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 -60:sc= 0.642 USER MOD Single : A 6 SER OG : rot -6:sc= 0.705! USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.144 1.809 -3.507 1.00 21.22 N HETATM 2 CA 4N3 A 1 2.289 2.647 -2.323 1.00 43.42 C HETATM 3 CB 4N3 A 1 0.919 3.072 -1.764 1.00 74.31 C HETATM 4 CG1 4N3 A 1 0.119 3.819 -2.821 1.00 73.43 C HETATM 5 CG2 4N3 A 1 1.092 3.923 -0.515 1.00 44.02 C HETATM 6 C 4N3 A 1 3.109 3.895 -2.630 1.00 21.44 C HETATM 7 O 4N3 A 1 2.880 4.677 -3.517 1.00 2.02 O HETATM 8 CO1 4N3 A 1 1.318 0.768 -3.528 1.00 32.31 C HETATM 9 O2 4N3 A 1 0.356 0.692 -4.292 1.00 55.50 O HETATM 10 CD 4N3 A 1 1.623 -0.369 -2.534 1.00 42.23 C HETATM 11 CE 4N3 A 1 2.887 -1.123 -2.989 1.00 11.44 C HETATM 12 CF 4N3 A 1 2.487 -2.278 -3.925 1.00 72.42 C HETATM 13 CH 4N3 A 1 2.442 -1.769 -5.378 1.00 4.55 C HETATM 14 CI 4N3 A 1 3.874 -1.701 -5.943 1.00 12.15 C HETATM 15 CJ 4N3 A 1 3.813 -1.563 -7.475 1.00 72.41 C HETATM 16 CK 4N3 A 1 3.524 -0.097 -7.848 1.00 24.10 C HETATM 41 N 4FO A 2 4.181 4.122 -1.821 1.00 41.34 N HETATM 42 CA 4FO A 2 5.028 5.323 -1.890 1.00 34.11 C HETATM 43 C 4FO A 2 5.383 5.824 -0.495 1.00 32.21 C HETATM 44 O 4FO A 2 5.317 7.025 -0.237 1.00 73.03 O HETATM 45 CB 4FO A 2 6.316 5.043 -2.707 1.00 75.33 C HETATM 46 CG 4FO A 2 7.429 4.183 -2.057 1.00 44.03 C HETATM 47 NZ 4FO A 2 8.611 3.953 -2.981 1.00 54.05 N ATOM 57 N GLY A 3 5.766 4.913 0.395 1.00 15.23 N ATOM 58 CA GLY A 3 6.132 5.303 1.744 1.00 33.34 C ATOM 59 C GLY A 3 7.471 4.733 2.169 1.00 12.20 C ATOM 60 O GLY A 3 8.509 5.369 1.987 1.00 62.32 O ATOM 0 H GLY A 3 5.829 3.913 0.206 1.00 15.23 H new ATOM 0 HA2 GLY A 3 6.167 6.391 1.808 1.00 33.34 H new ATOM 0 HA3 GLY A 3 5.361 4.968 2.438 1.00 33.34 H new HETATM 64 N DSN A 4 7.448 3.532 2.738 1.00 13.45 N HETATM 65 CA DSN A 4 8.670 2.876 3.189 1.00 53.33 C HETATM 66 C DSN A 4 8.864 3.062 4.690 1.00 23.15 C HETATM 67 O DSN A 4 9.476 2.226 5.356 1.00 43.32 O HETATM 68 CB DSN A 4 8.628 1.385 2.849 1.00 40.23 C HETATM 69 OG DSN A 4 8.020 0.641 3.891 1.00 43.44 O HETATM 0 HG DSN A 4 8.536 0.753 4.717 1.00 43.44 H new HETATM 0 HB3 DSN A 4 8.076 1.236 1.921 1.00 40.23 H new HETATM 0 HB2 DSN A 4 9.641 1.019 2.679 1.00 40.23 H new HETATM 0 HA DSN A 4 9.512 3.336 2.672 1.00 53.33 H new