USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 ILE N :NH3+ 180:sc= -0.0932 (180deg=-0.0932) USER MOD Single : A 5 GLN : amide:sc= -0.576 K(o=-0.58,f=0.62) USER MOD Single : A 9 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.02) USER MOD Single : A 10 HIS : no HE2:sc= 0.536 K(o=0.54,f=-2.3!) USER MOD Single : A 13 THR OG1 : rot -9:sc= 0.275 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.756 4.588 -1.879 1.00 0.00 N ATOM 2 CA ILE A 1 -5.073 5.802 -1.348 1.00 0.00 C ATOM 3 C ILE A 1 -3.856 5.391 -0.507 1.00 0.00 C ATOM 4 O ILE A 1 -3.102 6.222 -0.043 1.00 0.00 O ATOM 5 CB ILE A 1 -6.151 6.525 -0.512 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.176 8.008 -0.895 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.873 6.393 0.992 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.936 8.710 -0.339 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.579 4.873 -2.447 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.094 4.050 -2.474 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.072 3.993 -1.087 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.685 6.456 -2.129 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.115 6.063 -0.722 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.208 8.112 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.078 8.479 -0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.650 6.913 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.868 5.339 1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.903 6.833 1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.960 9.764 -0.615 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.923 8.620 0.747 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.040 8.247 -0.752 1.00 0.00 H new ATOM 22 N CYS A 2 -3.654 4.117 -0.309 1.00 0.00 N ATOM 23 CA CYS A 2 -2.483 3.676 0.500 1.00 0.00 C ATOM 24 C CYS A 2 -1.270 3.443 -0.409 1.00 0.00 C ATOM 25 O CYS A 2 -1.362 2.796 -1.434 1.00 0.00 O ATOM 26 CB CYS A 2 -2.929 2.378 1.196 1.00 0.00 C ATOM 27 SG CYS A 2 -2.681 0.945 0.106 1.00 0.00 S ATOM 0 H CYS A 2 -4.244 3.367 -0.669 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.178 4.425 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.364 2.242 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.980 2.452 1.474 1.00 0.00 H new ATOM 32 N VAL A 3 -0.138 3.967 -0.036 1.00 0.00 N ATOM 33 CA VAL A 3 1.084 3.781 -0.869 1.00 0.00 C ATOM 34 C VAL A 3 2.226 3.252 -0.007 1.00 0.00 C ATOM 35 O VAL A 3 3.377 3.252 -0.395 1.00 0.00 O ATOM 36 CB VAL A 3 1.408 5.176 -1.382 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.783 5.178 -2.052 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.344 5.609 -2.392 1.00 0.00 C ATOM 0 H VAL A 3 -0.004 4.518 0.812 1.00 0.00 H new ATOM 0 HA VAL A 3 0.938 3.066 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 3 1.419 5.873 -0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.008 6.180 -2.417 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.541 4.876 -1.329 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.781 4.479 -2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.576 6.609 -2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.330 4.909 -3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.633 5.618 -1.910 1.00 0.00 H new ATOM 48 N VAL A 4 1.900 2.815 1.164 1.00 0.00 N ATOM 49 CA VAL A 4 2.942 2.286 2.097 1.00 0.00 C ATOM 50 C VAL A 4 3.677 1.096 1.483 1.00 0.00 C ATOM 51 O VAL A 4 3.288 0.558 0.465 1.00 0.00 O ATOM 52 CB VAL A 4 2.187 1.853 3.362 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.884 1.148 2.974 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.051 0.889 4.185 1.00 0.00 C ATOM 0 H VAL A 4 0.948 2.797 1.529 1.00 0.00 H new ATOM 0 HA VAL A 4 3.698 3.041 2.313 1.00 0.00 H new ATOM 0 HB VAL A 4 1.963 2.739 3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.353 0.843 3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.259 1.830 2.398 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.112 0.268 2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.507 0.587 5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.283 0.008 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.977 1.386 4.473 1.00 0.00 H new ATOM 64 N GLN A 5 4.742 0.689 2.115 1.00 0.00 N ATOM 65 CA