USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 Single : A 2 HIS : no HE2:sc= -1.39 K(o=-1.4,f=-3.9) USER MOD Single : A 5 GLN : amide:sc= -1.66 X(o=-1.7,f=-1.6) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 80:sc= -0.801 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00719 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.140 -0.742 -4.878 1.00 72.12 N ATOM 9 CA HIS A 2 -6.837 -0.204 -5.255 1.00 14.14 C ATOM 10 C HIS A 2 -5.850 -0.312 -4.097 1.00 13.43 C ATOM 11 O HIS A 2 -6.227 -0.186 -2.931 1.00 15.10 O ATOM 12 CB HIS A 2 -6.971 1.254 -5.693 1.00 74.23 C ATOM 13 CG HIS A 2 -5.756 2.081 -5.404 1.00 44.44 C ATOM 14 ND1 HIS A 2 -5.657 2.923 -4.317 1.00 23.22 N ATOM 15 CD2 HIS A 2 -4.581 2.189 -6.070 1.00 11.55 C ATOM 16 CE1 HIS A 2 -4.478 3.515 -4.326 1.00 65.11 C ATOM 17 NE2 HIS A 2 -3.804 3.087 -5.379 1.00 60.23 N ATOM 0 HA HIS A 2 -6.456 -0.792 -6.090 1.00 14.14 H new ATOM 0 HB2 HIS A 2 -7.176 1.286 -6.763 1.00 74.23 H new ATOM 0 HB3 HIS A 2 -7.830 1.698 -5.191 1.00 74.23 H new ATOM 0 HD1 HIS A 2 -6.383 3.066 -3.615 1.00 23.22 H new ATOM 0 HD2 HIS A 2 -4.307 1.667 -6.975 1.00 11.55 H new ATOM 0 HE1 HIS A 2 -4.124 4.228 -3.597 1.00 65.11 H new ATOM 24 N CYS A 3 -4.584 -0.545 -4.424 1.00 63.20 N ATOM 25 CA CYS A 3 -3.542 -0.670 -3.412 1.00 64.10 C ATOM 26 C CYS A 3 -2.275 0.063 -3.842 1.00 52.41 C ATOM 27 O CYS A 3 -2.131 0.447 -5.003 1.00 32.22 O ATOM 28 CB CYS A 3 -3.227 -2.146 -3.154 1.00 75.34 C ATOM 29 SG CYS A 3 -4.663 -3.131 -2.620 1.00 14.22 S ATOM 0 H CYS A 3 -4.254 -0.651 -5.383 1.00 63.20 H new ATOM 0 HA CYS A 3 -3.909 -0.216 -2.491 1.00 64.10 H new ATOM 0 HB2 CYS A 3 -2.818 -2.584 -4.065 1.00 75.34 H new ATOM 0 HB3 CYS A 3 -2.451 -2.213 -2.392 1.00 75.34 H new ATOM 33 N ILE A 4 -1.361 0.256 -2.898 1.00 1.12 N ATOM 34 CA ILE A 4 -0.106 0.942 -3.179 1.00 42.41 C ATOM 35 C ILE A 4 1.052 0.302 -2.421 1.00 2.31 C ATOM 36 O ILE A 4 0.890 -0.158 -1.291 1.00 35.12 O ATOM 37 CB ILE A 4 -0.186 2.434 -2.807 1.00 51.34 C ATOM 38 CG1 ILE A 4 -0.488 2.596 -1.315 1.00 53.23 C ATOM 39 CG2 ILE A 4 -1.245 3.133 -3.647 1.00 0.10 C ATOM 40 CD1 ILE A 4 0.752 2.692 -0.455 1.00 12.45 C ATOM 0 H ILE A 4 -1.466 -0.053 -1.932 1.00 1.12 H new ATOM 0 HA ILE A 4 0.071 0.852 -4.251 1.00 42.41 H new ATOM 0 HB ILE A 4 0.779 2.897 -3.015 1.00 51.34 H new ATOM 0 HG12 ILE A 4 -1.091 3.492 -1.170 1.00 53.23 H new ATOM 0 HG13 ILE A 4 -1.088 1.750 -0.980 1.00 53.23 H new ATOM 0 HG21 ILE A 4 -1.290 4.187 -3.373 1.00 0.10 H new ATOM 0 HG22 ILE A 4 -0.989 3.043 -4.703 1.00 0.10 H new ATOM 0 HG23 ILE A 4 -2.215 2.670 -3.468 1.00 0.10 H new ATOM 0 HD11 ILE A 4 0.462 2.805 0.590 1.00 12.45 H new ATOM 0 HD12 ILE A 4 1.346 1.785 -0.571 1.00 12.45 H new ATOM 0 HD13 ILE A 4 1.343 3.555 -0.763 1.00 12.45 H new ATOM 51 N GLN A 5 2.223 0.279 -3.049 1.00 54.12 N ATOM 52 CA GLN A 5 3.410 -0.303 -2.433 1.00 52.02 C ATOM 53 C GLN A 5 4.311 0.783 -1.854 1.00 63.33 C ATOM 54 O GLN A 5 4.602 1.779 -2.515 1.00 30.32 O ATOM 55 CB GLN A 5 4.186 -1.135 -3.457 1.00 11.05 C ATOM 56 CG GLN A 5 5.020 -2.243 -2.834 1.00 35.13 C ATOM 57 CD GLN A 5 6.113 -1.712 -1.928 1.00 34.43 C ATOM 58 OE1 GLN A 5 6.186 -2.065 -0.751 1.00 65.50 O ATOM 59 NE2 GLN A 5 6.970 -0.856 -2.472 1.00 63.44 N ATOM 0 H GLN A 5 2.375 0.657 -3.984 1.00 54.12 H new ATOM 0 HA GLN A 5 3.086 -0.952 -1.619 1.00 52.02 H new ATOM 0 HB2 GLN A 5 3.482 -1.575 -4.164 1.00 11.05 H new ATOM 0 HB3 GLN A 5 4.840 -0.476 -4.027 1.00 11.05 H new ATOM 0 HG2 GLN A 5 4.369 -2.905 -2.262 1.00 35.13 H new ATOM 0 HG3 GLN A 5 5.469 -2.843 -3.625 1.00 35.13 H new ATOM 0 HE21 GLN A 5 6.873 -0.590 -3.452 1.00 63.44 H new ATOM 0 HE22 GLN A 5 7.726 -0.464 -1.910 1.00 63.44 H new ATOM 66 N VAL A 6 4.750 0.582 -0.616 1.00 22.13 N ATOM 67 CA VAL A 6 5.618 1.543 0.053 1.00 12.13 C ATOM 68 C VAL A 6 6.539 0.852 1.052 1.00 23.54 C ATOM 69 O VAL A 6 6.261 -0.248 1.531 1.00 75.11 O ATOM 70 CB VAL A 6 4.801 2.623 0.788 1.00 23.22 C ATOM 71 CG1 VAL A 6 4.331 3.693 -0.186 1.00 43.42 C ATOM 72 CG2 VAL A 6 3.619 1.995 1.512 1.00 44.23 C ATOM 0 H VAL A 6 4.519 -0.238 -0.056 1.00 22.13 H new ATOM 0 HA VAL A 6 6.219 2.017 -0.723 1.00 12.13 H new ATOM 0 HB VAL A 6 5.443 3.097 1.530 1.00 23.22 H new ATOM 0 HG11 VAL A 6 3.756 4.447 0.351 1.00 43.42 H new ATOM 0 HG12 VAL A 6 5.195 4.163 -0.656 1.00 43.42 H new ATOM 0 HG13 VAL A 6 3.705 3.237 -0.953 