USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -2.28! C(o=-2.3!,f=-2.7!) USER MOD Single : A 5 CYS SG : rot 160:sc= 0.189 USER MOD Single : A 14 CYS SG : rot -35:sc= 0.0715 USER MOD Single : A 17 ASN : amide:sc= -0.818 K(o=-0.82,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.603 -5.970 -6.738 1.00 0.00 N ATOM 2 CA CYS A 1 -6.414 -4.786 -5.853 1.00 0.00 C ATOM 3 C CYS A 1 -4.975 -4.764 -5.333 1.00 0.00 C ATOM 4 O CYS A 1 -4.480 -5.740 -4.806 1.00 0.00 O ATOM 5 CB CYS A 1 -7.383 -4.873 -4.672 1.00 0.00 C ATOM 6 SG CYS A 1 -8.221 -4.981 -3.072 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.581 -5.986 -7.092 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.945 -5.912 -7.541 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.416 -6.840 -6.199 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.610 -3.874 -6.417 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.942 -3.989 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.906 -5.739 -5.079 1.00 0.00 H new ATOM 0 HG CYS A 1 -9.508 -4.995 -3.256 1.00 0.00 H new ATOM 13 N ARG A 2 -4.300 -3.656 -5.480 1.00 0.00 N ATOM 14 CA ARG A 2 -2.893 -3.574 -4.996 1.00 0.00 C ATOM 15 C ARG A 2 -2.869 -3.653 -3.473 1.00 0.00 C ATOM 16 O ARG A 2 -3.262 -2.732 -2.784 1.00 0.00 O ATOM 17 CB ARG A 2 -2.267 -2.256 -5.453 1.00 0.00 C ATOM 18 CG ARG A 2 -1.561 -2.468 -6.795 1.00 0.00 C ATOM 19 CD ARG A 2 -0.529 -3.591 -6.656 1.00 0.00 C ATOM 20 NE ARG A 2 -1.061 -4.839 -7.276 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.521 -5.303 -8.370 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.689 -4.672 -9.500 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.187 -6.399 -8.334 1.00 0.00 N ATOM 0 H ARG A 2 -4.661 -2.806 -5.913 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.322 -4.405 -5.409 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.036 -1.490 -5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.556 -1.900 -4.707 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.289 -2.722 -7.565 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.072 -1.547 -7.110 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.405 -3.302 -7.139 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.304 -3.763 -5.604 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.845 -5.329 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.243 -3.816 -9.529 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.267 -5.035 -10.355 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.318 -6.893 -7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.609 -6.762 -9.189 1.00 0.00 H new ATOM 37 N GLN A 3 -2.411 -4.751 -2.940 1.00 0.00 N ATOM 38 CA GLN A 3 -2.360 -4.895 -1.463 1.00 0.00 C ATOM 39 C GLN A 3 -0.906 -4.811 -0.994 1.00 0.00 C ATOM 40 O GLN A 3 -0.492 -5.542 -0.118 1.00 0.00 O ATOM 41 CB GLN A 3 -2.950 -6.248 -1.062 1.00 0.00 C ATOM 42 CG GLN A 3 -2.086 -7.369 -1.640 1.00 0.00 C ATOM 43 CD GLN A 3 -1.389 -8.115 -0.501 1.00 0.00 C ATOM 44 OE1 GLN A 3 -0.224 -7.893 -0.238 1.00 0.00 O ATOM 45 NE2 GLN A 3 -2.058 -8.997 0.190 1.00 0.00 N ATOM 0 H GLN A 3 -2.070 -5.555 -3.467 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.938 -4.096 -0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.994 -6.331 0.024 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.972 -6.335 -1.430 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.703 -8.058 -2.216 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -1.346 -6.956 -2.325 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.036 -9.183 -0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.603 -9.500 0.951 1.00 0.00 H new ATOM 63 N CYS A 5 0.836 -1.387 -0.862 1.00 0.00 N ATOM 64 CA CYS A 5 1.126 0.070 -0.977 1.00 0.00 C ATOM 65 C CYS A 5 1.022 0.498 -2.442 1.00 0.00 C ATOM 66 O CYS A 5 1.933 0.303 -3.222 1.00 0.00 O ATOM 67 CB CYS A 5 2.538 0.354 -0.462 1.00 0.00 C ATOM 68 SG CYS A 5 4.330 0.564 -0.598 1.00 0.00 S ATOM 0 HA CYS A 5 0.404 0.630 