GLN A 5 5.539 -0.465 1.615 1.00 0.00 C ATOM 66 C GLN A 5 5.613 -0.459 0.093 1.00 0.00 C ATOM 67 O GLN A 5 4.788 -1.029 -0.592 1.00 0.00 O ATOM 68 CB GLN A 5 4.813 -1.711 2.093 1.00 0.00 C ATOM 69 CG GLN A 5 5.249 -2.049 3.522 1.00 0.00 C ATOM 70 CD GLN A 5 4.026 -2.417 4.365 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.203 -3.211 3.952 1.00 0.00 O ATOM 72 NE2 GLN A 5 3.873 -1.873 5.543 1.00 0.00 N ATOM 0 H GLN A 5 5.099 1.114 2.971 1.00 0.00 H new ATOM 0 HA GLN A 5 6.563 -0.421 1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.735 -1.550 2.060 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.031 -2.547 1.429 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.956 -2.878 3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.765 -1.197 3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.563 -1.207 5.891 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.064 -2.115 6.115 1.00 0.00 H new ATOM 81 N ASP A 6 6.607 0.180 -0.422 1.00 0.00 N ATOM 82 CA ASP A 6 6.785 0.245 -1.911 1.00 0.00 C ATOM 83 C ASP A 6 6.577 -1.139 -2.526 1.00 0.00 C ATOM 84 O ASP A 6 6.004 -1.283 -3.589 1.00 0.00 O ATOM 85 CB ASP A 6 8.235 0.701 -2.192 1.00 0.00 C ATOM 86 CG ASP A 6 9.112 0.647 -0.936 1.00 0.00 C ATOM 87 OD1 ASP A 6 9.406 -0.450 -0.491 1.00 0.00 O ATOM 88 OD2 ASP A 6 9.472 1.702 -0.441 1.00 0.00 O ATOM 0 H ASP A 6 7.320 0.671 0.118 1.00 0.00 H new ATOM 0 HA ASP A 6 6.062 0.937 -2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.670 0.067 -2.965 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.225 1.719 -2.583 1.00 0.00 H new ATOM 93 N TRP A 7 7.062 -2.152 -1.872 1.00 0.00 N ATOM 94 CA TRP A 7 6.925 -3.537 -2.409 1.00 0.00 C ATOM 95 C TRP A 7 6.020 -4.374 -1.511 1.00 0.00 C ATOM 96 O TRP A 7 5.606 -5.460 -1.864 1.00 0.00 O ATOM 97 CB TRP A 7 8.347 -4.107 -2.398 1.00 0.00 C ATOM 98 CG TRP A 7 9.072 -3.681 -1.154 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.118 -2.829 -1.125 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.821 -4.059 0.229 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.529 -2.664 0.184 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.759 -3.402 1.057 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.880 -4.900 0.835 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.762 -3.577 2.443 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.876 -5.080 2.228 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.817 -4.420 3.030 1.00 0.00 C ATOM 0 H TRP A 7 7.552 -2.083 -0.980 1.00 0.00 H new ATOM 0 HA TRP A 7 6.481 -3.545 -3.404 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.310 -5.195 -2.450 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.890 -3.764 -3.279 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.562 -2.353 -1.986 1.00 0.00 H new ATOM 0 HE1 TRP A 7 11.307 -2.069 0.469 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.151 -5.415 0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.489 -3.064 3.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.144 -5.730 2.683 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.811 -4.563 4.100 1.00 0.00 H new ATOM 117 N GLY A 8 5.724 -3.884 -0.349 1.00 0.00 N ATOM 118 CA GLY A 8 4.861 -4.654 0.583 1.00 0.00 C ATOM 119 C GLY A 8 3.407 -4.218 0.405 1.00 0.00 C ATOM 120 O GLY A 8 2.796 -3.675 1.303 1.00 0.00 O ATOM 0 H GLY A 8 6.042 -2.980 0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.959 -5.722 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.179 -4.487 1.612 1.00 0.00 H new ATOM 124 N HIS A 9 2.851 -4.453 -0.749 1.00 0.00 N ATOM 125 CA HIS A 9 1.434 -4.054 -0.989 1.00 0.00 C ATOM 126 C HIS A 9 0.491 -5.072 -0.341 1.00 0.00 C ATOM 127 O HIS A 9 0.897 -6.158 0.025 1.00 0.00 O ATOM 128 CB HIS A 9 1.274 -4.058 -2.509 1.00 0.00 C ATOM 129 CG HIS A 9 1.654 -2.707 -3.052 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.450 -2.358 -4.379 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.225 -1.609 -2.459 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.893 -1.096 -4.537 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.375 -0.593 -3.397 1.00 0.00 N ATOM 0 H HIS A 9 3.315 -4.904 -1.538 1.00 0.00 H new ATOM 0 HA HIS A 9 1.195 -3.080 -0.561 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.904 -4.830 -2.951 