USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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 NoAdj-H: A 9 ORN H : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 3.988 4.400 4.685 1.00 0.00 N HETATM 2 CA DPN A 1 4.484 4.857 6.000 1.00 0.00 C HETATM 3 C DPN A 1 3.544 4.653 7.190 1.00 0.00 C HETATM 4 O DPN A 1 3.592 5.429 8.134 1.00 0.00 O HETATM 5 CB DPN A 1 5.880 4.361 6.215 1.00 0.00 C HETATM 6 CG DPN A 1 6.712 5.256 7.095 1.00 0.00 C HETATM 7 CD1 DPN A 1 7.228 6.469 6.596 1.00 0.00 C HETATM 8 CD2 DPN A 1 6.973 4.901 8.431 1.00 0.00 C HETATM 9 CE1 DPN A 1 7.998 7.325 7.425 1.00 0.00 C HETATM 10 CE2 DPN A 1 7.746 5.746 9.269 1.00 0.00 C HETATM 11 CZ DPN A 1 8.259 6.961 8.762 1.00 0.00 C HETATM 0 HZ DPN A 1 8.854 7.614 9.401 1.00 0.00 H new HETATM 0 HE2 DPN A 1 7.944 5.458 10.302 1.00 0.00 H new HETATM 0 HE1 DPN A 1 8.387 8.263 7.029 1.00 0.00 H new HETATM 0 HD2 DPN A 1 6.577 3.966 8.827 1.00 0.00 H new HETATM 0 HD1 DPN A 1 7.033 6.753 5.562 1.00 0.00 H new HETATM 0 HB3 DPN A 1 5.838 3.367 6.659 1.00 0.00 H new HETATM 0 HB2 DPN A 1 6.372 4.258 5.248 1.00 0.00 H new HETATM 0 HA DPN A 1 4.509 5.946 5.956 1.00 0.00 H new HETATM 21 C BE2 A 2 1.158 1.088 6.557 1.00 0.00 C HETATM 22 O1 BE2 A 2 1.996 1.371 5.715 1.00 0.00 O HETATM 23 C1 BE2 A 2 0.867 1.971 7.774 1.00 0.00 C HETATM 24 C2 BE2 A 2 1.608 3.173 8.018 1.00 0.00 C HETATM 25 C3 BE2 A 2 1.273 3.959 9.155 1.00 0.00 C HETATM 26 N2 BE2 A 2 2.659 3.579 7.104 1.00 0.00 N HETATM 27 C4 BE2 A 2 0.252 3.572 10.027 1.00 0.00 C HETATM 28 C5 BE2 A 2 -0.466 2.404 9.795 1.00 0.00 C HETATM 29 C6 BE2 A 2 -0.171 1.609 8.686 1.00 0.00 C HETATM 0 HN21 BE2 A 2 2.872 3.008 6.286 1.00 0.00 H new HETATM 0 H6 BE2 A 2 -0.742 0.697 8.513 1.00 0.00 H new HETATM 0 H5 BE2 A 2 -1.261 2.109 10.480 1.00 0.00 H new HETATM 0 H4 BE2 A 2 0.017 4.189 10.894 1.00 0.00 H new HETATM 0 H3 BE2 A 2 1.823 4.880 9.350 1.00 0.00 H new ATOM 35 N PHE A 3 0.388 -0.053 6.458 1.00 0.00 N ATOM 36 CA PHE A 3 0.511 -1.015 5.365 1.00 0.00 C ATOM 37 C PHE A 3 -0.353 -0.499 4.230 1.00 0.00 C ATOM 38 O PHE A 3 -1.435 0.014 4.472 1.00 0.00 O ATOM 39 CB PHE A 3 0.018 -2.402 5.798 1.00 0.00 C ATOM 40 CG PHE A 3 0.892 -3.061 6.833 1.00 0.00 C ATOM 41 CD1 PHE A 3 0.645 -2.871 8.206 1.00 0.00 C ATOM 42 CD2 PHE A 3 1.964 -3.886 6.439 1.00 0.00 C ATOM 43 CE1 PHE A 3 1.468 -3.491 9.184 1.00 0.00 C ATOM 44 CE2 PHE A 3 2.784 -4.520 7.406 1.00 0.00 C ATOM 45 CZ PHE A 3 2.537 -4.315 8.780 1.00 0.00 C ATOM 0 H PHE A 3 -0.323 -0.305 7.144 1.00 0.00 H new ATOM 0 HA PHE A 3 1.554 -1.116 5.064 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.993 -2.311 6.194 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.040 -3.047 4.921 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.179 -2.247 8.519 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.163 -4.037 5.388 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.275 -3.331 10.234 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.596 -5.159 7.092 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.166 -4.788 9.520 1.00 0.00 H new HETATM 55 N DPN A 4 0.168 -0.641 3.012 1.00 0.00 N HETATM 56 CA DPN A 4 -0.433 -0.138 1.761 1.00 0.00 C HETATM 57 C DPN A 4 -1.462 -1.131 1.199 1.00 0.00 C HETATM 58 O DPN A 4 -2.562 -1.314 1.698 1.00 0.00 O HETATM 59 CB DPN A 4 -0.887 1.346 1.845 1.00 0.00 C HETATM 60 CG DPN A 4 -2.329 1.592 1.478 1.00 0.00 C HETATM 61 CD1 DPN A 4 -3.320 1.663 2.477 1.00 0.00 C HETATM 62 CD2 DPN A 4 -2.701 1.778 0.134 1.00 0.00 C HETATM 63 CE1 DPN A 4 -4.673 1.906 2.141 1.00 