USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 Set 1.1: A 13 SER OG : rot 170:sc= 0.1 USER MOD Set 1.2: A 17 LYS NZ :NH3+ -122:sc= -0.737 (180deg=-2.74!) USER MOD Single : A 7 HIS : no HD1:sc= -0.829 K(o=-0.83,f=-2.1!) USER MOD Single : A 10 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.036) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -0.057 F(o=-0.61,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.827 0.829 3.434 1.00 0.00 N ATOM 54 CA LEU A 4 -7.912 -0.308 3.523 1.00 0.00 C ATOM 55 C LEU A 4 -7.247 -0.562 2.173 1.00 0.00 C ATOM 56 O LEU A 4 -6.098 -1.000 2.111 1.00 0.00 O ATOM 57 CB LEU A 4 -8.682 -1.558 3.961 1.00 0.00 C ATOM 58 CG LEU A 4 -7.722 -2.745 4.102 1.00 0.00 C ATOM 59 CD1 LEU A 4 -6.701 -2.466 5.211 1.00 0.00 C ATOM 60 CD2 LEU A 4 -8.524 -4.002 4.454 1.00 0.00 C ATOM 0 HA LEU A 4 -7.140 -0.080 4.258 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.184 -1.371 4.910 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.457 -1.792 3.231 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.193 -2.893 3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.023 -3.315 5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.130 -1.571 4.963 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.223 -2.313 6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.846 -4.850 4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.052 -3.845 5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.245 -4.207 3.663 1.00 0.00 H new ATOM 72 N ILE A 5 -7.976 -0.289 1.097 1.00 0.00 N ATOM 73 CA ILE A 5 -7.445 -0.495 -0.243 1.00 0.00 C ATOM 74 C ILE A 5 -6.403 0.565 -0.599 1.00 0.00 C ATOM 75 O ILE A 5 -5.401 0.271 -1.250 1.00 0.00 O ATOM 76 CB ILE A 5 -8.580 -0.478 -1.274 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.831 -1.119 -0.667 1.00 0.00 C ATOM 78 CG2 ILE A 5 -8.157 -1.267 -2.516 1.00 0.00 C ATOM 79 CD1 ILE A 5 -10.926 -1.208 -1.732 1.00 0.00 C ATOM 0 H ILE A 5 -8.929 0.073 1.126 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.958 -1.470 -0.260 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.797 0.553 -1.555 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.596 -2.114 -0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.180 -0.529 0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.965 -1.254 -3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.267 -0.812 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.938 -2.297 -2.235 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.817 -1.664 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.168 -0.207 -2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.574 -1.816 -2.565 1.00 0.00 H new ATOM 91 N PRO A 6 -6.628 1.778 -0.187 1.00 0.00 N ATOM 92 CA PRO A 6 -5.700 2.916 -0.460 1.00 0.00 C ATOM 93 C PRO A 6 -4.321 2.681 0.148 1.00 0.00 C ATOM 94 O PRO A 6 -3.336 3.295 -0.261 1.00 0.00 O ATOM 95 CB PRO A 6 -6.389 4.130 0.185 1.00 0.00 C ATOM 96 CG PRO A 6 -7.807 3.714 0.423 1.00 0.00 C ATOM 97 CD PRO A 6 -7.792 2.197 0.588 1.00 0.00 C ATOM 0 HA PRO A 6 -5.524 3.051 -1.527 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.900 4.406 1.119 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.341 5.000 -0.469 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.209 4.197 1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.443 4.007 -0.413 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.701 1.909 1.635 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.709 1.744 0.211 1.00 0.00 H new ATOM 105 N HIS A 7 -4.265 1.788 1.127 1.00 0.00 N ATOM 106 CA HIS A 7 -3.005 1.472 1.793 1.00 0.00 C ATOM 107 C HIS A 7 -2.192 0.491 0.956 1.00 0.00 C ATOM 108 O HIS A 7 -0.984 0.654 0.791 1.00 0.00 O ATOM 109 CB HIS A 7 -3.280 0.867 3.171 1.00 0.00 C ATOM 110 CG HIS A 7 -1.980 0.467 3.814 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.773 1.048 3.463 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.684 -0.456 4.787 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.186 0.475 4.214 1.00 0.00 C ATOM 114 NE2 HIS A 7 -0.316 -0.448 5.037 1.00 0.00 N ATOM 0 H HIS A 7 -5.072 1.271 1.477 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.434 2.393 1.910 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.801 1.589 3.799 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.932 -0.001 3.075 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -2.404 -1.091 5.282 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.234 0.731 4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.194 -1.024 5.706 1.00 0.00 H new ATOM 122 N ALA A 8 -2.863 -0.529 0.430 1.00 0.00 N ATOM 123 CA ALA A 8 -2.192 -1.530 -0.386 1.00 0.00 C ATOM 124 C ALA A 8 -1.632 -0.899 -1.653 1.00 