USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 hydrogens (34 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 1 DPN H2 : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 1 DPN H : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 2 BE2HN22 : A 2 BE2 N2 : A 1 DPN C :(H bumps) USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 9 ORN H2 : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD Set 1.1: A 6 LYS NZ :NH3+ -175:sc= 0.0464 (180deg=0) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0.0449 USER MOD Single : A 5 ASN : amide:sc= 0.115 K(o=0.11,f=-5.5!) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 3.979 4.649 4.543 1.00 0.00 N HETATM 2 CA DPN A 1 4.674 5.286 5.681 1.00 0.00 C HETATM 3 C DPN A 1 3.971 5.141 7.033 1.00 0.00 C HETATM 4 O DPN A 1 4.171 5.967 7.912 1.00 0.00 O HETATM 5 CB DPN A 1 6.121 4.901 5.671 1.00 0.00 C HETATM 6 CG DPN A 1 7.039 5.986 6.162 1.00 0.00 C HETATM 7 CD1 DPN A 1 7.488 6.991 5.282 1.00 0.00 C HETATM 8 CD2 DPN A 1 7.454 6.021 7.506 1.00 0.00 C HETATM 9 CE1 DPN A 1 8.345 8.025 5.738 1.00 0.00 C HETATM 10 CE2 DPN A 1 8.311 7.051 7.976 1.00 0.00 C HETATM 11 CZ DPN A 1 8.756 8.054 7.087 1.00 0.00 C HETATM 0 HZ DPN A 1 9.414 8.847 7.442 1.00 0.00 H new HETATM 0 HE2 DPN A 1 8.624 7.067 9.020 1.00 0.00 H new HETATM 0 HE1 DPN A 1 8.686 8.796 5.047 1.00 0.00 H new HETATM 0 HD2 DPN A 1 7.113 5.248 8.195 1.00 0.00 H new HETATM 0 HD1 DPN A 1 7.173 6.973 4.239 1.00 0.00 H new HETATM 0 HB3 DPN A 1 6.256 4.015 6.291 1.00 0.00 H new HETATM 0 HB2 DPN A 1 6.408 4.627 4.656 1.00 0.00 H new HETATM 0 HA DPN A 1 4.623 6.365 5.534 1.00 0.00 H new HETATM 21 C BE2 A 2 1.635 1.508 6.965 1.00 0.00 C HETATM 22 O1 BE2 A 2 2.301 1.797 5.985 1.00 0.00 O HETATM 23 C1 BE2 A 2 1.574 2.396 8.213 1.00 0.00 C HETATM 24 C2 BE2 A 2 2.310 3.623 8.285 1.00 0.00 C HETATM 25 C3 BE2 A 2 2.218 4.406 9.466 1.00 0.00 C HETATM 26 N2 BE2 A 2 3.118 4.042 7.161 1.00 0.00 N HETATM 27 C4 BE2 A 2 1.435 3.992 10.548 1.00 0.00 C HETATM 28 C5 BE2 A 2 0.717 2.800 10.480 1.00 0.00 C HETATM 29 C6 BE2 A 2 0.775 2.008 9.330 1.00 0.00 C HETATM 0 HN21 BE2 A 2 3.162 3.465 6.321 1.00 0.00 H new HETATM 0 H6 BE2 A 2 0.202 1.082 9.286 1.00 0.00 H new HETATM 0 H5 BE2 A 2 0.108 2.484 11.327 1.00 0.00 H new HETATM 0 H4 BE2 A 2 1.386 4.604 11.448 1.00 0.00 H new HETATM 0 H3 BE2 A 2 2.767 5.345 9.530 1.00 0.00 H new ATOM 35 N PHE A 3 0.878 0.355 7.004 1.00 0.00 N ATOM 36 CA PHE A 3 0.846 -0.592 5.892 1.00 0.00 C ATOM 37 C PHE A 3 -0.197 -0.108 4.900 1.00 0.00 C ATOM 38 O PHE A 3 -1.288 0.277 5.298 1.00 0.00 O ATOM 39 CB PHE A 3 0.499 -2.004 6.376 1.00 0.00 C ATOM 40 CG PHE A 3 0.515 -3.035 5.277 1.00 0.00 C ATOM 41 CD1 PHE A 3 1.695 -3.740 4.971 1.00 0.00 C ATOM 42 CD2 PHE A 3 -0.649 -3.301 4.530 1.00 0.00 C ATOM 43 CE1 PHE A 3 1.717 -4.698 3.921 1.00 0.00 C ATOM 44 CE2 PHE A 3 -0.640 -4.250 3.480 1.00 0.00 C ATOM 45 CZ PHE A 3 0.545 -4.945 3.173 1.00 0.00 C ATOM 0 H PHE A 3 0.297 0.086 7.798 1.00 0.00 H new ATOM 0 HA PHE A 3 1.829 -0.642 5.424 1.00 0.00 H new ATOM 0 HB2 PHE A 3 1.207 -2.299 7.151 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.489 -1.990 6.836 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.593 -3.551 5.540 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.562 -2.773 4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.627 -5.235 3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -1.541 -4.441 2.915 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.558 -5.665 2.368 1.00 0.00 H new HETATM 55 N DPN A 4 0.187 -0.156 3.626 1.00 0.00 N HETATM 56 CA DPN A 4 -0.593 0.306 2.465 1.00 0.00 C HETATM 57 C DPN A 4 -1.550 -0.786 1.991 1.00 0.00 C HETATM 58 O DPN A 4 -2.362 -1.313 2.746 1.00 