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 Single : A 1 GLY N :NH3+ 180:sc= -0.0187 (180deg=-0.0187) USER MOD Single : A 4 HIS : no HD1:sc= -0.0974 X(o=-0.097,f=-0.21) USER MOD Single : A 6 SER OG : rot 89:sc= 0.0057 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.057 -0.608 0.892 1.00 0.00 N ATOM 2 CA GLY A 1 8.657 0.194 2.027 1.00 0.00 C ATOM 3 C GLY A 1 7.328 0.897 1.826 1.00 0.00 C ATOM 4 O GLY A 1 6.616 1.179 2.793 1.00 0.00 O ATOM 0 H2 GLY A 1 9.971 -1.061 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.593 -0.443 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.428 0.939 2.227 1.00 0.00 H new ATOM 8 N PHE A 2 6.982 1.187 0.591 1.00 0.00 N ATOM 9 CA PHE A 2 5.742 1.897 0.318 1.00 0.00 C ATOM 10 C PHE A 2 4.567 0.943 0.125 1.00 0.00 C ATOM 11 O PHE A 2 4.697 -0.121 -0.516 1.00 0.00 O ATOM 12 CB PHE A 2 5.880 2.891 -0.861 1.00 0.00 C ATOM 13 CG PHE A 2 6.271 2.287 -2.188 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.603 2.103 -2.520 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.305 1.924 -3.112 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.960 1.568 -3.739 1.00 0.00 C ATOM 17 CE2 PHE A 2 5.658 1.388 -4.331 1.00 0.00 C ATOM 18 CZ PHE A 2 6.985 1.210 -4.645 1.00 0.00 C ATOM 0 H PHE A 2 7.531 0.948 -0.235 1.00 0.00 H new ATOM 0 HA PHE A 2 5.525 2.493 1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.930 3.411 -0.986 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.622 3.643 -0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.372 2.382 -1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.261 2.063 -2.874 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.003 1.429 -3.984 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.893 1.108 -5.040 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.263 0.790 -5.600 1.00 0.00 H new ATOM 28 N CYS A 3 3.443 1.308 0.685 1.00 0.00 N ATOM 29 CA CYS A 3 2.252 0.498 0.614 1.00 0.00 C ATOM 30 C CYS A 3 1.099 1.375 0.181 1.00 0.00 C ATOM 31 O CYS A 3 1.000 2.523 0.621 1.00 0.00 O ATOM 32 CB CYS A 3 1.901 -0.082 1.990 1.00 0.00 C ATOM 33 SG CYS A 3 3.264 -0.873 2.935 1.00 0.00 S ATOM 0 H CYS A 3 3.326 2.178 1.205 1.00 0.00 H new ATOM 0 HA CYS A 3 2.428 -0.316 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.487 0.721 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.110 -0.820 1.855 1.00 0.00 H new ATOM 38 N HIS A 4 0.244 0.863 -0.667 1.00 0.00 N ATOM 39 CA HIS A 4 -0.943 1.585 -1.056 1.00 0.00 C ATOM 40 C HIS A 4 -2.079 1.168 -0.167 1.00 0.00 C ATOM 41 O HIS A 4 -2.245 -0.027 0.134 1.00 0.00 O ATOM 42 CB HIS A 4 -1.284 1.393 -2.537 1.00 0.00 C ATOM 43 CG HIS A 4 -0.354 2.107 -3.469 1.00 0.00 C ATOM 44 ND1 HIS A 4 -0.205 1.791 -4.798 1.00 0.00 N ATOM 45 CD2 HIS A 4 0.461 3.166 -3.243 1.00 0.00 C ATOM 46 CE1 HIS A 4 0.676 2.644 -5.332 1.00 0.00 C ATOM 47 NE2 HIS A 4 1.112 3.504 -4.424 1.00 0.00 N ATOM 0 H HIS A 4 0.347 -0.053 -1.103 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.758 2.652 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.269 0.328 -2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.301 1.743 -2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.585 3.668 -2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.990 2.633 -6.365 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.785 4.258 -4.562 1.00 0.00 H new ATOM 55 N ARG A 5 -2.848 2.125 0.265 1.00 0.00 N ATOM 56 CA ARG A 5 -3.884 1.885 1.230 1.00 0.00 C ATOM 57 C ARG A 5 -5.158 1.322 0.634 1.00 0.00 C ATOM 58 O ARG A 5 -6.080 2.055 0.266 1.00 0.00 O ATOM 59 CB ARG A 5 -4.166 3.114 2.082 1.00 0.00 C ATOM 60 CG ARG A 5 -2.988 3.543 2.934 1.00 0.00 C ATOM 61 CD ARG A 5 -3.323 4.743 3.798 1.00 0.00 C ATOM 62 NE ARG A 5 -4.442 4.476 4.711 1.00 0.00 N ATOM 63 CZ ARG A 5 -4.495 4.848 5.994 1.00 0.00 C ATOM 64 NH1 ARG A 5 -3.455 5.443 6.566 1.00 0.00 N ATOM 65 NH2 ARG A 5 -5.582 4.600 6.702 1.00 0.00 N ATOM 0 H ARG A 5 -2.775 3.095 -0.041 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.490 1.106 1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.453 3.940 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.018 2.909 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.678 2.713 3.569 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.143 3.784 2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.444 5.028 