USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 103 hydrogens (95 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 2 DTY H2 : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 2 DTY H : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 3 DLY H2 : A 3 DLY N : A 2 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 5 DAL H : A 5 DAL N : A 4 DLE C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DAS H2 : A 8 DAS N : A 7 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 DAS C :(H bumps) USER MOD NoAdj-H: A 10 DTY H2 : A 10 DTY N : A 9 DLY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H2 : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 12 DIL H2 : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 159:sc= -3.48! (180deg=-4.55!) USER MOD Single : A 2 DTY OH : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 180:sc= -0.0355 USER MOD Single : A 8 DAS OD2 : rot 180:sc= 0 USER MOD Single : A 10 DTY OH : rot 130:sc= -2.51! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.036 -7.071 1.080 1.00 0.00 N ATOM 2 CA CYS A 1 1.553 -5.930 1.839 1.00 0.00 C ATOM 3 C CYS A 1 1.345 -4.763 0.872 1.00 0.00 C ATOM 4 O CYS A 1 0.421 -3.968 1.043 1.00 0.00 O ATOM 5 CB CYS A 1 2.507 -5.564 2.978 1.00 0.00 C ATOM 6 SG CYS A 1 1.562 -4.903 4.399 1.00 0.00 S ATOM 0 H1 CYS A 1 2.513 -7.737 1.720 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.234 -7.547 0.620 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.708 -6.747 0.355 1.00 0.00 H new ATOM 0 HA CYS A 1 0.604 -6.181 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.074 -6.443 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.229 -4.823 2.635 1.00 0.00 H new HETATM 12 N DTY A 2 2.218 -4.696 -0.122 1.00 0.00 N HETATM 13 CA DTY A 2 2.142 -3.640 -1.116 1.00 0.00 C HETATM 14 C DTY A 2 2.914 -2.400 -0.659 1.00 0.00 C HETATM 15 O DTY A 2 4.143 -2.409 -0.623 1.00 0.00 O HETATM 16 CB DTY A 2 2.800 -4.200 -2.379 1.00 0.00 C HETATM 17 CG DTY A 2 4.292 -4.500 -2.221 1.00 0.00 C HETATM 18 CD1 DTY A 2 4.701 -5.722 -1.727 1.00 0.00 C HETATM 19 CD2 DTY A 2 5.228 -3.550 -2.574 1.00 0.00 C HETATM 20 CE1 DTY A 2 6.106 -6.006 -1.579 1.00 0.00 C HETATM 21 CE2 DTY A 2 6.633 -3.833 -2.425 1.00 0.00 C HETATM 22 CZ DTY A 2 7.001 -5.046 -1.935 1.00 0.00 C HETATM 23 OH DTY A 2 8.328 -5.314 -1.796 1.00 0.00 O HETATM 0 HH DTY A 2 8.851 -4.539 -2.090 1.00 0.00 H new HETATM 0 HE2 DTY A 2 7.383 -3.091 -2.699 1.00 0.00 H new HETATM 0 HE1 DTY A 2 6.443 -6.967 -1.191 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.905 -2.585 -2.966 1.00 0.00 H new HETATM 0 HD1 DTY A 2 3.961 -6.472 -1.449 1.00 0.00 H new HETATM 0 HB3 DTY A 2 2.284 -5.115 -2.670 1.00 0.00 H new HETATM 0 HB2 DTY A 2 2.667 -3.487 -3.193 1.00 0.00 H new HETATM 0 HA DTY A 2 1.106 -3.343 -1.282 1.00 0.00 H new HETATM 33 N DLY A 3 2.161 -1.363 -0.324 1.00 0.00 N HETATM 34 CA DLY A 3 2.759 -0.119 0.128 1.00 0.00 C HETATM 35 C DLY A 3 1.948 1.059 -0.414 1.00 0.00 C HETATM 36 O DLY A 3 0.724 1.081 -0.298 1.00 0.00 O HETATM 37 CB DLY A 3 2.903 -0.117 1.652 1.00 0.00 C HETATM 38 CG DLY A 3 2.094 -1.253 2.281 1.00 0.00 C HETATM 39 CD DLY A 3 0.936 -0.704 3.116 1.00 0.00 C HETATM 40 CE DLY A 3 -0.284 -1.624 3.035 1.00 0.00 C HETATM 41 NZ DLY A 3 -0.316 -2.547 4.191 1.00 0.00 N HETATM 0 HZ2 DLY A 3 -1.072 -3.226 4.281 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 0.418 -2.504 4.898 1.00 0.00 H new HETATM 0 HG3 DLY A 3 1.706 -1.905 1.498 1.00 0.00 H new HETATM 0 HG2 DLY A 3 2.744 -1.862 2.910 1.00 0.00 H new HETATM 0 HE3 DLY A 3 -1.196 -1.027 3.014 1.00 0.00 H new HETATM 0 HE2 DLY A 3 -0.255 -2.195 2.107 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.249 -0.601 4.155 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.669 0.292 2.763 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.954 -0.222 1.922 1.00 0.00 H new HETATM 0 HB2 DLY A 3 2.565 0.839 2.051 1.00 0.00 H new HETATM 0 HA DLY A 3 3.770 -0.018 -0.266 1.00 0.00 H new HETATM 0 H DLY A 3 1.327 -1.344 -0.911 1.00 0.00 H new HETATM 54 N DLE A 4 2.663 2.011 -0.997 1.00 0.00 N HETATM 55 CA DLE A 4 2.025 3.189 -1.558 1.00 0.00 C HETATM 56 CB DLE A 4 1.646 2.947 -3.020 1.00 0.00 C HETATM 57 CG DLE A 4 1.472 1.485 -3.436 1.00 0.00 C HETATM 58 CD1 DLE A 4 2.808 0.741 -3.393 1.00 0.00 C HETATM 59 CD2 DLE A 4 0.800 1.380 -4.807 1.00 0.00 C HETATM 60 C DLE A 4 2.934 4.403 -1.351 1.00 0.00 C HETATM 61 O DLE A 4 4.153 4.263 -1.265 1.00 0.00 O HETATM 0 HD23 DLE A 4 -0.182 1.851 -4.768 1.00 0.00 H new HETATM 0 HD22 DLE A 4 1.414 1.884 -5.553 1.00 0.00 H new HETATM 0 HD21 DLE A 4 0.689 0.330 -5.078 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.512 1.217 -4.076 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.209 0.771 -2.380 1.00 0.00 H new HETATM 0 HD11 DLE A 4 2.657 -0.296 -3.693 1.00 0.00 H new HETATM 0 HG DLE A 4 0.811 1.002 -2.717 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.715 3.475 -3.225 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.413 3.395 -3.652 1.00 0.00 H new HETATM 0 HA DLE A 4 1.089 3.399 -1.040 1.00 0.00 H new HETATM 73 N DAL A 5 2.304 5.567 -1.276 1.00 0.00 N HETATM 74 CA DAL A 5 3.040 6.804 -1.080 1.00 0.00 C HETATM 75 CB DAL A 5 4.041 6.628 0.064 1.00 0.00 C HETATM 76 C DAL A 5 2.053 7.943 -0.822 1.00 0.00 C HETATM 77 O DAL A 5 0.840 7.744 -0.876 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.506 6.375 0.980 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.738 5.827 -0.182 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.593 7.556 0.211 1.00 0.00 H new HETATM 0 HA DAL A 5 3.610 7.058 -1.974 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.591 5.507 -2.003 1.00 0.00 H new HETATM 83 N DGL A 6 2.609 9.114 -0.544 1.00 0.00 N HETATM 84 CA DGL A 6 1.793 10.286 -0.277 1.00 0.00 C HETATM 85 C DGL A 6 0.559 9.898 0.540 1.00 0.00 C HETATM 86 O DGL A 6 -0.547 9.830 0.007 1.00 0.00 O HETATM 87 CB DGL A 6 2.605 11.369 0.436 1.00 0.00 C HETATM 88 CG DGL A 6 2.326 12.748 -0.163 1.00 0.00 C HETATM 89 CD DGL A 6 3.219 13.814 0.474 1.00 0.00 C HETATM 90 OE1 DGL A 6 2.777 14.956 0.673 1.00 0.00 O HETATM 91 OE2 DGL A 6 4.413 13.422 0.764 1.00 0.00 O HETATM 0 HG3 DGL A 6 2.496 12.722 -1.239 1.00 0.00 H new HETATM 0 HG2 DGL A 6 1.278 13.009 -0.012 1.00 0.00 H new HETATM 0 HE2 DGL A 6 4.913 14.164 1.162 1.00 0.00 H new HETATM 0 HB3 DGL A 6 2.358 11.373 1.498 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.668 11.143 0.357 1.00 0.00 H new HETATM 0 HA DGL A 6 1.459 10.697 -1.230 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.472 9.205 -1.081 1.00 0.00 H new ATOM 99 N GLY A 7 0.791 9.655 1.822 1.00 0.00 N ATOM 100 CA GLY A 7 -0.288 9.275 2.718 1.00 0.00 C ATOM 101 C GLY A 7 -0.363 7.755 2.874 1.00 0.00 C ATOM 102 O GLY A 7 -0.506 7.247 3.985 1.00 