1.00 43.42 H new ATOM 0 HG21 VAL A 6 3.053 2.772 2.026 1.00 44.23 H new ATOM 0 HG22 VAL A 6 2.975 1.494 0.790 1.00 44.23 H new ATOM 0 HG23 VAL A 6 3.982 1.269 2.240 1.00 44.23 H new ATOM 82 N PRO A 7 7.663 1.508 1.374 1.00 1.14 N ATOM 83 CA PRO A 7 8.647 0.975 2.319 1.00 2.33 C ATOM 84 C PRO A 7 8.127 0.962 3.754 1.00 74.45 C ATOM 85 O PRO A 7 7.395 1.854 4.182 1.00 34.31 O ATOM 86 CB PRO A 7 9.826 1.942 2.188 1.00 33.42 C ATOM 87 CG PRO A 7 9.219 3.217 1.712 1.00 21.55 C ATOM 88 CD PRO A 7 8.058 2.822 0.842 1.00 31.01 C ATOM 0 HA PRO A 7 8.901 -0.062 2.099 1.00 2.33 H new ATOM 0 HB2 PRO A 7 10.335 2.078 3.142 1.00 33.42 H new ATOM 0 HB3 PRO A 7 10.568 1.569 1.482 1.00 33.42 H new ATOM 0 HG2 PRO A 7 8.888 3.829 2.551 1.00 21.55 H new ATOM 0 HG3 PRO A 7 9.943 3.809 1.152 1.00 21.55 H new ATOM 0 HD2 PRO A 7 7.243 3.543 0.908 1.00 31.01 H new ATOM 0 HD3 PRO A 7 8.345 2.760 -0.208 1.00 31.01 H new ATOM 93 N PRO A 8 8.513 -0.072 4.514 1.00 21.11 N ATOM 94 CA PRO A 8 9.384 -1.141 4.016 1.00 0.23 C ATOM 95 C PRO A 8 8.685 -2.029 2.992 1.00 21.32 C ATOM 96 O PRO A 8 7.468 -1.958 2.823 1.00 21.41 O ATOM 97 CB PRO A 8 9.721 -1.942 5.276 1.00 62.22 C ATOM 98 CG PRO A 8 8.583 -1.684 6.203 1.00 3.11 C ATOM 99 CD PRO A 8 8.128 -0.281 5.920 1.00 14.14 C ATOM 0 HA PRO A 8 10.259 -0.745 3.500 1.00 0.23 H new ATOM 0 HB2 PRO A 8 9.819 -3.005 5.055 1.00 62.22 H new ATOM 0 HB3 PRO A 8 10.667 -1.618 5.710 1.00 62.22 H new ATOM 0 HG2 PRO A 8 7.775 -2.397 6.037 1.00 3.11 H new ATOM 0 HG3 PRO A 8 8.894 -1.791 7.242 1.00 3.11 H new ATOM 0 HD2 PRO A 8 7.053 -0.171 6.062 1.00 14.14 H new ATOM 0 HD3 PRO A 8 8.612 0.439 6.580 1.00 14.14 H new ATOM 104 N MET A 9 9.462 -2.863 2.311 1.00 23.23 N ATOM 105 CA MET A 9 8.916 -3.766 1.304 1.00 43.32 C ATOM 106 C MET A 9 7.603 -4.380 1.780 1.00 73.13 C ATOM 107 O MET A 9 6.676 -4.568 0.992 1.00 63.41 O ATOM 108 CB MET A 9 9.922 -4.873 0.982 1.00 61.24 C ATOM 109 CG MET A 9 9.565 -5.678 -0.259 1.00 13.33 C ATOM 110 SD MET A 9 10.903 -6.761 -0.793 1.00 54.15 S ATOM 111 CE MET A 9 11.322 -6.027 -2.372 1.00 33.50 C ATOM 0 H MET A 9 10.472 -2.933 2.437 1.00 23.23 H new ATOM 0 HA MET A 9 8.721 -3.188 0.401 1.00 43.32 