USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 82 hydrogens (42 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 0 QUAHC72 : A 0 QUA C7 : A 1 ILE N :(H bumps) USER MOD NoAdj-H: A 1 ILE H1 : A 1 ILE N : A 0 QUA C7 :(NH2R) USER MOD NoAdj-H: A 1 ILE H2 : A 1 ILE N : A 0 QUA C7 :(NH2R) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 6 BB9 HN2 : A 6 BB9 N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 THR C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 THR C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 BB9 HN2 : A 11 BB9 N : A 10 TS9 C :(H bumps) USER MOD NoAdj-H: A 13 BB9 HN2 : A 13 BB9 N : A 12 THR C :(H bumps) USER MOD NoAdj-H: A 15 BB9 HN2 : A 15 BB9 N : A 14 MH6 C :(H bumps) USER MOD NoAdj-H: A 16 DHA H : A 16 DHA N : A 15 BB9 C :(H bumps) USER MOD Set 1.1: A 0 QUA O16 : rot -41:sc= 0.372 USER MOD Set 1.2: A 7 THR OG1 : rot -156:sc= -0.501 USER MOD Set 1.3: A 10 TS9 OG3 : rot 120:sc= 0.169 USER MOD Single : A 0 QUA O15 : rot -70:sc= 0.2 USER MOD Single : A 1 ILE N :NH3+ -165:sc= -3.76! (180deg=-4!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0665 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.943 -1.296 -0.476 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.160 -1.321 0.070 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.419 -1.711 -0.644 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.601 -1.713 0.034 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.303 -2.060 -1.985 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.702 -2.077 -0.683 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.450 -2.427 -2.690 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.023 -2.095 0.081 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.679 -2.436 -2.022 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.682 -0.826 -0.010 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.956 -3.202 -0.484 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.352 -2.826 -4.159 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.142 -2.331 -4.750 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.945 -2.798 -2.688 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.388 -4.347 -4.282 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.989 -3.141 -2.008 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.963 -3.076 -0.086 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.549 -4.776 -3.734 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.323 -4.724 -3.867 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.318 -4.629 -5.333 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.803 -2.304 1.128 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.911 -3.391 -2.533 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.001 -2.776 -3.776 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.331 -2.047 -2.478 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.021 -0.107 0.077 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.197 -1.357 -4.842 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.200 -2.389 -4.687 1.00 1.00 H new ATOM 28 N ILE A 1 -5.445 -4.565 -0.167 1.00 1.00 N ATOM 29 CA ILE A 1 -5.715 -5.012 1.223 1.00 1.00 C ATOM 30 C ILE A 1 -4.420 -5.091 2.023 1.00 1.00 C ATOM 31 O ILE A 1 -4.390 -4.785 3.214 1.00 1.00 O ATOM 32 CB ILE A 1 -6.417 -6.394 1.241 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.559 -7.488 0.562 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.787 -6.299 0.584 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.222 -7.236 -0.900 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.336 -4.274 -0.617 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.377 -4.277 1.680 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.544 -6.686 2.284 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.628 -7.594 1.119 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.086 -8.439 0.638 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.269 -7.277 0.604 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.581 1.127 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.673 -5.971 -0.449 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.619 -8.060 -1.282 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.143 -7.162 -1.478 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.662 -6.305 -0.989 1.00 1.00 H new ATOM 47 N ALA A 2 -3.350 -5.506 1.347 1.00 1.00 N ATOM 48 CA ALA A 2 -2.037 -5.625 1.969 1.00 1.00 C ATOM 49 C ALA A 2 -0.959 -5.842 0.913 1.00 1.00 C ATOM 50 O ALA A 2 -0.939 -6.874 0.241 1.00 1.00 O ATOM 51 CB ALA A 2 -2.025 -6.768 2.975 1.00 1.00 C ATOM 0 H ALA A 2 -3.370 -5.767 0.361 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.824 -4.694 2.495 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.037 -6.842 3.430 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.768 -6.578 3.750 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.262 -7.703 2.467 1.00 1.00 H new HETATM 57 N DHA A 3 -0.061 -4.866 0.781 1.00 1.00 N HETATM 58 CA DHA A 3 1.064 -4.847 -0.153 1.00 1.00 C HETATM 59 CB DHA A 3 1.192 -5.589 -1.242 1.00 1.00 C HETATM 60 C DHA A 3 2.085 -3.912 0.256 1.00 1.00 C HETATM 61 O DHA A 3 1.885 -3.292 1.298 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.079 -5.490 -1.868 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.410 -6.299 -1.513 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.060 -4.250 1.594 1.00 1.00 H new ATOM 65 N ALA A 4 3.161 -3.736 -0.489 1.00 1.00 N ATOM 66 CA ALA A 4 4.201 -2.801 -0.098 1.00 1.00 C ATOM 67 C ALA A 4 4.429 -1.756 -1.180 1.00 1.00 C ATOM 68 O ALA A 4 4.793 -2.090 -2.307 1.00 1.00 O ATOM 69 CB ALA A 4 5.476 -3.558 0.210 1.00 1.00 C ATOM 0 H ALA A 4 3.338 -4.226 -1.366 1.00 1.00 H new ATOM 0 HA ALA A 4 3.882 -2.273 0.801 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.255 -2.854 0.503 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.295 -4.259 1.025 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.797 -4.106 -0.676 1.00 1.00 H new ATOM 75 N SER A 5 4.204 -0.489 -0.825 1.00 1.00 N ATOM 76 CA SER A 5 4.317 0.626 -1.827 1.00 1.00 C ATOM 77 C SER A 5 3.288 0.516 -2.852 1.00 1.00 C ATOM 78 CB SER A 5 5.755 0.691 -2.416 1.00 1.00 C ATOM 0 H SER A 5 3.948 -0.192 0.117 1.00 1.00 H new ATOM 0 HA SER A 5 4.142 1.574 -1.318 1.00 1.00 H new HETATM 82 N BB9 A 6 2.040 0.845 -2.739 1.00 1.00 N HETATM 83 CA BB9 A 6 1.342 0.618 -3.872 1.00 1.00 C HETATM 84 C BB9 A 6 -0.072 0.907 -4.004 1.00 1.00 C HETATM 85 O BB9 A 6 -0.722 0.741 -5.036 1.00 1.00 O HETATM 86 CB BB9 A 6 2.116 0.072 -4.938 1.00 1.00 C HETATM 87 SG BB9 A 6 3.701 -0.114 -4.404 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.573 1.238 -1.922 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.744 -0.182 -5.931 1.00 1.00 H new ATOM 89 N THR A 7 -0.617 1.358 -2.872 1.00 1.00 N ATOM 90 CA THR A 7 -1.951 1.947 -2.852 1.00 1.00 C ATOM 91 C THR A 7 -1.857 3.456 -2.668 1.00 1.00 C ATOM 92 O THR A 7 -0.787 3.988 -2.376 1.00 1.00 O ATOM 93 CB THR A 7 -2.842 1.346 -1.742 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.141 1.948 -1.776 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.228 1.546 -0.365 1.00 1.00 C ATOM 0 H THR A 7 -0.155 1.325 -1.963 1.00 1.00 H new ATOM 0 HA THR A 7 -2.415 1.717 -3.811 1.00 1.00 H new ATOM 0 HB THR A 7 -2.925 0.275 -1.928 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.560 1.872 -0.893 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.881 1.111 0.391 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.254 1.059 -0.327 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.108 2.612 -0.171 1.00 1.00 H new HETATM 103 N DBU A 8 -2.977 4.138 -2.838 1.00 1.00 N HETATM 104 CA DBU A 8 -3.076 5.596 -2.857 1.00 1.00 C HETATM 105 CB DBU A 8 -2.822 6.331 -3.926 1.00 1.00 C HETATM 106 CG DBU A 8 -2.393 5.707 -5.261 1.00 1.00 C HETATM 107 C DBU A 8 -3.476 6.222 -1.578 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.465 5.153 -5.122 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.171 5.029 -5.612 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.238 6.495 -5.998 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.920 7.414 -3.857 1.00 1.00 H new ATOM 113 N CYS A 9 -3.469 5.572 -0.450 1.00 1.00 N ATOM 114 CA CYS A 9 -3.913 6.411 0.663 1.00 1.00 C ATOM 115 C CYS A 9 -4.677 5.632 1.710 1.00 1.00 C ATOM 116 O CYS A 9 -5.346 6.252 2.537 1.00 1.00 O ATOM 117 CB CYS A 9 -4.773 7.530 0.084 1.00 1.00 C ATOM 118 SG CYS A 9 -4.012 7.867 -1.512 1.00 1.00 S ATOM 0 H CYS A 9 -3.205 4.604 -0.268 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.040 6.816 1.174 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.813 