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= 0.524 K(o=1.1,f=-2.7) USER MOD Set 1.2: A 6 SER OG : rot -116:sc= 0.571 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.031 (180deg=-0.031) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.16 K(o=-0.16,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.262 -0.552 1.070 1.00 0.00 N ATOM 2 CA GLY A 1 8.903 0.210 2.244 1.00 0.00 C ATOM 3 C GLY A 1 7.773 1.151 1.913 1.00 0.00 C ATOM 4 O GLY A 1 7.733 2.305 2.376 1.00 0.00 O ATOM 0 H2 GLY A 1 10.042 -1.200 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.605 -0.462 3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.765 0.773 2.602 1.00 0.00 H new ATOM 8 N PHE A 2 6.860 0.668 1.098 1.00 0.00 N ATOM 9 CA PHE A 2 5.772 1.463 0.621 1.00 0.00 C ATOM 10 C PHE A 2 4.566 0.569 0.376 1.00 0.00 C ATOM 11 O PHE A 2 4.698 -0.518 -0.206 1.00 0.00 O ATOM 12 CB PHE A 2 6.189 2.183 -0.668 1.00 0.00 C ATOM 13 CG PHE A 2 5.184 3.172 -1.153 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.948 4.329 -0.438 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.476 2.949 -2.314 1.00 0.00 C ATOM 16 CE1 PHE A 2 4.023 5.243 -0.868 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.547 3.861 -2.749 1.00 0.00 C ATOM 18 CZ PHE A 2 3.320 5.011 -2.025 1.00 0.00 C ATOM 0 H PHE A 2 6.860 -0.292 0.752 1.00 0.00 H new ATOM 0 HA PHE A 2 5.505 2.214 1.364 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.136 2.694 -0.498 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.362 1.442 -1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.499 4.516 0.472 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.653 2.050 -2.886 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.847 6.144 -0.299 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.994 3.677 -3.658 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.590 5.730 -2.367 1.00 0.00 H new ATOM 28 N CYS A 3 3.418 0.993 0.835 1.00 0.00 N ATOM 29 CA CYS A 3 2.209 0.221 0.673 1.00 0.00 C ATOM 30 C CYS A 3 1.121 1.045 -0.021 1.00 0.00 C ATOM 31 O CYS A 3 1.222 2.279 -0.144 1.00 0.00 O ATOM 32 CB CYS A 3 1.703 -0.294 2.032 1.00 0.00 C ATOM 33 SG CYS A 3 2.919 -1.286 2.978 1.00 0.00 S ATOM 0 H CYS A 3 3.292 1.877 1.329 1.00 0.00 H new ATOM 0 HA CYS A 3 2.444 -0.637 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.401 0.560 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.812 -0.899 1.867 1.00 0.00 H new ATOM 38 N HIS A 4 0.128 0.362 -0.505 1.00 0.00 N ATOM 39 CA HIS A 4 -1.010 0.972 -1.139 1.00 0.00 C ATOM 40 C HIS A 4 -2.148 1.013 -0.137 1.00 0.00 C ATOM 41 O HIS A 4 -2.399 0.014 0.540 1.00 0.00 O ATOM 42 CB HIS A 4 -1.412 0.117 -2.350 1.00 0.00 C ATOM 43 CG HIS A 4 -2.467 0.708 -3.229 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.743 0.201 -3.353 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.402 1.765 -4.070 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.402 0.947 -4.244 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.629 1.915 -4.710 1.00 0.00 N ATOM 0 H HIS A 4 0.082 -0.656 -0.471 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.776 1.983 -1.471 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.523 -0.070 -2.953 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.762 -0.850 -1.990 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.536 2.393 -4.221 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.427 0.783 -4.543 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.881 2.625 -5.397 1.00 0.00 H new ATOM 55 N ARG A 5 -2.811 2.150 -0.013 1.00 0.00 N ATOM 56 CA ARG A 5 -3.942 2.247 0.888 1.00 0.00 C ATOM 57 C ARG A 5 -5.172 1.623 0.258 1.00 0.00 C ATOM 58 O ARG A 5 -5.903 2.263 -0.512 1.00 0.00 O ATOM 59 CB ARG A 5 -4.236 3.685 1.342 1.00 0.00 C ATOM 60 CG ARG A 5 -3.124 4.331 2.151 1.00 0.00 C ATOM 61 CD ARG A 5 -3.556 5.683 2.713 1.00 0.00 C ATOM 62 NE ARG A 5 -3.948 6.642 1.666 1.00 0.00 N ATOM 63 CZ ARG A 5 -4.362 7.903 1.885 1.00 0.00 C ATOM 64 NH1 ARG A 5 -4.338 8.426 3.112 1.00 0.00 N ATOM 65 NH2 ARG A 5 -4.759 8.648 0.862 1.00 0.00 N ATOM 0 H ARG A 5 -2.588 3.008 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.673 1.692 1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.430 4.298 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.149 3.685 1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.837 3.671 2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.243 4.461 