0.00 O HETATM 59 CB DPN A 4 -1.294 1.674 2.660 1.00 0.00 C HETATM 60 CG DPN A 4 -2.746 1.680 2.260 1.00 0.00 C HETATM 61 CD1 DPN A 4 -3.113 1.929 0.923 1.00 0.00 C HETATM 62 CD2 DPN A 4 -3.756 1.438 3.211 1.00 0.00 C HETATM 63 CE1 DPN A 4 -4.474 1.924 0.531 1.00 0.00 C HETATM 64 CE2 DPN A 4 -5.122 1.432 2.832 1.00 0.00 C HETATM 65 CZ DPN A 4 -5.479 1.669 1.487 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.527 1.655 1.188 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -5.895 1.245 3.577 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.744 2.117 -0.507 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -3.484 1.253 4.250 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -2.340 2.128 0.181 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -1.215 1.965 3.707 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -0.764 2.428 2.078 1.00 0.00 H new HETATM 0 HA DPN A 4 0.129 0.498 1.671 1.00 0.00 H new ATOM 75 N ASN A 5 -1.430 -1.135 0.724 1.00 0.00 N ATOM 76 CA ASN A 5 -2.311 -2.135 0.118 1.00 0.00 C ATOM 77 C ASN A 5 -1.511 -3.405 -0.151 1.00 0.00 C ATOM 78 O ASN A 5 -0.319 -3.467 0.112 1.00 0.00 O ATOM 79 CB ASN A 5 -2.967 -1.602 -1.174 1.00 0.00 C ATOM 80 CG ASN A 5 -1.967 -1.367 -2.287 1.00 0.00 C ATOM 81 OD1 ASN A 5 -0.968 -0.721 -2.091 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.230 -1.902 -3.454 1.00 0.00 N ATOM 0 H ASN A 5 -0.734 -0.745 0.089 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.122 -2.361 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.721 -2.313 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.485 -0.669 -0.954 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.580 -1.777 -4.230 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.085 -2.443 -3.586 1.00 0.00 H new ATOM 89 N LYS A 6 -2.181 -4.420 -0.680 1.00 0.00 N ATOM 90 CA LYS A 6 -1.572 -5.735 -0.923 1.00 0.00 C ATOM 91 C LYS A 6 -0.224 -5.714 -1.659 1.00 0.00 C ATOM 92 O LYS A 6 0.633 -6.542 -1.381 1.00 0.00 O ATOM 93 CB LYS A 6 -2.566 -6.605 -1.709 1.00 0.00 C ATOM 94 CG LYS A 6 -2.157 -8.072 -1.832 1.00 0.00 C ATOM 95 CD LYS A 6 -3.162 -8.857 -2.661 1.00 0.00 C ATOM 96 CE LYS A 6 -2.696 -10.299 -2.843 1.00 0.00 C ATOM 97 NZ LYS A 6 -3.564 -11.044 -3.820 1.00 0.00 N ATOM 0 H LYS A 6 -3.162 -4.362 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.353 -6.144 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.541 -6.551 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.684 -6.188 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.171 -8.140 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.077 -8.514 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.136 -8.843 -2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.287 -8.384 -3.635 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.664 -10.307 -3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.710 -10.810 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.271 -12.041 -3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.557 -10.986 -3.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.465 -10.621 -4.765 1.00 0.00 H new ATOM 111 N TYR A 7 -0.041 -4.787 -2.592 1.00 0.00 N ATOM 112 CA TYR A 7 1.186 -4.754 -3.393 1.00 0.00 C ATOM 113 C TYR A 7 2.118 -3.574 -3.116 1.00 0.00 C ATOM 114 O TYR A 7 3.243 -3.561 -3.599 1.00 0.00 O ATOM 115 CB TYR A 7 0.818 -4.774 -4.878 1.00 0.00 C ATOM 116 CG TYR A 7 -0.091 -5.931 -5.252 1.00 0.00 C ATOM 117 CD1 TYR A 7 0.284 -7.266 -4.986 1.00 0.00 C ATOM 118 CD2 TYR A 7 -1.335 -5.697 -5.877 1.00 0.00 C ATOM 119 CE1 TYR A 7 -0.570 -8.349 -5.334 1.00 0.00 C ATOM 120 CE2 TYR A 7 -2.189 -6.779 -6.230 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.796 -8.092 -5.953 1.00 0.00 C