HETATM 75 N DTR A 5 8.339 4.162 5.217 1.00 43.32 N HETATM 76 CA DTR A 5 8.455 4.459 6.640 1.00 34.42 C HETATM 77 CB DTR A 5 7.447 3.629 7.438 1.00 25.11 C HETATM 78 CG DTR A 5 6.109 4.290 7.575 1.00 62.32 C HETATM 79 CD1 DTR A 5 5.348 4.815 6.570 1.00 42.12 C HETATM 80 NE1 DTR A 5 4.184 5.333 7.084 1.00 51.34 N HETATM 81 CE2 DTR A 5 4.176 5.149 8.441 1.00 51.41 C HETATM 82 CZ2 DTR A 5 3.221 5.502 9.390 1.00 15.23 C HETATM 83 CH2 DTR A 5 3.479 5.191 10.697 1.00 21.35 C HETATM 84 CZ3 DTR A 5 4.662 4.539 11.070 1.00 61.52 C HETATM 85 CE3 DTR A 5 5.611 4.188 10.129 1.00 64.11 C HETATM 86 CD2 DTR A 5 5.374 4.494 8.786 1.00 32.52 C HETATM 87 C DTR A 5 8.233 5.943 6.907 1.00 43.42 C HETATM 88 O DTR A 5 8.060 6.731 5.977 1.00 2.31 O HETATM 0 HZ3 DTR A 5 4.837 4.305 12.120 1.00 61.52 H new HETATM 0 HZ2 DTR A 5 2.300 6.008 9.102 1.00 15.23 H new HETATM 0 HH2 DTR A 5 2.750 5.456 11.463 1.00 21.35 H new HETATM 0 HE3 DTR A 5 6.528 3.681 10.429 1.00 64.11 H new HETATM 0 HE1 DTR A 5 3.445 5.782 6.543 1.00 51.34 H new HETATM 0 HD1 DTR A 5 5.623 4.822 5.515 1.00 42.12 H new HETATM 0 HB3 DTR A 5 7.318 2.662 6.952 1.00 25.11 H new HETATM 0 HB2 DTR A 5 7.852 3.436 8.431 1.00 25.11 H new HETATM 0 HA DTR A 5 9.464 4.199 6.959 1.00 34.42 H new ATOM 99 N SER A 6 8.240 6.319 8.182 1.00 70.21 N ATOM 100 CA SER A 6 8.036 7.709 8.570 1.00 12.44 C ATOM 101 C SER A 6 9.319 8.516 8.396 1.00 10.14 C ATOM 102 O SER A 6 10.321 8.381 9.052 1.00 71.33 O ATOM 103 CB SER A 6 7.562 7.791 10.023 1.00 74.03 C ATOM 104 OG SER A 6 8.659 7.778 10.919 1.00 62.30 O ATOM 0 H SER A 6 8.385 5.680 8.964 1.00 70.21 H new ATOM 0 HA SER A 6 7.270 8.133 7.921 1.00 12.44 H new ATOM 0 HB2 SER A 6 6.981 8.702 10.168 1.00 74.03 H new ATOM 0 HB3 SER A 6 6.901 6.952 10.241 1.00 74.03 H new ATOM 0 HG SER A 6 9.488 7.622 10.419 1.00 62.30 H new HETATM 110 N DAB A 7 9.306 9.459 7.414 1.00 10.33 N HETATM 111 CA DAB A 7 10.403 10.405 7.162 1.00 4.34 C HETATM 112 C DAB A 7 9.869 11.751 6.687 1.00 41.23 C HETATM 113 O DAB A 7 10.484 12.521 5.993 1.00 72.43 O HETATM 114 CB DAB A 7 11.404 9.825 6.129 1.00 53.54 C HETATM 115 CG DAB A 7 12.203 8.553 6.509 1.00 74.14 C HETATM 116 ND DAB A 7 13.054 8.029 5.367 1.00 11.21 N HETATM 0 HG3 DAB A 7 12.844 8.774 7.362 1.00 74.14 H new HETATM 