USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 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 Single : A 6 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc=-0.00964 F(o=-1.7,f=-0.0096) USER MOD Single : A 14 ASN : amide:sc= -0.0934 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.133 -18.069 -0.477 1.00 0.00 N ATOM 64 CA ALA A 5 -2.118 -17.047 -0.017 1.00 0.00 C ATOM 65 C ALA A 5 -2.431 -16.060 -1.129 1.00 0.00 C ATOM 66 O ALA A 5 -3.562 -15.711 -1.356 1.00 0.00 O ATOM 67 CB ALA A 5 -1.430 -16.298 1.118 1.00 0.00 C ATOM 0 HA ALA A 5 -3.053 -17.518 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.099 -15.529 1.505 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.180 -16.997 1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.518 -15.831 0.746 1.00 0.00 H new ATOM 73 N THR A 6 -1.429 -15.591 -1.806 1.00 0.00 N ATOM 74 CA THR A 6 -1.658 -14.594 -2.884 1.00 0.00 C ATOM 75 C THR A 6 -2.735 -15.088 -3.850 1.00 0.00 C ATOM 76 O THR A 6 -3.625 -14.347 -4.217 1.00 0.00 O ATOM 77 CB THR A 6 -0.298 -14.469 -3.561 1.00 0.00 C ATOM 78 OG1 THR A 6 0.026 -15.700 -4.190 1.00 0.00 O ATOM 79 CG2 THR A 6 0.753 -14.144 -2.496 1.00 0.00 C ATOM 0 H THR A 6 -0.455 -15.855 -1.660 1.00 0.00 H new ATOM 0 HA THR A 6 -2.018 -13.634 -2.515 1.00 0.00 H new ATOM 0 HB THR A 6 -0.322 -13.677 -4.310 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.899 -15.624 -4.628 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.732 -14.052 -2.967 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.496 -13.205 -2.006 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.780 -14.944 -1.756 1.00 0.00 H new ATOM 87 N CYS A 7 -2.703 -16.332 -4.241 1.00 0.00 N ATOM 88 CA CYS A 7 -3.779 -16.820 -5.146 1.00 0.00 C ATOM 89 C CYS A 7 -5.123 -16.483 -4.497 1.00 0.00 C ATOM 90 O CYS A 7 -6.023 -15.961 -5.122 1.00 0.00 O ATOM 91 CB CYS A 7 -3.582 -18.333 -5.238 1.00 0.00 C ATOM 92 SG CYS A 7 -2.349 -18.702 -6.510 1.00 0.00 S ATOM 0 H CYS A 7 -1.995 -17.018 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.752 -16.369 -6.138 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.257 -18.728 -4.275 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.527 -18.820 -5.480 1.00 0.00 H new ATOM 0 HG CYS A 7 -2.178 -19.988 -6.588 1.00 0.00 H new ATOM 97 N ALA A 8 -5.236 -16.757 -3.225 1.00 0.00 N ATOM 98 CA ALA A 8 -6.488 -16.438 -2.481 1.00 0.00 C ATOM 99 C ALA A 8 -6.547 -14.943 -2.219 1.00 0.00 C ATOM 100 O ALA A 8 -7.490 -14.260 -2.544 1.00 0.00 O ATOM 101 CB ALA A 8 -6.304 -17.140 -1.144 1.00 0.00 C ATOM 0 H ALA A 8 -4.505 -17.194 -2.664 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.387 -16.739 -3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.179 -16.965 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.184 -18.211 -1.309 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.417 -16.748 -0.646 1.00 0.00 H new ATOM 107 N THR A 9 -5.500 -14.465 -1.631 1.00 0.00 N ATOM 108 CA THR A 9 -5.360 -13.034 -1.295 1.00 0.00 C ATOM 109 C THR A 9 -5.526 -12.190 -2.558 1.00 0.00 C ATOM 110 O THR A 9 -5.743 -10.998 -2.512 1.00 0.00 O ATOM 111 CB THR A 9 -3.944 -12.962 -0.730 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.964 -13.384 0.629 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.380 -11.538 -0.810 1.00 0.00 C ATOM 0 H THR A 9 -4.699 -15.035 -1.357 1.00 0.00 H new ATOM 0 HA THR A 9 -6.103 -12.655 -0.593 1.00 0.00 H new ATOM 0 HB THR A 9 -3.304 -13.614 -1.324 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.057 -13.342 0.998 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.370 -11.523 -0.399 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.353 -11.215 -1.851 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.015 -10.862 -0.237 1.00 0.00 H new ATOM 121 N GLN A 10 -5.415 -12.790 -3.695 1.00 0.00 N ATOM 122 CA GLN A 10 -5.560 -11.997 -4.934 1.00 0.00 C ATOM 123 C GLN A 10 -6.851 -11.182 -4.841 1.00 0.00 C ATOM 124 O GLN A 10 -6.941 -10.080 -5.346 1.00 0.00 O ATOM 125 CB GLN A 10 -5.640 -13.022 -6.066 1.00 0.00 C ATOM 126 CG GLN A 10 -5.202 -12.367 -7.376 1.00 0.00 C ATOM 127 CD GLN A 10 -3.679 -12.447 -7.507 1.00 0.00 C ATOM 128 OE1 GLN A 10 -2.947 -12.558 -6.431 1.00 0.00 O flip ATOM 129 NE2 GLN A 10 -3.149 -12.407 -8.600 1.00 0.00 N flip ATOM 0 H GLN A 10 -5.232 -13.785 -3.824 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.737 -11.302 -5.098 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.002 -13.877 -5.843 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.658 -13.400 -6.158 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.676 -12.867 -8.220 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.525 -11.326 -7.399 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.720 -12.320 -9.441 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.133 -12.460 -8.677 1.00 0.00 H new ATOM 138 N ARG A 11 -7.848 -11.711 -4.179 1.00 0.00 N ATOM 139 CA ARG A 11 -9.126 -10.956 -4.037 1.00 0.00 C ATOM 140 C ARG A 11 -9.017 -9.934 -2.896 1.00 0.00 C ATOM 141 O ARG A 11 -9.376 -8.788 -3.057 1.00 0.00 O ATOM 142 CB ARG A 11 -10.204 -12.004 -3.734 1.00 0.00 C ATOM 143 CG ARG A 11 -9.889 -12.741 -2.432 1.00 0.00 C ATOM 144 CD ARG A 11 -10.576 -12.031 -1.263 1.00 0.00 C ATOM 145 NE ARG A 11 -11.940 -12.631 -1.202 1.00 0.00 N ATOM 146 CZ ARG A 11 -12.928 -11.972 -0.656 1.00 0.00 C ATOM 147 NH1 ARG A 11 -12.724 -10.794 -0.127 1.00 0.00 N ATOM 148 NH2 ARG A 11 -14.124 -12.496 -0.634 1.00 0.00 N ATOM 0 H ARG A 11 -7.832 -12.628 -3.733 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.367 -10.396 -4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.178 -11.520 -3.658 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.266 -12.717 -4.556 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.231 -13.774 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.811 -12.771 -2.270 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.033 -12.187 -0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.624 -10.955 -1.427 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.103 -13.561 -1.589 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.790 -10.384 -0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.499 -10.284 0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.285 -13.417 -1.042 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.897 -11.984 -0.209 1.00 0.00 H new ATOM 162 N LEU A 12 -8.525 -10.327 -1.747 1.00 0.00 N ATOM 163 CA LEU A 12 -8.400 -9.353 -0.624 1.00 0.00 C ATOM 164 C LEU A 12 -7.251 -8.430 -0.872 1.00 0.00 C ATOM 165 O LEU A 12 -7.211 -7.333 -0.361 1.00 0.00 O ATOM 166 CB LEU A 12 -8.258 -10.194 0.665 1.00 0.00 C ATOM 167 CG LEU A 12 -6.819 -10.239 1.218 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.867 -10.683 0.142 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.366 -8.886 1.713 1.00 0.00 C ATOM 0 H LEU A 12 -8.207 -11.274 -1.541 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.270 -8.704 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.919 -9.786 1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.593 -11.212 0.464 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.819 -10.942 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.853 -10.712 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.148 -11.677 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.908 -9.982 -0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.348 -8.960 2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.395 -8.170 0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.028 -8.550 2.511 1.00 0.00 H new ATOM 181 N ALA A 13 -6.328 -8.826 -1.674 1.00 0.00 N ATOM 182 CA ALA A 13 -5.213 -7.916 -1.960 1.00 0.00 C ATOM 183 C ALA A 13 -5.800 -6.544 -2.167 1.00 0.00 C ATOM 184 O ALA A 13 -5.332 -5.552 -1.658 1.00 0.00 O ATOM 185 CB ALA A 13 -4.642 -8.434 -3.259 1.00 0.00 C ATOM 0 H ALA A 13 -6.296 -9.732 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.458 -7.865 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.797 -7.814 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.308 -9.463 -3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.409 -8.399 -4.033 1.00 0.00 H new ATOM 191 N ASN A 14 -6.889 -6.547 -2.865 1.00 0.00 N ATOM 192 CA ASN A 14 -7.655 -5.322 -3.136 1.00 0.00 C ATOM 193 C ASN A 14 -8.014 -4.641 -1.822 1.00 0.00 C ATOM 194 O ASN A 14 -7.814 -3.462 -1.623 1.00 0.00 O ATOM 195 CB ASN A 14 -8.914 -5.873 -3.781 1.00 0.00 C ATOM 196 CG ASN A 14 -8.638 -6.239 -5.235 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.780 -5.422 -6.122 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.246 -7.452 -5.515 1.00 0.00 N ATOM 0 H ASN A 14 -7.293 -7.389 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.123 -4.590 -3.744 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.257 -6.752 -3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.713 -5.133 -3.729 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.058 -7.717 -6.482 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.128 -8.135 -4.767 1.00 0.00 H new ATOM 205 N PHE A 15 -8.545 -5.417 -0.929 1.00 0.00 N ATOM 206 CA PHE A 15 -8.947 -4.912 0.403 1.00 0.00 C ATOM 207 C PHE A 15 -7.758 -4.202 1.041 1.00 0.00 C ATOM 208 O PHE A 15 -7.892 -3.240 1.770 1.00 0.00 O ATOM 209 CB PHE A 15 -9.358 -6.216 1.126 1.00 0.00 C ATOM 210 CG PHE A 15 -8.825 -6.357 