H new ATOM 0 HB2 MET A 9 10.908 -4.428 0.845 1.00 61.24 H new ATOM 0 HB3 MET A 9 9.992 -5.548 1.835 1.00 61.24 H new ATOM 0 HG2 MET A 9 8.677 -6.277 -0.056 1.00 13.33 H new ATOM 0 HG3 MET A 9 9.310 -4.995 -1.069 1.00 13.33 H new ATOM 0 HE1 MET A 9 12.138 -6.587 -2.829 1.00 33.50 H new ATOM 0 HE2 MET A 9 10.452 -6.053 -3.028 1.00 33.50 H new ATOM 0 HE3 MET A 9 11.632 -4.993 -2.222 1.00 33.50 H new ATOM 119 N ALA A 10 7.532 -4.689 3.070 1.00 10.31 N ATOM 120 CA ALA A 10 6.332 -5.278 3.649 1.00 21.33 C ATOM 121 C ALA A 10 5.375 -4.200 4.147 1.00 42.20 C ATOM 122 O ALA A 10 5.182 -4.036 5.353 1.00 72.35 O ATOM 123 CB ALA A 10 6.702 -6.223 4.783 1.00 63.43 C ATOM 0 H ALA A 10 8.292 -4.541 3.734 1.00 10.31 H new ATOM 0 HA ALA A 10 5.824 -5.845 2.869 1.00 21.33 H new ATOM 0 HB1 ALA A 10 5.796 -6.656 5.206 1.00 63.43 H new ATOM 0 HB2 ALA A 10 7.340 -7.020 4.399 1.00 63.43 H new ATOM 0 HB3 ALA A 10 7.236 -5.671 5.557 1.00 63.43 H new ATOM 129 N THR A 11 4.780 -3.466 3.212 1.00 2.42 N ATOM 130 CA THR A 11 3.845 -2.403 3.558 1.00 54.21 C ATOM 131 C THR A 11 3.003 -1.999 2.352 1.00 11.22 C ATOM 132 O THR A 11 3.431 -1.194 1.526 1.00 23.54 O ATOM 133 CB THR A 11 4.582 -1.159 4.093 1.00 64.41 C ATOM 134 OG1 THR A 11 5.792 -1.553 4.747 1.00 65.25 O ATOM 135 CG2 THR A 11 3.702 -0.387 5.066 1.00 21.54 C ATOM 0 H THR A 11 4.929 -3.588 2.210 1.00 2.42 H new ATOM 0 HA THR A 11 3.194 -2.796 4.339 1.00 54.21 H new ATOM 0 HB THR A 11 4.819 -0.511 3.249 1.00 64.41 H new ATOM 0 HG1 THR A 11 6.485 -1.728 4.076 1.00 65.25 H new ATOM 0 HG21 THR A 11 4.242 0.487 5.431 1.00 21.54 H new ATOM 0 HG22 THR A 11 2.793 -0.065 4.558 1.00 21.54 H new ATOM 0 HG23 THR A 11 3.440 -1.029 5.907 1.00 21.54 H new ATOM 143 N GLU A 12 1.802 -2.564 2.261 1.00 73.32 N ATOM 144 CA GLU A 12 0.899 -2.262 1.155 1.00 71.04 C ATOM 145 C GLU A 12 -0.452 -1.777 1.674 1.00 51.15 C ATOM 146 O GLU A 12 -1.148 -2.498 2.390 1.00 54.24 O ATOM 147 CB GLU A 12 0.708 -3.496 0.273 1.00 63.11 C ATOM 148 CG GLU A 12 0.536 -4.785 1.059 1.00 71.02 C ATOM 149 CD GLU A 12 0.090 -5.945 0.188 1.00 53.31 C ATOM 150 OE1 GLU A 12 -0.119 -5.731 -1.025 1.00 53.42 O ATOM 151 OE2 GLU A 12 -0.050 -7.066 