0.00 C HETATM 64 CE2 DPN A 4 -4.055 2.032 -0.213 1.00 0.00 C HETATM 65 CZ DPN A 4 -5.039 2.091 0.794 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.080 2.279 0.531 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -4.332 2.181 -1.257 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -5.430 1.950 2.924 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -1.944 1.727 -0.648 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -3.041 1.529 3.522 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -0.720 1.705 2.861 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -0.254 1.942 1.188 1.00 0.00 H new HETATM 0 HA DPN A 4 0.350 -0.093 1.004 1.00 0.00 H new ATOM 75 N ASN A 5 -1.034 -1.803 0.144 1.00 0.00 N ATOM 76 CA ASN A 5 -1.830 -2.823 -0.539 1.00 0.00 C ATOM 77 C ASN A 5 -0.929 -4.048 -0.625 1.00 0.00 C ATOM 78 O ASN A 5 0.198 -4.019 -0.150 1.00 0.00 O ATOM 79 CB ASN A 5 -2.262 -2.358 -1.943 1.00 0.00 C ATOM 80 CG ASN A 5 -3.578 -1.618 -1.925 1.00 0.00 C ATOM 81 OD1 ASN A 5 -4.574 -2.162 -1.498 1.00 0.00 O ATOM 82 ND2 ASN A 5 -3.591 -0.399 -2.394 1.00 0.00 N ATOM 0 H ASN A 5 -0.114 -1.658 -0.272 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.753 -3.033 0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.491 -1.712 -2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.344 -3.224 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.462 0.132 -2.410 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.730 0.022 -2.744 1.00 0.00 H new ATOM 89 N LYS A 6 -1.409 -5.116 -1.251 1.00 0.00 N ATOM 90 CA LYS A 6 -0.609 -6.336 -1.429 1.00 0.00 C ATOM 91 C LYS A 6 0.605 -6.131 -2.347 1.00 0.00 C ATOM 92 O LYS A 6 1.395 -7.044 -2.537 1.00 0.00 O ATOM 93 CB LYS A 6 -1.481 -7.456 -2.011 1.00 0.00 C ATOM 94 CG LYS A 6 -2.632 -7.876 -1.099 1.00 0.00 C ATOM 95 CD LYS A 6 -3.379 -9.077 -1.677 1.00 0.00 C ATOM 96 CE LYS A 6 -4.541 -9.486 -0.772 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.253 -10.707 -1.297 1.00 0.00 N ATOM 0 H LYS A 6 -2.348 -5.168 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.237 -6.606 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.888 -7.127 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.854 -8.324 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.245 -8.125 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.322 -7.042 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.756 -8.832 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.692 -9.915 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.167 -9.686 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.247 -8.660 -0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.035 -10.955 -0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.631 -10.508 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.585 -11.502 -1.351 1.00 0.00 H new ATOM 111 N TYR A 7 0.739 -4.938 -2.914 1.00 0.00 N ATOM 112 CA TYR A 7 1.822 -4.634 -3.853 1.00 0.00 C ATOM 113 C TYR A 7 2.614 -3.383 -3.454 1.00 0.00 C ATOM 114 O TYR A 7 3.840 -3.417 -3.372 1.00 0.00 O ATOM 115 CB TYR A 7 1.229 -4.467 -5.258 1.00 0.00 C ATOM 116 CG TYR A 7 0.139 -5.479 -5.549 1.00 0.00 C ATOM 117 CD1 TYR A 7 0.456 -6.824 -5.830 1.00 0.00 C ATOM 118 CD2 TYR A 7 -1.224 -5.102 -5.530 1.00 0.00 C ATOM 119 CE1 TYR A 7 -0.568 -7.779 -6.080 1.00 0.00 C ATOM 120 CE2 TYR A 7 -2.247 -6.057 -5.777 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.907 -7.384 -6.043 1.00 0.00 C ATOM 122 OH TYR A 7 -2.898 -8.304 -6.272 1.00 0.00 O ATOM 0 H TYR A 7 0.107 -4.156 -2.740 1.00 0.00 H new