0.00 C ATOM 125 O ALA A 8 -0.582 -1.301 -2.151 1.00 0.00 O ATOM 126 CB ALA A 8 -3.172 -2.644 -0.757 1.00 0.00 C ATOM 0 H ALA A 8 -3.864 -0.682 0.554 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.368 -1.950 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.662 -3.389 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.548 -3.115 0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.005 -2.223 -1.319 1.00 0.00 H new ATOM 132 N ILE A 9 -2.346 0.093 -2.167 1.00 0.00 N ATOM 133 CA ILE A 9 -1.924 0.782 -3.378 1.00 0.00 C ATOM 134 C ILE A 9 -0.696 1.643 -3.106 1.00 0.00 C ATOM 135 O ILE A 9 -0.035 2.109 -4.034 1.00 0.00 O ATOM 136 CB ILE A 9 -3.063 1.660 -3.900 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.234 0.773 -4.328 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.575 2.473 -5.101 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.467 1.643 -4.586 1.00 0.00 C ATOM 0 H ILE A 9 -3.218 0.438 -1.765 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.667 0.035 -4.129 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.388 2.338 -3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.973 0.218 -5.229 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.450 0.039 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.388 3.098 -5.472 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.740 3.105 -4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.249 1.796 -5.890 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.301 1.011 -4.891 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.732 2.178 -3.674 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.247 2.360 -5.377 1.00 0.00 H new ATOM 151 N ASN A 10 -0.395 1.852 -1.827 1.00 0.00 N ATOM 152 CA ASN A 10 0.756 2.663 -1.443 1.00 0.00 C ATOM 153 C ASN A 10 1.994 1.789 -1.260 1.00 0.00 C ATOM 154 O ASN A 10 3.055 2.076 -1.815 1.00 0.00 O ATOM 155 CB ASN A 10 0.458 3.406 -0.139 1.00 0.00 C ATOM 156 CG ASN A 10 1.697 4.163 0.326 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.876 5.332 -0.016 1.00 0.00 O ATOM 158 ND2 ASN A 10 2.569 3.564 1.089 1.00 0.00 N ATOM 0 H ASN A 10 -0.928 1.474 -1.044 1.00 0.00 H new ATOM 0 HA ASN A 10 0.949 3.383 -2.238 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.368 4.101 -0.288 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.145 2.698 0.629 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.401 4.064 1.403 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.419 2.595 1.372 1.00 0.00 H new ATOM 165 N ALA A 11 1.853 0.726 -0.477 1.00 0.00 N ATOM 166 CA ALA A 11 2.968 -0.179 -0.224 1.00 0.00 C ATOM 167 C ALA A 11 3.673 -0.543 -1.527 1.00 0.00 C ATOM 168 O ALA A 11 4.824 -0.978 -1.519 1.00 0.00 O ATOM 169 CB ALA A 11 2.465 -1.451 0.459 1.00 0.00 C ATOM 0 H ALA A 11 0.984 0.470 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 11 3.678 0.327 0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.305 -2.121 0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.991 -1.193 1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.740 -1.948 -0.186 1.00 0.00 H new ATOM 175 N VAL A 12 2.973 -0.363 -2.639 1.00 0.00 N ATOM 176 CA VAL A 12 3.536 -0.676 -3.946 1.00 0.00 C ATOM 177 C VAL A 12 4.721 0.227 -4.253 1.00 0.00 C ATOM 178 O VAL A 12 5.440 0.016 -5.228 1.00 0.00 O ATOM 179 CB VAL A 12 2.467 -0.523 -5.031 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.095 -0.742 -6.409 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.362 -1.560 -4.803 1.00 0.00 C ATOM 0 H VAL A 12 2.019 -0.004 -2.663 1.00 0.00 H new ATOM 0 HA VAL A 12 3.884 -1.709 -3.931 1.00 0.00 H new ATOM 0 HB VAL A 12 2.044 0.480 -4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.331 -0.632 -7.179 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.882 -0.006 -6.571 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.520 -1.744 -6.460 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.599 -1.454 -5.574 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.788 -2.562 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.912 -1.403 -3.823 1.00 0.00 H new ATOM 191 N SER A 13 4.922 1.232 -3.411 1.00 0.00 N ATOM 192 CA SER A 13 6.027 2.151 -3.585 1.00 0.00 C ATOM 193 C SER A 13 7.199 1.711 -2.732 1.00 0.00 C ATOM 194 O SER A 13 8.344 2.061 -3.009 1.00 0.00 O ATOM 195 CB SER A 13 5.605 3.570 -3.201 1.00 0.00 C ATOM 196 OG SER A 13 6.553 4.496 -3.716 1.00 0.00 O ATOM 0 H SER A 13 4.332 1.427 -2.602 1.00 0.00 H new ATOM 0 HA SER A 13 6.325 2.148 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.614 3.787 -3.599 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.541 3.662 -2.117 1.00 0.00 H new ATOM 0 HG SER A 13 6.208 5.408 -3.615 1.00 0.00 H new ATOM 202 N ALA A 