USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HD1:sc= -0.12 X(o=0.97,f=1.1) USER MOD Set 1.2: A 6 SER OG : rot 62:sc= 1.09 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.223 (180deg=-0.223) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.310 -0.184 0.241 1.00 0.00 N ATOM 2 CA GLY A 1 9.020 0.761 1.279 1.00 0.00 C ATOM 3 C GLY A 1 7.818 1.565 0.916 1.00 0.00 C ATOM 4 O GLY A 1 7.864 2.788 0.894 1.00 0.00 O ATOM 0 H2 GLY A 1 10.149 -0.740 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.847 0.238 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.875 1.419 1.432 1.00 0.00 H new ATOM 8 N PHE A 2 6.739 0.878 0.614 1.00 0.00 N ATOM 9 CA PHE A 2 5.530 1.520 0.171 1.00 0.00 C ATOM 10 C PHE A 2 4.345 0.615 0.441 1.00 0.00 C ATOM 11 O PHE A 2 4.389 -0.590 0.133 1.00 0.00 O ATOM 12 CB PHE A 2 5.622 1.863 -1.331 1.00 0.00 C ATOM 13 CG PHE A 2 4.415 2.573 -1.874 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.184 3.900 -1.569 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.512 1.913 -2.686 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.076 4.555 -2.061 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.406 2.562 -3.181 1.00 0.00 C ATOM 18 CZ PHE A 2 2.186 3.884 -2.867 1.00 0.00 C ATOM 0 H PHE A 2 6.679 -0.139 0.670 1.00 0.00 H new ATOM 0 HA PHE A 2 5.396 2.450 0.723 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.501 2.485 -1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.772 0.942 -1.894 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.880 4.431 -0.937 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.677 0.875 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.907 5.593 -1.814 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.710 2.035 -3.816 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.316 4.394 -3.253 1.00 0.00 H new ATOM 28 N CYS A 3 3.317 1.181 1.024 1.00 0.00 N ATOM 29 CA CYS A 3 2.109 0.463 1.325 1.00 0.00 C ATOM 30 C CYS A 3 0.911 1.259 0.846 1.00 0.00 C ATOM 31 O CYS A 3 0.645 2.354 1.340 1.00 0.00 O ATOM 32 CB CYS A 3 1.984 0.185 2.828 1.00 0.00 C ATOM 33 SG CYS A 3 3.302 -0.869 3.531 1.00 0.00 S ATOM 0 H CYS A 3 3.298 2.162 1.304 1.00 0.00 H new ATOM 0 HA CYS A 3 2.144 -0.496 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.979 1.137 3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.021 -0.290 3.016 1.00 0.00 H new ATOM 38 N HIS A 4 0.212 0.716 -0.108 1.00 0.00 N ATOM 39 CA HIS A 4 -0.960 1.348 -0.658 1.00 0.00 C ATOM 40 C HIS A 4 -2.157 0.867 0.132 1.00 0.00 C ATOM 41 O HIS A 4 -2.394 -0.349 0.236 1.00 0.00 O ATOM 42 CB HIS A 4 -1.103 0.988 -2.151 1.00 0.00 C ATOM 43 CG HIS A 4 -2.292 1.599 -2.842 1.00 0.00 C ATOM 44 ND1 HIS A 4 -2.259 2.796 -3.512 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.556 1.136 -2.970 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.470 3.025 -4.017 1.00 0.00 C ATOM 47 NE2 HIS A 4 -4.301 2.041 -3.716 1.00 0.00 N ATOM 0 H HIS A 4 0.438 -0.184 -0.532 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.883 2.433 -0.588 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.198 1.301 -2.673 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.166 -0.096 -2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.928 0.210 -2.558 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.738 3.897 -4.595 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.284 1.963 -3.977 1.00 0.00 H new ATOM 55 N ARG A 5 -2.898 1.783 0.695 1.00 0.00 N ATOM 56 CA ARG A 5 -4.009 1.415 1.522 1.00 0.00 C ATOM 57 C ARG A 5 -5.288 1.174 0.749 1.00 0.00 C ATOM 58 O ARG A 5 -6.145 2.039 0.616 1.00 0.00 O ATOM 59 CB ARG A 5 -4.221 2.326 2.747 1.00 0.00 C ATOM 60 CG ARG A 5 -3.144 2.187 3.827 1.00 0.00 C ATOM 61 CD ARG A 5 -1.825 2.842 3.442 1.00 0.00 C ATOM 62 NE ARG A 5 -1.901 4.305 3.518 1.00 0.00 N ATOM 63 CZ ARG A 5 -0.913 5.158 3.208 1.00 0.00 C ATOM 64 NH1 ARG A 5 0.179 4.736 2.580 1.00 0.00 N ATOM 65 NH2 ARG A 5 -1.050 6.442 3.490 1.00 0.00 N ATOM 0 H ARG A 5 -2.751 2.787 0.595 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.718 0.448 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.253 3.363 2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.193 2.103 3.188 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.507 2.632 4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.973 1.129 4.027 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.035 