0.719 1.00 4.42 O ATOM 0 H GLU A 12 1.433 -3.232 2.938 1.00 73.32 H new ATOM 0 HA GLU A 12 1.346 -1.466 0.560 1.00 71.04 H new ATOM 0 HB2 GLU A 12 -0.166 -3.347 -0.361 1.00 63.11 H new ATOM 0 HB3 GLU A 12 1.568 -3.596 -0.389 1.00 63.11 H new ATOM 0 HG2 GLU A 12 1.479 -5.040 1.542 1.00 71.02 H new ATOM 0 HG3 GLU A 12 -0.196 -4.628 1.851 1.00 71.02 H new ATOM 156 N ILE A 13 -0.815 -0.554 1.307 1.00 33.01 N ATOM 157 CA ILE A 13 -2.083 0.026 1.734 1.00 51.02 C ATOM 158 C ILE A 13 -3.145 -0.115 0.648 1.00 3.01 C ATOM 159 O ILE A 13 -2.955 0.329 -0.484 1.00 43.14 O ATOM 160 CB ILE A 13 -1.928 1.516 2.092 1.00 4.43 C ATOM 161 CG1 ILE A 13 -0.889 1.691 3.202 1.00 71.11 C ATOM 162 CG2 ILE A 13 -3.267 2.101 2.515 1.00 22.52 C ATOM 163 CD1 ILE A 13 0.497 2.005 2.688 1.00 54.34 C ATOM 0 H ILE A 13 -0.250 0.055 0.715 1.00 33.01 H new ATOM 0 HA ILE A 13 -2.398 -0.523 2.622 1.00 51.02 H new ATOM 0 HB ILE A 13 -1.582 2.053 1.209 1.00 4.43 H new ATOM 0 HG12 ILE A 13 -1.211 2.492 3.867 1.00 71.11 H new ATOM 0 HG13 ILE A 13 -0.849 0.779 3.798 1.00 71.11 H new ATOM 0 HG21 ILE A 13 -3.141 3.154 2.765 1.00 22.52 H new ATOM 0 HG22 ILE A 13 -3.981 2.005 1.697 1.00 22.52 H new ATOM 0 HG23 ILE A 13 -3.640 1.563 3.387 1.00 22.52 H new ATOM 0 HD11 ILE A 13 1.181 2.116 3.530 1.00 54.34 H new ATOM 0 HD12 ILE A 13 0.840 1.193 2.046 1.00 54.34 H new ATOM 0 HD13 ILE A 13 0.472 2.933 2.117 1.00 54.34 H new ATOM 174 N CYS A 14 -4.265 -0.736 1.002 1.00 23.40 N ATOM 175 CA CYS A 14 -5.360 -0.936 0.060 1.00 2.14 C ATOM 176 C CYS A 14 -6.548 -0.046 0.411 1.00 31.52 C ATOM 177 O CYS A 14 -7.146 -0.182 1.478 1.00 15.05 O ATOM 178 CB CYS A 14 -5.793 -2.405 0.054 1.00 52.32 C ATOM 179 SG CYS A 14 -4.569 -3.536 -0.682 1.00 22.32 S ATOM 0 H CYS A 14 -4.438 -1.110 1.935 1.00 23.40 H new ATOM 0 HA CYS A 14 -5.006 -0.664 -0.934 1.00 2.14 H new ATOM 0 HB2 CYS A 14 -5.992 -2.719 1.079 1.00 52.32 H new ATOM 0 HB3 CYS A 14 -6.731 -2.494 -0.494 1.00 52.32 H new ATOM 183 N PHE A 15 -6.886 0.864 -0.495 1.00 33.31 N ATOM 184 CA PHE A 15 -8.002 1.779 -0.283 1.00 22.42 C ATOM 185 C PHE A 15 -9.306 1.009 -0.092 1.00 12.14 C ATOM 186 O PHE A 15 -9.318 -0.222 -0.090 1.00 61.11 O ATOM 