A 12 -1.917 8.985 7.177 1.00 22.04 C HETATM 199 C 28J A 12 -2.679 13.796 5.537 1.00 4.11 C HETATM 200 O 28J A 12 -2.654 14.489 4.520 1.00 1.05 O ATOM 212 N ALA A 13 -3.528 14.008 6.537 1.00 40.30 N ATOM 213 CA ALA A 13 -4.500 15.094 6.496 1.00 32.51 C ATOM 214 C ALA A 13 -4.402 15.966 7.743 1.00 21.20 C ATOM 215 O ALA A 13 -3.490 15.769 8.545 1.00 42.14 O ATOM 216 CB ALA A 13 -5.908 14.536 6.350 1.00 71.44 C ATOM 0 H ALA A 13 -3.563 13.442 7.385 1.00 40.30 H new ATOM 0 HA ALA A 13 -4.276 15.717 5.630 1.00 32.51 H new ATOM 0 HB1 ALA A 13 -6.624 15.358 6.321 1.00 71.44 H new ATOM 0 HB2 ALA A 13 -5.978 13.961 5.427 1.00 71.44 H new ATOM 0 HB3 ALA A 13 -6.133 13.889 7.198 1.00 71.44 H new TER 222 ALA A 13