0 HG2 DAB A 7 11.509 7.775 6.825 1.00 74.14 H new HETATM 0 HD2 DAB A 7 13.626 7.195 5.498 1.00 11.21 H new HETATM 0 HD1 DAB A 7 13.054 8.511 4.468 1.00 11.21 H new HETATM 0 HB3 DAB A 7 10.850 9.608 5.216 1.00 53.54 H new HETATM 0 HB2 DAB A 7 12.123 10.608 5.887 1.00 53.54 H new HETATM 0 HA DAB A 7 10.930 10.562 8.103 1.00 4.34 H new HETATM 0 H DAB A 7 8.339 9.748 7.265 1.00 10.33 H new HETATM 126 N 4FO A 8 8.607 12.088 7.072 1.00 23.24 N HETATM 127 CA 4FO A 8 7.895 13.289 6.612 1.00 40.21 C HETATM 128 C 4FO A 8 7.822 13.334 5.090 1.00 34.21 C HETATM 129 O 4FO A 8 8.596 14.052 4.457 1.00 22.34 O HETATM 130 CB 4FO A 8 6.471 13.354 7.223 1.00 22.55 C HETATM 131 CG 4FO A 8 6.333 13.597 8.748 1.00 64.21 C HETATM 132 NZ 4FO A 8 4.921 13.968 9.160 1.00 41.23 N ATOM 142 N PHE A 9 6.894 12.582 4.508 1.00 74.33 N ATOM 143 CA PHE A 9 6.729 12.556 3.059 1.00 63.41 C ATOM 144 C PHE A 9 5.404 13.192 2.650 1.00 31.34 C ATOM 145 O PHE A 9 4.530 12.527 2.095 1.00 21.32 O ATOM 146 CB PHE A 9 6.798 11.117 2.542 1.00 2.04 C ATOM 147 CG PHE A 9 6.018 10.142 3.377 1.00 14.41 C ATOM 148 CD1 PHE A 9 6.583 9.566 4.503 1.00 12.34 C ATOM 149 CD2 PHE A 9 4.719 9.802 3.035 1.00 32.20 C ATOM 150 CE1 PHE A 9 5.867 8.669 5.274 1.00 41.31 C ATOM 151 CE2 PHE A 9 3.998 8.906 3.802 1.00 62.21 C ATOM 152 CZ PHE A 9 4.573 8.338 4.922 1.00 64.00 C ATOM 0 H PHE A 9 6.245 11.982 5.017 1.00 74.33 H new ATOM 0 HA PHE A 9 7.541 13.133 2.616 1.00 63.41 H new ATOM 0 HB2 PHE A 9 6.423 11.089 1.519 1.00 2.04 H new ATOM 0 HB3 PHE A 9 7.841 10.801 2.508 1.00 2.04 H new ATOM 0 HD1 PHE A 9 7.595 9.821 4.782 1.00 12.34 H new ATOM 0 HD2 PHE A 9 4.265 10.242 2.159 1.00 32.20 H new ATOM 0 HE1 PHE A 9 6.319 8.228 6.150 1.00 41.31 H new ATOM 0 HE2 PHE A 9 2.986 8.650 3.526 1.00 62.21 H new ATOM 0 HZ PHE A 9 4.012 7.636 5.521 1.00 64.00 H new ATOM 162 N GLU A 10 5.263 14.484 2.930 1.00 21.44 N ATOM 163 CA GLU A 10 4.044 15.209 2.593 1.00 10.23 C ATOM 164 C GLU A 10 2.813 14.483 3.128 1.00 61.41 C ATOM 165 O GLU A 10 1.736 14.545 2.535 1.00 33.54 O ATOM 166 CB GLU A 10 3.929 15.382 1.077 1.00 24.03 C ATOM 167 CG GLU A 10 5.143 16.044 0.447 1.00 51.32 C ATOM 168 CD GLU A 10 5.331 17.477 0.907 1.00 34.22 C ATOM 169 OE1 GLU A 10 5.720 17.679 2.076 1.00 20.22 O ATOM 170 OE2 