0.00 O ATOM 0 H GLY A 7 1.710 9.714 2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.135 9.737 3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.235 9.652 2.332 1.00 0.00 H new HETATM 106 N DAS A 8 -0.265 7.071 1.743 1.00 0.00 N HETATM 107 CA DAS A 8 -0.319 5.620 1.740 1.00 0.00 C HETATM 108 C DAS A 8 -0.704 5.132 0.341 1.00 0.00 C HETATM 109 O DAS A 8 -0.392 5.782 -0.655 1.00 0.00 O HETATM 110 CB DAS A 8 1.042 5.016 2.092 1.00 0.00 C HETATM 111 CG DAS A 8 2.113 6.030 2.497 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.242 7.101 1.886 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.846 5.678 3.499 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.503 6.381 3.687 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.908 4.306 2.908 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.405 4.450 1.234 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.054 5.309 2.482 1.00 0.00 H new HETATM 0 H DAS A 8 -0.470 7.591 0.890 1.00 0.00 H new HETATM 119 N DLY A 9 -1.377 3.990 0.311 1.00 0.00 N HETATM 120 CA DLY A 9 -1.807 3.407 -0.948 1.00 0.00 C HETATM 121 C DLY A 9 -2.722 2.213 -0.667 1.00 0.00 C HETATM 122 O DLY A 9 -3.933 2.373 -0.528 1.00 0.00 O HETATM 123 CB DLY A 9 -2.445 4.474 -1.841 1.00 0.00 C HETATM 124 CG DLY A 9 -1.724 4.564 -3.187 1.00 0.00 C HETATM 125 CD DLY A 9 -1.766 3.223 -3.923 1.00 0.00 C HETATM 126 CE DLY A 9 -3.202 2.716 -4.058 1.00 0.00 C HETATM 127 NZ DLY A 9 -4.113 3.828 -4.411 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -5.109 3.650 -4.537 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.744 4.772 -4.528 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.189 5.335 -3.802 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.688 4.864 -3.029 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -3.250 1.942 -4.824 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.522 2.259 -3.122 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.321 3.333 -4.912 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.167 2.489 -3.384 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.497 4.237 -2.003 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.410 5.441 -1.340 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.950 3.028 -1.505 1.00 0.00 H new HETATM 0 H DLY A 9 -1.694 3.589 1.194 1.00 0.00 H new HETATM 140 N DTY A 10 -2.106 1.043 -0.590 1.00 0.00 N HETATM 141 CA DTY A 10 -2.849 -0.178 -0.327 1.00 0.00 C HETATM 142 C DTY A 10 -1.932 -1.402 -0.387 1.00 0.00 C HETATM 143 O DTY A 10 -0.844 -1.394 0.185 1.00 0.00 O HETATM 144 CB DTY A 10 -3.402 -0.038 1.092 1.00 0.00 C HETATM 145 CG DTY A 10 -2.715 1.048 1.923 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.473 1.934 2.662 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.338 1.141 1.934 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.827 2.956 3.444 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.692 2.162 2.716 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.468 3.020 3.433 1.00 0.00 C HETATM 151 OH DTY A 10 -0.858 3.985 4.171 1.00 0.00 O HETATM 0 HH DTY A 10 -0.157 3.580 4.723 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.395 2.246 2.734 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.413 3.662 4.031 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.740 0.441 1.350 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.560 1.860 