2.484 4.102 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.553 2.544 2.429 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.782 4.709 3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.274 3.752 2.327 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.922 5.396 2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.902 6.777 3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.304 7.098 3.258 1.00 0.00 H new ATOM 79 N SER A 6 -5.337 0.024 0.167 1.00 0.00 N ATOM 80 CA SER A 6 -6.497 -0.505 -0.468 1.00 0.00 C ATOM 81 C SER A 6 -7.088 -1.531 0.494 1.00 0.00 C ATOM 82 O SER A 6 -6.805 -1.475 1.699 1.00 0.00 O ATOM 83 CB SER A 6 -6.039 -1.158 -1.767 1.00 0.00 C ATOM 84 OG SER A 6 -4.804 -1.872 -1.558 1.00 0.00 O ATOM 0 H SER A 6 -4.533 -0.602 0.119 1.00 0.00 H new ATOM 0 HA SER A 6 -7.249 0.249 -0.700 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.806 -1.843 -2.128 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.902 -0.398 -2.536 1.00 0.00 H new ATOM 0 HG SER A 6 -4.947 -2.588 -0.904 1.00 0.00 H new ATOM 90 N TYR A 7 -7.899 -2.430 0.026 1.00 0.00 N ATOM 91 CA TYR A 7 -8.341 -3.501 0.868 1.00 0.00 C ATOM 92 C TYR A 7 -8.085 -4.831 0.165 1.00 0.00 C ATOM 93 O TYR A 7 -8.765 -5.157 -0.822 1.00 0.00 O ATOM 94 CB TYR A 7 -9.808 -3.350 1.268 1.00 0.00 C ATOM 95 CG TYR A 7 -10.264 -4.374 2.286 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.854 -4.288 3.611 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.096 -5.424 1.927 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.258 -5.218 4.543 1.00 0.00 C ATOM 99 CE2 TYR A 7 -11.504 -6.354 2.858 1.00 0.00 C ATOM 100 CZ TYR A 7 -11.083 -6.249 4.161 1.00 0.00 C ATOM 101 OH TYR A 7 -11.489 -7.178 5.083 1.00 0.00 O ATOM 0 H TYR A 7 -8.266 -2.445 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.770 -3.472 1.796 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.965 -2.351 1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.430 -3.433 0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.208 -3.478 3.915 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.429 -5.514 0.903 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.928 -5.138 5.568 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.154 -7.165 2.563 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.069 -7.838 4.649 1.00 0.00 H new ATOM 111 N PRO A 8 -7.088 -5.607 0.622 1.00 0.00 N ATOM 112 CA PRO A 8 -6.245 -5.258 1.780 1.00 0.00 C ATOM 113 C PRO A 8 -5.138 -4.235 1.418 1.00 0.00 C ATOM 114 O PRO A 8 -4.827 -4.041 0.228 1.00 0.00 O ATOM 115 CB PRO A 8 -5.611 -6.605 2.136 1.00 0.00 C ATOM 116 CG PRO A 8 -5.489 -7.312 0.837 1.00 0.00 C ATOM 117 CD PRO A 8 -6.686 -6.899 0.027 1.00 0.00 C ATOM 0 HA PRO A 8 -6.814 -4.791 2.584 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.638 -6.473 2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.233 -7.164 2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.563 -7.041 0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.469 -8.392 0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.437 -6.793 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.487 -7.636 0.093 1.00 0.00 H new ATOM 125 N PRO A 9 -4.603 -3.496 2.417 1.00 0.00 N ATOM 126 CA PRO A 9 -3.462 -2.609 2.204 1.00 0.00 C ATOM 127 C PRO A 9 -2.248 -3.433 1.811 1.00 0.00 C ATOM 128 O PRO A 9 -1.817 -4.326 2.568 1.00 0.00 O ATOM 129 CB PRO A 9 -3.240 -1.955 3.575 1.00 0.00 C ATOM 130 CG PRO A 9 -4.533 -2.127 4.289 1.00 0.00 C ATOM 131 CD PRO A 9 -5.096 -3.427 3.800 1.00 0.00 C ATOM 0 HA PRO A 9 -3.627 -1.876 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.423 -2.434 4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.981 -0.901 3.474 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.385 -2.146 5.369 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.211 -1.301 4.075 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.746 -4.269 4.397 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.185 -3.437 3.842 1.00 0.00 H new ATOM 139 N GLU A 10 -1.716 -3.159 0.655 1.00 0.00 N ATOM 140 CA GLU A 10 -0.645 -3.955 0.115 1.00 0.00 C ATOM 141 C GLU A 10 0.680 -3.244 0.269 1.00 0.00 C ATOM 142 O GLU A 10 0.759 -2.024 0.101 1.00 0.00 O ATOM 143 CB GLU A 10 -0.912 -4.287 -1.353 1.00 0.00 C ATOM 144 CG GLU A 10 -2.218 -5.035 -1.573 1.00 0.00 C ATOM 145 CD GLU A 10 -2.401 -5.489 -2.988 