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.244 -4.294 -2.777 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.514 -1.544 -1.421 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.862 -0.556 -5.472 1.00 0.00 H new ATOM 0 HE2 HIS A 9 2.768 0.336 -3.247 1.00 0.00 H new ATOM 141 N HIS A 10 -0.758 -4.727 -0.175 1.00 0.00 N ATOM 142 CA HIS A 10 -1.705 -5.680 0.471 1.00 0.00 C ATOM 143 C HIS A 10 -2.989 -5.834 -0.352 1.00 0.00 C ATOM 144 O HIS A 10 -3.140 -6.773 -1.108 1.00 0.00 O ATOM 145 CB HIS A 10 -2.015 -5.058 1.832 1.00 0.00 C ATOM 146 CG HIS A 10 -1.351 -5.860 2.920 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.094 -6.426 2.766 1.00 0.00 N ATOM 148 CD2 HIS A 10 -1.758 -6.195 4.187 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.206 -7.066 3.912 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.776 -6.956 4.811 1.00 0.00 N ATOM 0 H HIS A 10 -1.161 -3.833 -0.457 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.277 -6.679 0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.662 -4.027 1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.093 -5.031 1.993 1.00 0.00 H new ATOM 0 HD1 HIS A 10 0.496 -6.368 1.936 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.700 -5.910 4.632 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.128 -7.602 4.083 1.00 0.00 H new ATOM 158 N ARG A 11 -3.923 -4.932 -0.201 1.00 0.00 N ATOM 159 CA ARG A 11 -5.199 -5.053 -0.967 1.00 0.00 C ATOM 160 C ARG A 11 -6.070 -3.793 -0.810 1.00 0.00 C ATOM 161 O ARG A 11 -7.266 -3.866 -0.617 1.00 0.00 O ATOM 162 CB ARG A 11 -5.879 -6.312 -0.394 1.00 0.00 C ATOM 163 CG ARG A 11 -6.648 -6.012 0.903 1.00 0.00 C ATOM 164 CD ARG A 11 -5.686 -5.654 2.036 1.00 0.00 C ATOM 165 NE ARG A 11 -6.520 -4.902 3.014 1.00 0.00 N ATOM 166 CZ ARG A 11 -7.078 -5.525 4.014 1.00 0.00 C ATOM 167 NH1 ARG A 11 -6.342 -6.004 4.979 1.00 0.00 N ATOM 168 NH2 ARG A 11 -8.375 -5.665 4.052 1.00 0.00 N ATOM 0 H ARG A 11 -3.859 -4.122 0.415 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.033 -5.143 -2.041 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.565 -6.723 -1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.125 -7.075 -0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.343 -5.189 0.737 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.244 -6.880 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.255 -6.548 2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.856 -5.048 1.674 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.655 -3.897 2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.329 -5.891 4.952 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.780 -6.491 5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.951 -5.287 3.300 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.813 -6.152 4.834 1.00 0.00 H new ATOM 182 N CYS A 12 -5.488 -2.628 -0.924 1.00 0.00 N ATOM 183 CA CYS A 12 -6.298 -1.379 -0.794 1.00 0.00 C ATOM 184 C CYS A 12 -7.269 -1.238 -1.972 1.00 0.00 C ATOM 185 O CYS A 12 -7.266 -0.242 -2.666 1.00 0.00 O ATOM 186 CB CYS A 12 -5.285 -0.236 -0.837 1.00 0.00 C ATOM 187 SG CYS A 12 -4.176 -0.326 0.587 1.00 0.00 S ATOM 0 H CYS A 12 -4.493 -2.487 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.890 -1.383 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.707 -0.288 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.807 0.721 -0.840 1.00 0.00 H new ATOM 192 N THR A 13 -8.104 -2.217 -2.199 1.00 0.00 N ATOM 193 CA THR A 13 -9.074 -2.123 -3.331 1.00 0.00 C ATOM 194 C THR A 13 -10.131 -3.223 -3.215 1.00 0.00 C ATOM 195 O THR A 13 -11.167 -3.033 -2.608 1.00 0.00 O ATOM 196 CB THR A 13 -8.236 -2.317 -4.597 1.00 0.00 C ATOM 197 OG1 THR A 13 -7.375 -1.201 -4.773 1.00 0.00 O ATOM 198 CG2 THR A 13 -9.162 -2.442 -5.810 1.00 0.00 C ATOM 0 H THR A 13 -8.157 -3.076 -1.652 1.00 0.00 H new ATOM 0 HA THR A 13 -9.604 -1.171 -3.338 1.00 0.00 H new ATOM 0 HB THR A 13 -7.640 -3.224 -4.500 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.613 -0.500 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.565 -2.580 -6.711 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.822 -3.299 -5.677 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.760 -1.536 -5.906 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.911 -4.377 -3.780 1.00 0.00 N TER 209 NH2 A 14