14 6.914 0.934 -1.692 1.00 0.00 N ATOM 203 CA ALA A 14 7.972 0.462 -0.823 1.00 0.00 C ATOM 204 C ALA A 14 8.752 -0.627 -1.499 1.00 0.00 C ATOM 205 O ALA A 14 9.958 -0.733 -1.334 1.00 0.00 O ATOM 206 CB ALA A 14 7.415 -0.020 0.517 1.00 0.00 C ATOM 0 H ALA A 14 5.976 0.625 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 14 8.643 1.297 -0.620 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.233 -0.368 1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.899 0.802 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.715 -0.838 0.347 1.00 0.00 H new ATOM 212 N ILE A 15 8.075 -1.397 -2.299 1.00 0.00 N ATOM 213 CA ILE A 15 8.737 -2.429 -3.048 1.00 0.00 C ATOM 214 C ILE A 15 9.801 -1.770 -3.892 1.00 0.00 C ATOM 215 O ILE A 15 11.000 -1.994 -3.730 1.00 0.00 O ATOM 216 CB ILE A 15 7.688 -3.080 -3.925 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.279 -3.523 -5.274 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.588 -2.049 -4.140 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.371 -4.581 -5.904 1.00 0.00 C ATOM 0 H ILE A 15 7.068 -1.332 -2.451 1.00 0.00 H new ATOM 0 HA ILE A 15 9.202 -3.180 -2.409 1.00 0.00 H new ATOM 0 HB ILE A 15 7.299 -3.977 -3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.374 -2.666 -5.941 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.281 -3.927 -5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.807 -2.476 -4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.163 -1.764 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.005 -1.168 -4.627 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.789 -4.896 -6.860 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.299 -5.441 -5.239 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.378 -4.160 -6.063 1.00 0.00 H new ATOM 231 N ALA A 16 9.316 -0.937 -4.778 1.00 0.00 N ATOM 232 CA ALA A 16 10.169 -0.180 -5.670 1.00 0.00 C ATOM 233 C ALA A 16 11.093 0.735 -4.870 1.00 0.00 C ATOM 234 O ALA A 16 12.263 0.889 -5.217 1.00 0.00 O ATOM 235 CB ALA A 16 9.317 0.656 -6.625 1.00 0.00 C ATOM 0 H ALA A 16 8.319 -0.762 -4.904 1.00 0.00 H new ATOM 0 HA ALA A 16 10.775 -0.878 -6.247 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.967 1.222 -7.292 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.678 -0.002 -7.214 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.697 1.345 -6.051 1.00 0.00 H new ATOM 241 N LYS A 17 10.573 1.354 -3.800 1.00 0.00 N ATOM 242 CA LYS A 17 11.403 2.244 -3.003 1.00 0.00 C ATOM 243 C LYS A 17 12.305 1.458 -2.052 1.00 0.00 C ATOM 244 O LYS A 17 13.407 1.904 -1.732 1.00 0.00 O ATOM 245 CB LYS A 17 10.543 3.226 -2.207 1.00 0.00 C ATOM 246 CG LYS A 17 11.445 4.266 -1.540 1.00 0.00 C ATOM 247 CD LYS A 17 10.588 5.324 -0.837 1.00 0.00 C ATOM 248 CE LYS A 17 9.758 6.098 -1.869 1.00 0.00 C ATOM 249 NZ LYS A 17 8.423 5.453 -2.016 1.00 0.00 N ATOM 0 H LYS A 17 9.610 1.255 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 17 12.033 2.805 -3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.828 3.718 -2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.965 2.692 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.103 3.781 -0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.083 4.739 -2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.929 4.847 -0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.227 6.011 -0.283 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.640 7.135 -1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.274 6.114 -2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.279 5.176 -3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.377 4.609 -1.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.680 6.124 -1.733 1.00 0.00 H new ATOM 263 N HIS A 18 11.845 0.291 -1.600 1.00 0.00 N ATOM 264 CA HIS A 18 12.653 -0.519 -0.687 1.00 0.00 C ATOM 265 C HIS A 18 14.098 -0.583 -1.176 1.00 0.00 C ATOM 266 O HIS A 18 15.035 -0.556 -0.380 1.00 0.00 O ATOM 267 CB HIS A 18 12.079 -1.939 -0.577 1.00 0.00 C ATOM 268 CG HIS A 18 13.127 -2.873 -0.030 1.00 0.00 C ATOM 269 ND1 HIS A 18 13.949 -2.789 1.068 1.00 0.00 N flip ATOM 270 CD2 HIS A 18 13.433 -4.079 -0.639 1.00 0.00 C flip ATOM 271 CE1 HIS A 18 14.750 -3.924 1.140 1.00 0.00 C flip ATOM 272 NE2 HIS A 18 14.400 -4.668 0.088 1.00 0.00 N flip ATOM 0 H HIS A 18 10.939 -0.108 -1.844 1.00 0.00 H new ATOM 0 HA HIS A 18 12.630 -0.052 0.298 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.205 -1.938 0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.747 -2.284 -1.556 1.00 0.00 H new ATOM 0 HD2 HIS A 18 12.978 -4.475 -1.535 1.00 0.00 H new ATOM 0 HE1 HIS A 18 15.495 -4.154 1.887 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.815 -5.572 -0.137 1.00 0.00 H new