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.323 1.314 0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.547 -0.393 0.332 1.00 0.00 H new ATOM 0 HG CYS A 5 4.765 1.247 0.419 1.00 0.00 H new ATOM 73 N SER A 6 -0.081 1.084 -2.821 1.00 0.00 N ATOM 74 CA SER A 6 -0.245 1.525 -4.234 1.00 0.00 C ATOM 75 C SER A 6 -0.310 3.055 -4.286 1.00 0.00 C ATOM 76 O SER A 6 -0.320 3.650 -5.345 1.00 0.00 O ATOM 77 CB SER A 6 -1.540 0.942 -4.804 1.00 0.00 C ATOM 0 H SER A 6 -0.876 1.276 -2.212 1.00 0.00 H new ATOM 0 HA SER A 6 0.602 1.175 -4.824 1.00 0.00 H new ATOM 82 N PHE A 7 -0.357 3.694 -3.149 1.00 0.00 N ATOM 83 CA PHE A 7 -0.425 5.184 -3.131 1.00 0.00 C ATOM 84 C PHE A 7 0.601 5.729 -2.135 1.00 0.00 C ATOM 85 O PHE A 7 0.322 6.634 -1.375 1.00 0.00 O ATOM 86 CB PHE A 7 -1.831 5.638 -2.714 1.00 0.00 C ATOM 87 CG PHE A 7 -2.516 4.542 -1.932 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.110 4.256 -0.623 1.00 0.00 C ATOM 89 CD2 PHE A 7 -3.556 3.810 -2.519 1.00 0.00 C ATOM 90 CE1 PHE A 7 -2.744 3.238 0.099 1.00 0.00 C ATOM 91 CE2 PHE A 7 -4.189 2.793 -1.796 1.00 0.00 C ATOM 92 CZ PHE A 7 -3.784 2.506 -0.487 1.00 0.00 C ATOM 0 H PHE A 7 -0.351 3.249 -2.231 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.206 5.564 -4.129 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.766 6.542 -2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.419 5.888 -3.597 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.308 4.820 -0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.869 4.030 -3.529 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.431 3.017 1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.991 2.229 -2.248 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.273 1.721 0.070 1.00 0.00 H new ATOM 102 N GLY A 8 1.788 5.185 -2.135 1.00 0.00 N ATOM 103 CA GLY A 8 2.833 5.673 -1.190 1.00 0.00 C ATOM 104 C GLY A 8 4.107 6.013 -1.969 1.00 0.00 C ATOM 105 O GLY A 8 4.407 5.385 -2.965 1.00 0.00 O ATOM 0 H GLY A 8 2.079 4.424 -2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.474 6.553 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.045 4.911 -0.440 1.00 0.00 H new ATOM 109 N PRO A 9 4.819 7.003 -1.491 1.00 0.00 N ATOM 110 CA PRO A 9 6.070 7.457 -2.123 1.00 0.00 C ATOM 111 C PRO A 9 7.220 6.502 -1.788 1.00 0.00 C ATOM 112 O PRO A 9 8.326 6.656 -2.267 1.00 0.00 O ATOM 113 CB PRO A 9 6.303 8.839 -1.504 1.00 0.00 C ATOM 114 CG PRO A 9 5.515 8.859 -0.173 1.00 0.00 C ATOM 115 CD PRO A 9 4.444 7.757 -0.277 1.00 0.00 C ATOM 0 HA PRO A 9 6.014 7.488 -3.211 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.365 9.012 -1.329 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.957 9.627 -2.172 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.178 8.676 0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.054 9.833 -0.011 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.444 7.117 0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.443 8.181 -0.364 1.00 0.00 H new ATOM 123 N PHE A 10 6.968 5.515 -0.973 1.00 0.00 N ATOM 124 CA PHE A 10 8.048 4.551 -0.616 1.00 0.00 C ATOM 125 C PHE A 10 7.867 3.267 -1.426 1.00 0.00 C ATOM 126 O PHE A 10 8.517 3.059 -2.431 1.00 0.00 O ATOM 127 CB PHE A 10 7.973 4.223 0.875 1.00 0.00 C ATOM 128 CG PHE A 10 8.396 5.429 1.680 1.00 0.00 C ATOM 129 CD1 PHE A 10 9.600 6.082 1.384 1.00 0.00 C ATOM 130 CD2 PHE A 10 7.586 5.893 2.723 1.00 0.00 C ATOM 131 CE1 PHE A 10 9.991 7.199 2.130 1.00 0.00 C ATOM 132 CE2 PHE A 10 7.978 7.010 3.469 1.00 0.00 C ATOM 133 CZ PHE A 10 9.181 7.664 3.173 1.00 0.00 C ATOM 0 H PHE A 10 6.063 5.334 -0.539 1.00 0.00 H new ATOM 0 HA PHE A 10 9.018 4.995 -0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.957 3.932 1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.619 3.375 1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.226 5.723 0.580 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.659 5.389 2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.918 7.703 1.901 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.353 