2.530 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.708 -5.271 3.391 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.489 -7.632 2.975 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.242 -5.468 4.695 1.00 0.00 C ATOM 214 CE2 PHE A 15 -8.032 -7.842 4.268 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.905 -6.756 5.138 1.00 0.00 C ATOM 0 H PHE A 15 -8.722 -6.411 -1.073 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.751 -4.176 0.417 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.446 -6.269 1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -9.015 -7.066 0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.976 -4.280 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.586 -8.472 2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.141 -4.626 5.363 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.776 -8.838 4.600 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.549 -6.907 6.146 1.00 0.00 H new ATOM 225 N LEU A 16 -6.596 -4.687 0.768 1.00 0.00 N ATOM 226 CA LEU A 16 -5.370 -4.096 1.353 1.00 0.00 C ATOM 227 C LEU A 16 -4.703 -3.083 0.422 1.00 0.00 C ATOM 228 O LEU A 16 -4.376 -1.983 0.823 1.00 0.00 O ATOM 229 CB LEU A 16 -4.503 -5.326 1.512 1.00 0.00 C ATOM 230 CG LEU A 16 -5.144 -6.237 2.540 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.200 -7.391 2.873 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.467 -5.446 3.808 1.00 0.00 C ATOM 0 H LEU A 16 -6.435 -5.484 0.152 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.555 -3.536 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.401 -5.844 0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.499 -5.043 1.830 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.069 -6.642 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.667 -8.042 3.612 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.990 -7.962 1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.268 -6.994 3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.927 -6.107 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.548 -5.029 4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.156 -4.637 3.566 1.00 0.00 H new ATOM 244 N VAL A 17 -4.490 -3.438 -0.808 1.00 0.00 N ATOM 245 CA VAL A 17 -3.835 -2.489 -1.743 1.00 0.00 C ATOM 246 C VAL A 17 -4.740 -1.277 -1.926 1.00 0.00 C ATOM 247 O VAL A 17 -4.288 -0.155 -2.043 1.00 0.00 O ATOM 248 CB VAL A 17 -3.640 -3.286 -3.028 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.621 -4.393 -2.756 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.964 -3.924 -3.445 1.00 0.00 C ATOM 0 H VAL A 17 -4.740 -4.343 -1.207 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.878 -2.102 -1.392 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.291 -2.628 -3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.466 -4.976 -3.664 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.676 -3.949 -2.445 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.994 -5.044 -1.965 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.820 -4.493 -4.364 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.311 -4.591 -2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.707 -3.144 -3.613 1.00 0.00 H new ATOM 260 N ARG A 18 -6.020 -1.498 -1.906 1.00 0.00 N ATOM 261 CA ARG A 18 -6.976 -0.376 -2.027 1.00 0.00 C ATOM 262 C ARG A 18 -7.026 0.359 -0.685 1.00 0.00 C ATOM 263 O ARG A 18 -7.462 1.489 -0.591 1.00 0.00 O ATOM 264 CB ARG A 18 -8.307 -1.056 -2.330 1.00 0.00 C ATOM 265 CG ARG A 18 -9.327 -0.017 -2.797 1.00 0.00 C ATOM 266 CD ARG A 18 -9.291 0.081 -4.323 1.00 0.00 C ATOM 267 NE ARG A 18 -9.132 1.534 -4.609 1.00 0.00 N ATOM 268 CZ ARG A 18 -9.044 1.954 -5.843 1.00 0.00 C ATOM 269 NH1 ARG A 18 -9.102 1.102 -6.831 1.00 0.00 N ATOM 270 NH2 ARG A 18 -8.897 3.227 -6.090 1.00 0.00 N ATOM 0 H ARG A 18 -6.447 -2.419 -1.810 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.715 0.354 -2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.170 -1.816 -3.099 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.676 -1.566 -1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.326 -0.297 -2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.103 0.953 -2.354 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.464 -0.496 -4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.206 -0.311 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.092 2.203 -3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.216 0.107 -6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.033 1.432 -7.794 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.851 3.894 -5.320 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.828 3.555 -7.053 1.00 0.00 H new