7.221 -0.025 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.768 8.412 0.725 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.582 4.305 1.680 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.173 3.464 2.715 1.00 1.00 C HETATM 124 C TS9 A 10 -4.066 2.952 3.639 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.976 2.278 2.077 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.075 1.417 1.406 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.716 1.511 3.128 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.973 2.888 1.033 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.899 3.689 1.781 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.747 1.874 0.200 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.007 1.107 3.850 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.415 2.174 3.638 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.266 0.693 2.662 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.048 1.258 -0.365 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.340 1.239 0.858 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.408 2.399 -0.490 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.124 0.521 1.800 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.387 3.451 0.307 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.547 4.097 1.169 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.878 4.053 3.302 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.933 2.463 3.245 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.155 2.094 4.289 1.00 1.00 C HETATM 144 C BB9 A 11 -0.831 1.516 4.143 1.00 1.00 C HETATM 145 O BB9 A 11 -0.114 1.184 5.087 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.749 2.322 5.571 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.274 2.999 5.344 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.597 2.340 2.290 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.291 2.095 6.534 1.00 1.00 H new ATOM 149 N THR A 12 -0.459 1.366 2.872 1.00 1.00 N ATOM 150 CA THR A 12 0.847 0.806 2.521 1.00 1.00 C ATOM 151 C THR A 12 1.454 1.551 1.332 1.00 1.00 C ATOM 152 CB THR A 12 0.755 -0.705 2.226 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.400 -0.993 1.339 1.00 1.00 O ATOM 154 CG2 THR A 12 0.523 -1.502 3.498 1.00 1.00 C ATOM 0 H THR A 12 -1.039 1.622 2.073 1.00 1.00 H new ATOM 0 HA THR A 12 1.502 0.936 3.382 1.00 1.00 H new ATOM 0 HB THR A 12 1.698 -0.988 1.759 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.463 -2.563 3.257 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.349 -1.333 4.189 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.410 -1.182 3.963 1.00 1.00 H new HETATM 161 N BB9 A 13 2.602 1.282 0.796 1.00 1.00 N HETATM 162 CA BB9 A 13 2.879 2.105 -0.240 1.00 1.00 C HETATM 163 C BB9 A 13 4.176 1.948 -0.987 1.00 1.00 C HETATM 164 CB BB9 A 13 1.858 3.072 -0.508 1.00 1.00 C HETATM 165 SG BB9 A 13 0.608 2.855 0.599 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.270 0.560 1.067 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.885 3.823 -1.297 1.00 1.00 H new HETATM 168 N MH6 A 14 5.200 2.038 0.062 1.00 1.00 N HETATM 169 CA MH6 A 14 6.343 1.474 -0.119 1.00 1.00 C HETATM 170 C MH6 A 14 7.304 1.616 0.995 1.00 1.00 C HETATM 171 CB MH6 A 14 6.791 0.707 -1.293 1.00 1.00 C HETATM 174 N BB9 A 15 8.492 1.110 0.984 1.00 1.00 N HETATM 175 CA BB9 A 15 9.161 1.387 2.125 1.00 1.00 C HETATM 176 C BB9 A 15 10.515 0.940 2.380 1.00 1.00 C HETATM 177 O BB9 A 15 11.144 1.182 3.409 1.00 1.00 O HETATM 178 CB BB9 A 15 8.416 2.161 3.072 1.00 1.00 C HETATM 179 SG BB9 A 15 6.895 2.484 2.421 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.940 0.561 0.251 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.772 2.486 4.049 1.00 1.00 H new HETATM 181 N DHA A 16 11.015 0.230 1.364 1.00 1.00 N HETATM 182 CA DHA A 16 12.352 -0.391 1.303 1.00 1.00 C HETATM 183 CB DHA A 16 13.251 -0.399 2.277 1.00 1.00 C HETATM 184 C DHA A 16 12.626 -1.027 0.024 1.00 1.00 C HETATM 185 O DHA A 16 11.745 -0.978 -0.834 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.213 -0.889 2.127 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.028 0.084 3.228 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.393 0.182 0.557 1.00 1.00 H new HETATM 189 N NH2 A 17 13.794 -1.630 -0.176 1.00 1.00 N TER 192 NH2 A 17