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.820 -6.529 -3.362 1.00 0.00 O ATOM 147 OE2 GLU A 10 -3.141 -4.844 -3.753 1.00 0.00 O ATOM 0 H GLU A 10 -2.008 -2.383 0.061 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.596 -4.889 0.675 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.929 -3.362 -1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.088 -4.888 -1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.250 -5.901 -0.912 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.051 -4.390 -1.293 1.00 0.00 H new ATOM 154 N CYS A 11 1.697 -3.986 0.595 1.00 0.00 N ATOM 155 CA CYS A 11 3.015 -3.439 0.768 1.00 0.00 C ATOM 156 C CYS A 11 3.977 -4.105 -0.183 1.00 0.00 C ATOM 157 O CYS A 11 3.894 -5.310 -0.426 1.00 0.00 O ATOM 158 CB CYS A 11 3.507 -3.606 2.210 1.00 0.00 C ATOM 159 SG CYS A 11 2.507 -2.739 3.469 1.00 0.00 S ATOM 0 H CYS A 11 1.638 -4.992 0.750 1.00 0.00 H new ATOM 0 HA CYS A 11 2.967 -2.372 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.526 -4.669 2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.534 -3.246 2.272 1.00 0.00 H new ATOM 164 N TRP A 12 4.851 -3.324 -0.746 1.00 0.00 N ATOM 165 CA TRP A 12 5.864 -3.821 -1.645 1.00 0.00 C ATOM 166 C TRP A 12 7.199 -3.793 -0.945 1.00 0.00 C ATOM 167 O TRP A 12 7.437 -2.894 -0.111 1.00 0.00 O ATOM 168 CB TRP A 12 5.940 -2.974 -2.926 1.00 0.00 C ATOM 169 CG TRP A 12 4.756 -3.122 -3.836 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.678 -3.913 -4.948 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.481 -2.474 -3.717 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.436 -3.788 -5.527 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.687 -2.909 -4.789 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.939 -1.566 -2.808 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.384 -2.469 -4.974 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.647 -1.135 -2.996 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.882 -1.586 -4.070 1.00 0.00 C ATOM 0 H TRP A 12 4.886 -2.316 -0.597 1.00 0.00 H new ATOM 0 HA TRP A 12 5.604 -4.841 -1.929 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.041 -1.925 -2.648 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.841 -3.247 -3.475 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.474 -4.543 -5.318 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.123 -4.271 -6.369 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.523 -1.208 -1.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.790 -2.816 -5.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.216 -0.433 -2.297 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.130 -1.227 -4.187 1.00 0.00 H new ATOM 188 N PRO A 13 8.083 -4.770 -1.225 1.00 0.00 N ATOM 189 CA PRO A 13 9.440 -4.808 -0.665 1.00 0.00 C ATOM 190 C PRO A 13 10.318 -3.713 -1.286 1.00 0.00 C ATOM 191 O PRO A 13 11.204 -3.970 -2.111 1.00 0.00 O ATOM 192 CB PRO A 13 9.948 -6.208 -1.031 1.00 0.00 C ATOM 193 CG PRO A 13 9.165 -6.591 -2.238 1.00 0.00 C ATOM 194 CD PRO A 13 7.821 -5.935 -2.100 1.00 0.00 C ATOM 0 HA PRO A 13 9.462 -4.626 0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.018 -6.199 -1.240 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.788 -6.913 -0.215 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.667 -6.260 -3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.063 -7.674 -2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.425 -5.627 -3.068 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.090 -6.611 -1.657 1.00 0.00 H new ATOM 202 N ASN A 14 9.997 -2.505 -0.919 1.00 0.00 N ATOM 203 CA ASN A 14 10.637 -1.299 -1.387 1.00 0.00 C ATOM 204 C ASN A 14 10.504 -0.260 -0.300 1.00 0.00 C ATOM 205 O ASN A 14 11.462 0.425 0.067 1.00 0.00 O ATOM 206 CB ASN A 14 9.936 -0.798 -2.666 1.00 0.00 C ATOM 207 CG ASN A 14 10.481 0.528 -3.174 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.996 1.599 -2.802 1.00 0.00 O ATOM 209 ND2 ASN A 14 11.454 0.474 -4.028 1.00 0.00 N ATOM 0 H ASN A 14 9.246 -2.321 -0.253 1.00 0.00 H new ATOM 0 HA ASN A 14 11.686 -1.488 -1.616 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.043 -1.550 -3.448 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.869 -0.692 -2.469 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.842 1.335 -4.414 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.832 -0.429 -4.314 1.00 0.00 H new