4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.572 5.590 3.159 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.242 3.966 4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.608 5.619 6.026 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.503 5.724 7.545 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.375 4.127 6.269 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.628 4.882 7.681 1.00 0.00 H new ATOM 79 N SER A 6 -5.155 0.043 0.471 1.00 0.00 N ATOM 80 CA SER A 6 -6.316 -0.718 0.124 1.00 0.00 C ATOM 81 C SER A 6 -6.575 -1.637 1.309 1.00 0.00 C ATOM 82 O SER A 6 -5.916 -1.471 2.347 1.00 0.00 O ATOM 83 CB SER A 6 -6.047 -1.500 -1.173 1.00 0.00 C ATOM 84 OG SER A 6 -4.792 -2.199 -1.117 1.00 0.00 O ATOM 0 H SER A 6 -4.315 -0.526 0.579 1.00 0.00 H new ATOM 0 HA SER A 6 -7.191 -0.096 -0.067 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.854 -2.213 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.044 -0.813 -2.019 1.00 0.00 H new ATOM 0 HG SER A 6 -4.930 -3.089 -0.730 1.00 0.00 H new ATOM 90 N TYR A 7 -7.485 -2.568 1.212 1.00 0.00 N ATOM 91 CA TYR A 7 -7.690 -3.478 2.316 1.00 0.00 C ATOM 92 C TYR A 7 -8.073 -4.868 1.789 1.00 0.00 C ATOM 93 O TYR A 7 -9.205 -5.073 1.352 1.00 0.00 O ATOM 94 CB TYR A 7 -8.757 -2.933 3.269 1.00 0.00 C ATOM 95 CG TYR A 7 -8.769 -3.611 4.609 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.855 -3.244 5.585 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.675 -4.611 4.903 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.844 -3.856 6.810 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.673 -5.225 6.131 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.755 -4.845 7.079 1.00 0.00 C ATOM 101 OH TYR A 7 -8.737 -5.463 8.294 1.00 0.00 O ATOM 0 H TYR A 7 -8.086 -2.719 0.402 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.760 -3.571 2.876 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.592 -1.865 3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.737 -3.045 2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.140 -2.462 5.376 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.395 -4.914 4.157 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.123 -3.562 7.559 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.390 -6.003 6.350 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.446 -6.139 8.328 1.00 0.00 H new ATOM 111 N PRO A 8 -7.143 -5.856 1.802 1.00 0.00 N ATOM 112 CA PRO A 8 -5.760 -5.706 2.325 1.00 0.00 C ATOM 113 C PRO A 8 -4.916 -4.734 1.491 1.00 0.00 C ATOM 114 O PRO A 8 -5.116 -4.609 0.267 1.00 0.00 O ATOM 115 CB PRO A 8 -5.181 -7.131 2.214 1.00 0.00 C ATOM 116 CG PRO A 8 -6.367 -8.013 2.080 1.00 0.00 C ATOM 117 CD PRO A 8 -7.365 -7.219 1.305 1.00 0.00 C ATOM 0 HA PRO A 8 -5.755 -5.297 3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.520 -7.223 1.352 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.594 -7.389 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.113 -8.938 1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.761 -8.293 3.057 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.195 -7.292 0.231 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.385 -7.557 1.490 1.00 0.00 H new ATOM 125 N PRO A 9 -4.024 -3.984 2.144 1.00 0.00 N ATOM 126 CA PRO A 9 -3.160 -3.022 1.474 1.00 0.00 C ATOM 127 C PRO A 9 -2.116 -3.696 0.599 1.00 0.00 C ATOM 128 O PRO A 9 -1.436 -4.643 1.027 1.00 0.00 O ATOM 129 CB PRO A 9 -2.493 -2.264 2.621 1.00 0.00 C ATOM 130 CG PRO A 9 -2.550 -3.193 3.775 1.00 0.00 C ATOM 131 CD PRO A 9 -3.807 -3.991 3.608 1.00 0.00 C ATOM 0 HA PRO A 9 -3.723 -2.376 0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.464 -2.001 2.376 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.017 -1.333 2.837 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.676 -3.844 3.794 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.560 -2.644 4.717 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.694 -5.005 3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.644 -3.539 4.141 1.00 0.00 H new ATOM 139 N GLU A 10 -2.010 -3.228 -0.614 1.00 0.00 N ATOM 140 CA GLU A 10 -1.038 -3.723 -1.540 1.00 0.00 C ATOM 141 C GLU A 10 0.264 -3.009 -1.269 1.00 0.00 C ATOM 142 O GLU A 10 0.356 -1.788 -1.409 1.00 0.00 O ATOM 143 CB GLU A 10 -1.531 -3.506 -2.966 1.00 0.00 C ATOM 144 CG GLU A 10 -0.604 -4.013 -4.053 1.00 0.00 C ATOM 145 CD GLU A 10 -1.319 -4.121 -5.368 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.865 -5.219 -5.671 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.401 -3.124 -6.107 1.00 0.00 O ATOM 0 H GLU A 10 -2.602 -2.486 -0.988 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.882 -4.795 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.498 -3.996 -3.078 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.695 -2.439 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.247 -3.339 -4.153 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.207 -4.988 -3.771 1.00 0.00 H new ATOM 154 N CYS A 11 1.239 -3.739 -0.832 1.00 0.00 N ATOM 155 CA CYS A 11 2.468 -3.143 -0.439 1.00 0.00 C ATOM 156 C CYS A 11 3.633 -3.804 -1.132 1.00 0.00 C ATOM 157 O CYS A 11 3.536 -4.954 -1.598 1.00 0.00 O ATOM 158 CB CYS A 11 2.624 -3.210 1.085 1.00 0.00 C ATOM 159 SG CYS A 11 4.057 -2.293 1.727 1.00 0.00 S ATOM 0 H CYS A 11 1.204 -4.754 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 11 2.457 -2.095 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.719 -2.819 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.711 -4.254 1.385 1.00 0.00 H new ATOM 164 N TRP A 12 4.714 -3.076 -1.222 1.00 0.00 N ATOM 165 CA TRP A 12 5.922 -3.536 -1.826 1.00 0.00 C ATOM 166 C TRP A 12 7.006 -3.566 -0.758 1.00 0.00 C ATOM 167 O TRP A 12 7.069 -2.638 0.070 1.00 0.00 O ATOM 168 CB TRP A 12 6.322 -2.604 -2.987 1.00 0.00 C ATOM 169 CG TRP A 12 5.364 -2.636 -4.152 1.00 0.00 C ATOM 170 CD1 TRP A 12 5.514 -3.339 -5.311 1.00 0.00 C ATOM 171 CD2 TRP A 12 4.107 -1.947 -4.272 1.00 0.00 C ATOM 172 NE1 TRP A 12 4.435 -3.133 -6.133 1.00 0.00 N ATOM 173 CE2 TRP A 12 3.561 -2.288 -5.522 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.392 -1.079 -3.444 1.00 0.00 C ATOM 175 CZ2 TRP A 12 2.342 -1.798 -5.959 1.00 0.00 C ATOM 176 CZ3 TRP A 12 2.184 -0.595 -3.880 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.672 -0.956 -5.127 1.00 0.00 C ATOM 0 H TRP A 12 4.773 -2.122 -0.866 1.00 0.00 H new ATOM 0 HA TRP A 12 5.784 -4.536 -2.236 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.391 -1.582 -2.613 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.316 -2.882 -3.338 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.360 -3.967 -5.548 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.308 -3.548 -7.056 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.782 -0.794 -2.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 1.939 -2.073 -6.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.621 0.076 -3.248 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.719 -0.556 -5.440 1.00 0.00 H new ATOM 188 N PRO A 13 7.874 -4.616 -0.742 1.00 0.00 N ATOM 189 CA PRO A 13 8.969 -4.777 0.262 1.00 0.00 C ATOM 190 C PRO A 13 10.008 -3.638 0.243 1.00 0.00 C ATOM 191 O PRO A 13 10.980 -3.652 1.003 1.00 0.00 O ATOM 192 CB PRO A 13 9.632 -6.102 -0.132 1.00 0.00 C ATOM 193 CG PRO A 13 8.598 -6.823 -0.916 1.00 0.00 C ATOM 194 CD PRO A 13 7.844 -5.765 -1.663 1.00 0.00 C ATOM 0 HA PRO A 13 8.567 -4.758 1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.532 -5.934 -0.724 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.931 -6.672 0.748 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.054 -7.537 -1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.934 -7.389 -0.262 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.318 -5.530 -2.616 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.823 -6.078 -1.883 1.00 0.00 H new ATOM 202 N ASN A 14 9.821 -2.696 -0.654 1.00 0.00 N ATOM 203 CA ASN A 14 10.638 -1.500 -0.717 1.00 0.00 C ATOM 204 C ASN A 14 10.318 -0.597 0.473 1.00 0.00 C ATOM 205 O ASN A 14 11.203 0.082 1.013 1.00 0.00 O ATOM 206 CB ASN A 14 10.379 -0.746 -2.026 1.00 0.00 C ATOM 207 CG ASN A 14 11.185 0.541 -2.143 1.00 0.00 C ATOM 208 OD1 ASN A 14 10.746 1.602 -1.705 1.00 0.00 O ATOM 209 ND2 ASN A 14 12.336 0.468 -2.747 1.00 0.00 N ATOM 0 H ASN A 14 9.093 -2.737 -1.367 1.00 0.00 H new ATOM 0 HA ASN A 14 11.689 -1.788 -0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.620 -1.396 -2.867 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.317 -0.511 -2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.902 1.308 -2.868 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.671 -0.429 -3.099 1.00 0.00 H new