ATOM 122 OH TYR A 7 -2.628 -9.134 -6.284 1.00 0.00 O ATOM 0 H TYR A 7 -0.715 -4.055 -2.814 1.00 0.00 H new ATOM 0 HA TYR A 7 1.749 -5.640 -3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.327 -3.836 -5.137 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.731 -4.831 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.233 -7.468 -4.511 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.642 -4.684 -6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.272 -9.365 -5.121 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.137 -6.587 -6.710 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.440 -8.783 -6.706 1.00 0.00 H new ATOM 132 N VAL A 8 1.668 -2.592 -2.346 1.00 0.00 N ATOM 133 CA VAL A 8 2.492 -1.427 -2.034 1.00 0.00 C ATOM 134 C VAL A 8 2.376 -1.088 -0.542 1.00 0.00 C ATOM 135 O VAL A 8 1.284 -0.991 0.025 1.00 0.00 O ATOM 136 CB VAL A 8 2.119 -0.221 -2.975 1.00 0.00 C ATOM 137 CG1 VAL A 8 1.969 1.091 -2.211 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.174 -0.071 -4.075 1.00 0.00 C ATOM 0 H VAL A 8 0.739 -2.577 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 8 3.541 -1.653 -2.227 1.00 0.00 H new ATOM 0 HB VAL A 8 1.150 -0.446 -3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.712 1.890 -2.907 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.180 0.990 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.909 1.332 -1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.909 0.765 -4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.148 0.115 -3.622 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.217 -0.986 -4.665 1.00 0.00 H new HETATM 148 N ORN A 9 3.550 -0.934 0.070 1.00 0.00 N HETATM 149 CA ORN A 9 3.715 -0.533 1.476 1.00 0.00 C HETATM 150 CB ORN A 9 4.957 -1.266 2.063 1.00 0.00 C HETATM 151 CG ORN A 9 4.665 -2.768 2.299 1.00 0.00 C HETATM 152 CD ORN A 9 5.943 -3.481 2.803 1.00 0.00 C HETATM 153 NE ORN A 9 5.649 -4.813 3.398 1.00 0.00 N HETATM 154 C ORN A 9 3.879 1.003 1.551 1.00 0.00 C HETATM 155 O ORN A 9 4.409 1.613 0.612 1.00 0.00 O HETATM 0 HG3 ORN A 9 3.863 -2.881 3.029 1.00 0.00 H new HETATM 0 HG2 ORN A 9 4.321 -3.230 1.374 1.00 0.00 H new HETATM 0 HE2 ORN A 9 6.408 -5.385 3.768 1.00 0.00 H new HETATM 0 HE1 ORN A 9 4.688 -5.154 3.436 1.00 0.00 H new HETATM 0 HD3 ORN A 9 6.640 -3.602 1.974 1.00 0.00 H new HETATM 0 HD2 ORN A 9 6.437 -2.855 3.546 1.00 0.00 H new HETATM 0 HB3 ORN A 9 5.800 -1.160 1.381 1.00 0.00 H new HETATM 0 HB2 ORN A 9 5.247 -0.798 3.003 1.00 0.00 H new HETATM 0 HA ORN A 9 2.839 -0.810 2.063 1.00 0.00 H new HETATM 0 H ORN A 9 4.203 -1.594 -0.352 1.00 0.00 H new ATOM 167 N LEU A 10 3.420 1.606 2.651 1.00 0.00 N ATOM 168 CA LEU A 10 3.390 3.048 2.830 1.00 0.00 C ATOM 169 C LEU A 10 4.147 3.400 4.106 1.00 0.00 C ATOM 170 O LEU A 10 4.835 2.540 4.656 1.00 0.00 O ATOM 171 CB LEU A 10 1.934 3.528 2.874 1.00 0.00 C ATOM 172 CG LEU A 10 1.439 4.496 1.778 1.00 0.00 C ATOM 173 CD1 LEU A 10 2.222 5.813 1.777 1.00 0.00 C ATOM 174 CD2 LEU A 10 1.500 3.851 0.386 1.00 0.00 C ATOM 0 H LEU A 10 3.054 1.091 3.452 1.00 0.00 H new ATOM 0 HA LEU A 10 3.876 3.552 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.294 2.646 2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.774 4.011 3.838 1.00 0.00 H new ATOM 0 HG LEU A 10 0.399 4.720 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.840 6.463 0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.107 6.306 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.278 5.609 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.144 4.561 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.529 3.572 0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.870 2.961 0.369 1.00 0.00 H new TER 186 LEU A 10