GLU A 10 5.088 18.396 0.097 1.00 1.23 O ATOM 0 H GLU A 10 5.977 15.049 3.389 1.00 21.44 H new ATOM 0 HA GLU A 10 4.096 16.192 3.061 1.00 10.23 H new ATOM 0 HB2 GLU A 10 3.780 14.405 0.618 1.00 24.03 H new ATOM 0 HB3 GLU A 10 3.044 15.978 0.854 1.00 24.03 H new ATOM 0 HG2 GLU A 10 6.035 15.468 0.693 1.00 51.32 H new ATOM 0 HG3 GLU A 10 5.040 16.025 -0.638 1.00 51.32 H new ATOM 177 N VAL A 11 2.982 13.793 4.252 1.00 54.40 N ATOM 178 CA VAL A 11 1.886 13.055 4.868 1.00 55.03 C ATOM 179 C VAL A 11 1.278 13.838 6.026 1.00 54.11 C ATOM 180 O VAL A 11 1.910 14.366 6.903 1.00 51.14 O ATOM 181 CB VAL A 11 2.353 11.680 5.381 1.00 5.43 C ATOM 182 CG1 VAL A 11 3.510 11.840 6.356 1.00 20.03 C ATOM 183 CG2 VAL A 11 1.198 10.933 6.030 1.00 61.13 C ATOM 0 H VAL A 11 3.868 13.730 4.754 1.00 54.40 H new ATOM 0 HA VAL A 11 1.130 12.909 4.096 1.00 55.03 H new ATOM 0 HB VAL A 11 2.703 11.094 4.531 1.00 5.43 H new ATOM 0 HG11 VAL A 11 3.827 10.859 6.708 1.00 20.03 H new ATOM 0 HG12 VAL A 11 4.343 12.332 5.854 1.00 20.03 H new ATOM 0 HG13 VAL A 11 3.190 12.444 7.205 1.00 20.03 H new ATOM 0 HG21 VAL A 11 1.546 9.964 6.387 1.00 61.13 H new ATOM 0 HG22 VAL A 11 0.816 11.513 6.870 1.00 61.13 H new ATOM 0 HG23 VAL A 11 0.403 10.786 5.299 1.00 61.13 H new HETATM 193 N 28J A 12 -0.080 13.929 6.042 1.00 20.53 N HETATM 194 CA 28J A 12 -0.831 14.732 7.015 1.00 3.33 C HETATM 195 CB 28J A 12 -0.676 14.157 8.442 1.00 32.13 C HETATM 196 CG2 28J A 12 -1.530 14.946 9.450 1.00 74.24 C HETATM 197 CG1 28J A 12 -1.011 12.650 8.458 1.00 2.43 C HETATM 198 CD1 28J A 12 -2.507 12.342 8.310 1.00 3.42 C HETATM 199 C 28J A 12 -2.291 14.906 6.595 1.00 25.32 C HETATM 200 O 28J A 12 -2.893 14.031 5.974 1.00 54.45 O ATOM 212 N ALA A 13 -2.850 16.057 6.951 1.00 53.43 N ATOM 213 CA ALA A 13 -4.236 16.367 6.621 1.00 0.10 C ATOM 214 C ALA A 13 -4.462 16.334 5.113 1.00 32.14 C ATOM 215 O ALA A 13 -4.390 17.380 4.471 1.00 44.31 O ATOM 216 CB ALA A 13 -4.621 17.727 7.185 1.00 73.13 C ATOM 0 H ALA A 13 -2.365 16.791 7.468 1.00 53.43 H new ATOM 0 HA ALA A 13 -4.871 15.605 7.074 1.00 0.10 H new ATOM 0 HB1 ALA A 13 -5.658 17.946 6.931 1.00 73.13 H new ATOM 0 HB2 ALA A 13 -4.507 17.717 8.269 1.00 73.13 H new ATOM 0 HB3 ALA A 13 -3.974 18.494 6.759 1.00 73.13 H new TER 222 ALA A 13