2.654 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.468 0.182 1.035 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.301 -0.994 1.606 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.635 -0.317 -1.070 1.00 0.00 H new HETATM 0 H DTY A 10 -1.105 1.000 -0.781 1.00 0.00 H new HETATM 161 N DTY A 11 -2.407 -2.424 -1.084 1.00 0.00 N HETATM 162 CA DTY A 11 -1.643 -3.652 -1.225 1.00 0.00 C HETATM 163 C DTY A 11 -2.457 -4.860 -0.755 1.00 0.00 C HETATM 164 O DTY A 11 -3.632 -4.992 -1.096 1.00 0.00 O HETATM 165 CB DTY A 11 -1.353 -3.798 -2.719 1.00 0.00 C HETATM 166 CG DTY A 11 -1.578 -5.211 -3.262 1.00 0.00 C HETATM 167 CD1 DTY A 11 -0.500 -6.032 -3.519 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.861 -5.665 -3.494 1.00 0.00 C HETATM 169 CE1 DTY A 11 -0.711 -7.361 -4.029 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.073 -6.995 -4.005 1.00 0.00 C HETATM 171 CZ DTY A 11 -1.988 -7.777 -4.248 1.00 0.00 C HETATM 172 OH DTY A 11 -2.187 -9.033 -4.729 1.00 0.00 O HETATM 0 HH DTY A 11 -3.148 -9.194 -4.835 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.081 -7.366 -4.193 1.00 0.00 H new HETATM 0 HE1 DTY A 11 0.133 -8.019 -4.235 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -3.714 -5.017 -3.290 1.00 0.00 H new HETATM 0 HD1 DTY A 11 0.513 -5.674 -3.336 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -1.986 -3.103 -3.271 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.320 -3.508 -2.908 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.734 -3.610 -0.625 1.00 0.00 H new HETATM 182 N DIL A 12 -1.800 -5.709 0.021 1.00 0.00 N HETATM 183 CA DIL A 12 -2.447 -6.902 0.541 1.00 0.00 C HETATM 184 C DIL A 12 -1.458 -7.673 1.417 1.00 0.00 C HETATM 185 O DIL A 12 -0.655 -8.457 0.912 1.00 0.00 O HETATM 186 CB DIL A 12 -3.748 -6.536 1.257 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.287 -7.725 2.056 1.00 0.00 C HETATM 188 CG2 DIL A 12 -3.562 -5.295 2.132 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.036 -9.040 1.318 1.00 0.00 C HETATM 0 HG23 DIL A 12 -2.794 -5.489 2.881 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.257 -4.454 1.510 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -4.502 -5.056 2.630 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -3.809 -7.756 3.035 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -5.356 -7.598 2.227 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -4.536 -9.015 0.350 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -2.965 -9.176 1.170 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -4.429 -9.869 1.907 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.495 -6.289 0.503 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.735 -7.566 -0.274 1.00 0.00 H new HETATM 0 H DIL A 12 -0.830 -5.508 0.264 1.00 0.00 H new HETATM 201 N DCY A 13 -1.548 -7.423 2.715 1.00 0.00 N HETATM 202 CA DCY A 13 -0.671 -8.084 3.667 1.00 0.00 C HETATM 203 C DCY A 13 0.657 -8.383 2.968 1.00 0.00 C HETATM 204 O DCY A 13 1.629 -8.773 3.615 1.00 0.00 O HETATM 205 CB DCY A 13 -0.475 -7.245 4.931 1.00 0.00 C HETATM 206 SG DCY A 13 -0.321 -5.475 4.491 1.00 0.00 S HETATM 0 HB3 DCY A 13 -1.318 -7.388 5.607 1.00 0.00 H new HETATM 0 HB2 DCY A 13 0.418 -7.575 5.462 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.125 -9.018 3.997 1.00 0.00 H new HETATM 0 H2 DCY A 13 -2.487 -7.142 2.997 1.00 0.00 H new TER 212 DCY A 13