7.368 4.273 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.483 8.526 3.749 1.00 0.00 H new ATOM 155 N PHE A 12 7.600 0.198 0.328 1.00 0.00 N ATOM 156 CA PHE A 12 8.031 -0.918 1.215 1.00 0.00 C ATOM 157 C PHE A 12 7.151 -0.935 2.468 1.00 0.00 C ATOM 158 O PHE A 12 7.261 -1.808 3.305 1.00 0.00 O ATOM 159 CB PHE A 12 9.494 -0.722 1.617 1.00 0.00 C ATOM 160 CG PHE A 12 9.613 0.478 2.525 1.00 0.00 C ATOM 161 CD1 PHE A 12 9.347 0.348 3.894 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.992 1.719 2.000 1.00 0.00 C ATOM 163 CE1 PHE A 12 9.460 1.460 4.737 1.00 0.00 C ATOM 164 CE2 PHE A 12 10.106 2.831 2.843 1.00 0.00 C ATOM 165 CZ PHE A 12 9.839 2.702 4.211 1.00 0.00 C ATOM 0 HA PHE A 12 7.930 -1.865 0.684 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.865 -1.613 2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 10.110 -0.581 0.729 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.055 -0.610 4.299 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.197 1.819 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.255 1.360 5.793 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.400 3.788 2.438 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.925 3.560 4.861 1.00 0.00 H new ATOM 175 N VAL A 13 6.272 0.024 2.600 1.00 0.00 N ATOM 176 CA VAL A 13 5.382 0.063 3.793 1.00 0.00 C ATOM 177 C VAL A 13 4.200 -0.883 3.573 1.00 0.00 C ATOM 178 O VAL A 13 3.944 -1.769 4.363 1.00 0.00 O ATOM 179 CB VAL A 13 4.864 1.487 3.996 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.922 1.523 5.200 1.00 0.00 C ATOM 181 CG2 VAL A 13 6.044 2.429 4.246 1.00 0.00 C ATOM 0 H VAL A 13 6.134 0.782 1.931 1.00 0.00 H new ATOM 0 HA VAL A 13 5.940 -0.249 4.676 1.00 0.00 H new ATOM 0 HB VAL A 13 4.325 1.806 3.104 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.554 2.539 5.343 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.080 0.853 5.024 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.460 1.203 6.092 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.675 3.444 4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.583 2.108 5.138 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.716 2.406 3.388 1.00 0.00 H new ATOM 191 N CYS A 14 3.476 -0.700 2.501 1.00 0.00 N ATOM 192 CA CYS A 14 2.311 -1.586 2.227 1.00 0.00 C ATOM 193 C CYS A 14 1.169 -1.239 3.184 1.00 0.00 C ATOM 194 O CYS A 14 0.890 -1.961 4.120 1.00 0.00 O ATOM 195 CB CYS A 14 2.721 -3.048 2.431 1.00 0.00 C ATOM 196 SG CYS A 14 3.187 -3.607 0.773 1.00 0.00 S ATOM 0 H CYS A 14 3.642 0.026 1.804 1.00 0.00 H new ATOM 0 HA CYS A 14 1.980 -1.442 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.553 -3.136 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.900 -3.640 2.836 1.00 0.00 H new ATOM 0 HG CYS A 14 2.425 -3.032 -0.109 1.00 0.00 H new ATOM 214 N GLY A 16 -1.896 -0.146 1.838 1.00 0.00 N ATOM 215 CA GLY A 16 -3.135 -0.123 1.011 1.00 0.00 C ATOM 216 C GLY A 16 -3.648 -1.551 0.821 1.00 0.00 C ATOM 217 O GLY A 16 -2.985 -2.386 0.239 1.00 0.00 O ATOM 0 HA2 GLY A 16 -3.897 0.487 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.930 0.333 0.042 1.00 0.00 H new ATOM 221 N ASN A 17 -4.823 -1.841 1.311 1.00 0.00 N ATOM 222 CA ASN A 17 -5.371 -3.218 1.157 1.00 0.00 C ATOM 223 C ASN A 17 -6.857 -3.142 0.801 1.00 0.00 C ATOM 224 O ASN A 17 -7.662 -2.639 1.559 1.00 0.00 O ATOM 225 CB ASN A 17 -5.200 -3.986 2.469 1.00 0.00 C ATOM 226 CG ASN A 17 -5.709 -5.417 2.292 1.00 0.00 C ATOM 227 OD1 ASN A 17 -6.853 -5.708 2.583 1.00 0.00 O ATOM 228 ND2 ASN A 17 -4.904 -6.330 1.824 1.00 0.00 N ATOM 0 H ASN A 17 -5.425 -1.186 1.810 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.834 -3.734 0.361 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.150 -3.996 2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.750 -3.489 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.234 -7.287 1.702 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.944 -6.087 1.580 1.00 0.00 H new