187 CB PHE A 15 -8.133 2.740 -1.464 1.00 54.02 C ATOM 188 CG PHE A 15 -7.202 3.916 -1.388 1.00 61.33 C ATOM 189 CD1 PHE A 15 -5.838 3.726 -1.237 1.00 13.43 C ATOM 190 CD2 PHE A 15 -7.689 5.210 -1.467 1.00 51.01 C ATOM 191 CE1 PHE A 15 -4.977 4.805 -1.165 1.00 70.33 C ATOM 192 CE2 PHE A 15 -6.832 6.293 -1.399 1.00 20.52 C ATOM 193 CZ PHE A 15 -5.475 6.090 -1.245 1.00 61.53 C ATOM 0 H PHE A 15 -6.403 0.988 -1.385 1.00 33.31 H new ATOM 0 HA PHE A 15 -7.802 2.353 0.622 1.00 22.42 H new ATOM 0 HB2 PHE A 15 -7.942 2.195 -2.388 1.00 54.02 H new ATOM 0 HB3 PHE A 15 -9.160 3.103 -1.515 1.00 54.02 H new ATOM 0 HD1 PHE A 15 -5.443 2.723 -1.175 1.00 13.43 H new ATOM 0 HD2 PHE A 15 -8.750 5.375 -1.583 1.00 51.01 H new ATOM 0 HE1 PHE A 15 -3.916 4.643 -1.046 1.00 70.33 H new ATOM 0 HE2 PHE A 15 -7.224 7.297 -1.466 1.00 20.52 H new ATOM 0 HZ PHE A 15 -4.805 6.935 -1.187 1.00 61.53 H new ATOM 202 N SER A 16 -10.402 1.743 0.070 1.00 51.31 N ATOM 203 CA SER A 16 -11.710 1.132 0.267 1.00 73.44 C ATOM 204 C SER A 16 -12.090 0.263 -0.929 1.00 45.44 C ATOM 205 O SER A 16 -12.372 -0.927 -0.781 1.00 11.35 O ATOM 206 CB SER A 16 -12.774 2.210 0.484 1.00 12.33 C ATOM 207 OG SER A 16 -12.312 3.207 1.380 1.00 43.22 O ATOM 0 H SER A 16 -10.409 2.763 0.069 1.00 51.31 H new ATOM 0 HA SER A 16 -11.657 0.499 1.153 1.00 73.44 H new ATOM 0 HB2 SER A 16 -13.034 2.667 -0.471 1.00 12.33 H new ATOM 0 HB3 SER A 16 -13.683 1.755 0.878 1.00 12.33 H new ATOM 0 HG SER A 16 -13.008 3.886 1.502 1.00 43.22 H new ATOM 212 N ASP A 17 -12.091 0.865 -2.113 1.00 1.43 N ATOM 213 CA ASP A 17 -12.434 0.148 -3.335 1.00 65.32 C ATOM 214 C ASP A 17 -11.175 -0.298 -4.074 1.00 32.13 C ATOM 215 O ASP A 17 -11.150 -0.343 -5.305 1.00 73.33 O ATOM 216 CB ASP A 17 -13.290 1.027 -4.245 1.00 34.31 C ATOM 217 CG ASP A 17 -12.567 2.287 -4.682 1.00 23.12 C ATOM 218 OD1 ASP A 17 -12.555 3.265 -3.906 1.00 35.33 O ATOM 219 OD2 ASP A 17 -12.012 2.293 -5.800 1.00 52.44 O ATOM 0 H ASP A 17 -11.858 1.848 -2.252 1.00 1.43 H new ATOM 0 HA ASP A 17 -13.005 -0.738 -3.059 1.00 65.32 H new ATOM 0 HB2 ASP A 17 -13.583 0.456 -5.126 1.00 34.31 H new ATOM 0 HB3 ASP A 17 -14.207 1.300 -3.723 1.00 34.31 H new