ATOM 0 HA TYR A 7 2.528 -5.465 -3.836 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.823 -3.461 -5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.022 -4.568 -5.999 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.490 -7.133 -5.856 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.491 -4.076 -5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.311 -8.805 -6.298 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.284 -5.757 -5.759 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.772 -7.866 -6.209 1.00 0.00 H new ATOM 132 N VAL A 8 1.920 -2.282 -3.195 1.00 0.00 N ATOM 133 CA VAL A 8 2.579 -1.029 -2.805 1.00 0.00 C ATOM 134 C VAL A 8 2.598 -0.933 -1.278 1.00 0.00 C ATOM 135 O VAL A 8 1.706 -1.465 -0.611 1.00 0.00 O ATOM 136 CB VAL A 8 1.923 0.192 -3.488 1.00 0.00 C ATOM 137 CG1 VAL A 8 0.722 0.589 -2.754 1.00 0.00 C ATOM 138 CG2 VAL A 8 2.913 1.368 -3.592 1.00 0.00 C ATOM 0 H VAL A 8 0.903 -2.225 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 8 3.612 -1.029 -3.153 1.00 0.00 H new ATOM 0 HB VAL A 8 1.639 -0.091 -4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.266 1.450 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.013 -0.239 -2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.991 0.852 -1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.424 2.213 -4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.237 1.660 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.779 1.064 -4.180 1.00 0.00 H new HETATM 148 N ORN A 9 3.618 -0.269 -0.738 1.00 0.00 N HETATM 149 CA ORN A 9 3.882 -0.189 0.713 1.00 0.00 C HETATM 150 CB ORN A 9 5.104 -1.090 1.074 1.00 0.00 C HETATM 151 CG ORN A 9 4.756 -2.613 1.083 1.00 0.00 C HETATM 152 CD ORN A 9 5.036 -3.309 -0.273 1.00 0.00 C HETATM 153 NE ORN A 9 6.487 -3.508 -0.506 1.00 0.00 N HETATM 154 C ORN A 9 4.138 1.283 1.099 1.00 0.00 C HETATM 155 O ORN A 9 4.665 2.048 0.279 1.00 0.00 O HETATM 0 HG3 ORN A 9 5.334 -3.107 1.864 1.00 0.00 H new HETATM 0 HG2 ORN A 9 3.704 -2.738 1.338 1.00 0.00 H new HETATM 0 HE2 ORN A 9 6.809 -3.956 -1.364 1.00 0.00 H new HETATM 0 HE1 ORN A 9 7.163 -3.196 0.191 1.00 0.00 H new HETATM 0 HD3 ORN A 9 4.529 -4.274 -0.297 1.00 0.00 H new HETATM 0 HD2 ORN A 9 4.618 -2.709 -1.081 1.00 0.00 H new HETATM 0 HB3 ORN A 9 5.906 -0.910 0.358 1.00 0.00 H new HETATM 0 HB2 ORN A 9 5.483 -0.803 2.055 1.00 0.00 H new HETATM 0 HA ORN A 9 3.020 -0.550 1.274 1.00 0.00 H new ATOM 167 N LEU A 10 3.693 1.678 2.295 1.00 0.00 N ATOM 168 CA LEU A 10 3.622 3.074 2.716 1.00 0.00 C ATOM 169 C LEU A 10 4.153 3.196 4.139 1.00 0.00 C ATOM 170 O LEU A 10 4.668 2.224 4.686 1.00 0.00 O ATOM 171 CB LEU A 10 2.181 3.587 2.623 1.00 0.00 C ATOM 172 CG LEU A 10 1.850 4.741 1.653 1.00 0.00 C ATOM 173 CD1 LEU A 10 2.620 6.021 1.999 1.00 0.00 C ATOM 174 CD2 LEU A 10 2.121 4.351 0.197 1.00 0.00 C ATOM 0 H LEU A 10 3.368 1.024 3.007 1.00 0.00 H new ATOM 0 HA LEU A 10 4.236 3.686 2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.549 2.741 2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.881 3.903 3.622 1.00 0.00 H new ATOM 0 HG LEU A 10 0.785 4.941 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.357 6.807 1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.360 6.340 3.008 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.691 5.827 1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.876 5.189 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.174 4.095 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.506 3.491 -0.070 1.00 0.00 H new TER 186 LEU A 10