1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.393 5.536 3.395 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.739 6.105 3.298 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.902 6.325 0.698 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.003 7.868 3.898 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.655 9.384 3.265 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.749 8.264 -0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.074 9.605 1.020 1.00 0.00 H new ATOM 79 N SER A 6 -5.336 0.373 0.518 1.00 0.00 N ATOM 80 CA SER A 6 -6.438 -0.409 0.050 1.00 0.00 C ATOM 81 C SER A 6 -6.776 -1.415 1.131 1.00 0.00 C ATOM 82 O SER A 6 -6.260 -1.293 2.251 1.00 0.00 O ATOM 83 CB SER A 6 -6.036 -1.087 -1.261 1.00 0.00 C ATOM 84 OG SER A 6 -4.728 -1.665 -1.168 1.00 0.00 O ATOM 0 H SER A 6 -4.679 -0.160 1.088 1.00 0.00 H new ATOM 0 HA SER A 6 -7.319 0.201 -0.150 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.761 -1.862 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.057 -0.358 -2.071 1.00 0.00 H new ATOM 0 HG SER A 6 -4.127 -1.219 -1.801 1.00 0.00 H new ATOM 90 N TYR A 7 -7.627 -2.375 0.850 1.00 0.00 N ATOM 91 CA TYR A 7 -7.932 -3.383 1.825 1.00 0.00 C ATOM 92 C TYR A 7 -8.039 -4.748 1.143 1.00 0.00 C ATOM 93 O TYR A 7 -8.958 -4.978 0.356 1.00 0.00 O ATOM 94 CB TYR A 7 -9.227 -3.057 2.569 1.00 0.00 C ATOM 95 CG TYR A 7 -9.468 -3.936 3.778 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.203 -5.111 3.690 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.945 -3.587 5.007 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.404 -5.907 4.798 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.141 -4.371 6.116 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.869 -5.528 6.008 1.00 0.00 C ATOM 101 OH TYR A 7 -10.054 -6.315 7.114 1.00 0.00 O ATOM 0 H TYR A 7 -8.114 -2.475 -0.040 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.125 -3.410 2.557 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.201 -2.015 2.887 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.067 -3.160 1.882 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.623 -5.406 2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.369 -2.678 5.098 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.976 -6.819 4.717 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.724 -4.078 7.068 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.611 -5.904 7.886 1.00 0.00 H new ATOM 111 N PRO A 8 -7.090 -5.665 1.397 1.00 0.00 N ATOM 112 CA PRO A 8 -5.922 -5.422 2.256 1.00 0.00 C ATOM 113 C PRO A 8 -4.875 -4.557 1.540 1.00 0.00 C ATOM 114 O PRO A 8 -4.772 -4.606 0.307 1.00 0.00 O ATOM 115 CB PRO A 8 -5.345 -6.836 2.487 1.00 0.00 C ATOM 116 CG PRO A 8 -6.362 -7.776 1.943 1.00 0.00 C ATOM 117 CD PRO A 8 -7.089 -7.026 0.876 1.00 0.00 C ATOM 0 HA PRO A 8 -6.188 -4.896 3.173 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.388 -6.957 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.169 -7.019 3.547 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.889 -8.670 1.538 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.047 -8.104 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.581 -7.093 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.100 -7.406 0.729 1.00 0.00 H new ATOM 125 N PRO A 9 -4.127 -3.729 2.282 1.00 0.00 N ATOM 126 CA PRO A 9 -3.078 -2.884 1.707 1.00 0.00 C ATOM 127 C PRO A 9 -2.011 -3.700 0.966 1.00 0.00 C ATOM 128 O PRO A 9 -1.503 -4.702 1.493 1.00 0.00 O ATOM 129 CB PRO A 9 -2.443 -2.208 2.931 1.00 0.00 C ATOM 130 CG PRO A 9 -3.491 -2.258 3.981 1.00 0.00 C ATOM 131 CD PRO A 9 -4.263 -3.517 3.738 1.00 0.00 C ATOM 0 HA PRO A 9 -3.486 -2.189 0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.541 -2.731 3.248 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.154 -1.181 2.710 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.046 -2.260 4.976 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.141 -1.385 3.924 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.855 -4.354 4.305 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.307 -3.411 4.032 1.00 0.00 H new ATOM 139 N GLU A 10 -1.710 -3.293 -0.248 1.00 0.00 N ATOM 140 CA GLU A 10 -0.656 -3.917 -1.034 1.00 0.00 C ATOM 141 C GLU A 10 0.676 -3.382 -0.588 1.00 0.00 C ATOM 142 O GLU A 10 0.974 -2.216 -0.803 1.00 0.00 O ATOM 143 CB GLU A 10 -0.840 -3.631 -2.529 1.00 0.00 C ATOM 144 CG GLU A 10 -1.980 -4.374 -3.176 1.00 0.00 C ATOM 145 CD GLU A 10 -1.708 -5.850 -3.272 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.036 -6.590 -2.330 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.161 -6.302 -4.305 1.00 0.00 O ATOM 0 H GLU A 10 -2.184 -2.524 -0.721 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.703 -4.995 -0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.999 -2.561 -2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.083 -3.884 -3.050 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.892 -4.210 -2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.155 -3.972 -4.174 1.00 0.00 H new ATOM 154 N CYS A 11 1.441 -4.185 0.069 1.00 0.00 N ATOM 155 CA CYS A 11 2.741 -3.762 0.501 1.00 0.00 C ATOM 156 C CYS A 11 3.818 -4.264 -0.409 1.00 0.00 C ATOM 157 O CYS A 11 3.945 -5.465 -0.644 1.00 0.00 O ATOM 158 CB CYS A 11 3.010 -4.130 1.953 1.00 0.00 C ATOM 159 SG CYS A 11 2.060 -3.122 3.135 1.00 0.00 S ATOM 0 H CYS A 11 1.194 -5.142 0.322 1.00 0.00 H new ATOM 0 HA CYS A 11 2.754 -2.674 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.768 -5.182 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.074 -4.014 2.159 1.00 0.00 H new ATOM 164 N TRP A 12 4.560 -3.346 -0.947 1.00 0.00 N ATOM 165 CA TRP A 12 5.655 -3.654 -1.810 1.00 0.00 C ATOM 166 C TRP A 12 6.915 -3.605 -0.981 1.00 0.00 C ATOM 167 O TRP A 12 6.983 -2.811 -0.039 1.00 0.00 O ATOM 168 CB TRP A 12 5.732 -2.635 -2.951 1.00 0.00 C ATOM 169 CG TRP A 12 4.507 -2.607 -3.811 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.125 -3.550 -4.708 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.514 -1.573 -3.873 1.00 0.00 C ATOM 172 NE1 TRP A 12 2.961 -3.172 -5.324 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.561 -1.967 -4.829 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.338 -0.359 -3.214 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.455 -1.190 -5.145 1.00 0.00 C ATOM 176 CZ3 TRP A 12 2.238 0.413 -3.528 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.311 -0.007 -4.487 1.00 0.00 C ATOM 0 H TRP A 12 4.419 -2.347 -0.796 1.00 0.00 H new ATOM 0 HA TRP A 12 5.527 -4.642 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.894 -1.642 -2.531 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.598 -2.863 -3.573 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.661 -4.466 -4.908 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.471 -3.708 -6.040 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.049 -0.028 -2.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.736 -1.512 -5.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.091 1.357 -3.025 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.462 0.621 -4.711 1.00 0.00 H new ATOM 188 N PRO A 13 7.951 -4.402 -1.327 1.00 0.00 N ATOM 189 CA PRO A 13 9.220 -4.493 -0.547 1.00 0.00 C ATOM 190 C PRO A 13 10.093 -3.219 -0.642 1.00 0.00 C ATOM 191 O PRO A 13 11.305 -3.250 -0.383 1.00 0.00 O ATOM 192 CB PRO A 13 9.941 -5.667 -1.223 1.00 0.00 C ATOM 193 CG PRO A 13 9.434 -5.650 -2.616 1.00 0.00 C ATOM 194 CD PRO A 13 7.984 -5.299 -2.504 1.00 0.00 C ATOM 0 HA PRO A 13 9.029 -4.617 0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.023 -5.541 -1.191 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.715 -6.612 -0.728 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.970 -4.919 -3.221 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.568 -6.620 -3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.618 -4.801 -3.402 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.365 -6.183 -2.355 1.00 0.00 H new ATOM 202 N ASN A 14 9.465 -2.121 -0.972 1.00 0.00 N ATOM 203 CA ASN A 14 10.123 -0.839 -1.164 1.00 0.00 C ATOM 204 C ASN A 14 9.897 0.025 0.060 1.00 0.00 C ATOM 205 O ASN A 14 10.289 1.202 0.088 1.00 0.00 O ATOM 206 CB ASN A 14 9.530 -0.093 -2.388 1.00 0.00 C ATOM 207 CG ASN A 14 9.640 -0.831 -3.723 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.620 -2.063 -3.789 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.731 -0.087 -4.791 1.00 0.00 N ATOM 0 H ASN A 14 8.456 -2.084 -1.120 1.00 0.00 H new ATOM 0 HA ASN A 14 11.185 -1.022 -1.327 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.478 0.113 -2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.031 0.870 -2.483 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.788 -0.522 -5.712 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.745 0.929 -4.705 1.00 0.00 H new