USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 15 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Set 1.1: A 6 THR OG1 : rot -67:sc= 1.37 USER MOD Set 1.2: A 8 SER OG : rot -36:sc= 0.182 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.696 X(o=-0.7,f=-0.69) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0313 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.204 2.993 1.780 1.00 64.23 N ATOM 2 CA GLY A 1 -7.031 4.084 0.839 1.00 64.45 C ATOM 3 C GLY A 1 -6.721 3.598 -0.563 1.00 31.01 C ATOM 4 O GLY A 1 -7.629 3.329 -1.350 1.00 73.31 O ATOM 0 H3 GLY A 1 -7.414 3.378 2.723 1.00 64.23 H new ATOM 0 HA2 GLY A 1 -7.938 4.689 0.818 1.00 64.45 H new ATOM 0 HA3 GLY A 1 -6.224 4.731 1.182 1.00 64.45 H new ATOM 8 N HIS A 2 -5.434 3.485 -0.878 1.00 64.22 N ATOM 9 CA HIS A 2 -5.007 3.029 -2.196 1.00 3.32 C ATOM 10 C HIS A 2 -3.702 2.244 -2.103 1.00 73.13 C ATOM 11 O HIS A 2 -3.307 1.803 -1.023 1.00 35.04 O ATOM 12 CB HIS A 2 -4.834 4.219 -3.140 1.00 10.42 C ATOM 13 CG HIS A 2 -5.975 5.187 -3.099 1.00 63.32 C ATOM 14 ND1 HIS A 2 -5.966 6.330 -2.328 1.00 62.42 N ATOM 15 CD2 HIS A 2 -7.167 5.178 -3.742 1.00 42.22 C ATOM 16 CE1 HIS A 2 -7.103 6.982 -2.498 1.00 15.32 C ATOM 17 NE2 HIS A 2 -7.849 6.304 -3.351 1.00 72.13 N ATOM 0 H HIS A 2 -4.670 3.703 -0.239 1.00 64.22 H new ATOM 0 HA HIS A 2 -5.779 2.370 -2.593 1.00 3.32 H new ATOM 0 HB2 HIS A 2 -3.914 4.744 -2.884 1.00 10.42 H new ATOM 0 HB3 HIS A 2 -4.718 3.850 -4.159 1.00 10.42 H new ATOM 0 HD2 HIS A 2 -7.516 4.425 -4.433 1.00 42.22 H new ATOM 0 HE1 HIS A 2 -7.376 7.911 -2.020 1.00 15.32 H new ATOM 0 HE2 HIS A 2 -8.780 6.573 -3.668 1.00 72.13 H new ATOM 25 N CYS A 3 -3.037 2.074 -3.240 1.00 43.41 N ATOM 26 CA CYS A 3 -1.777 1.342 -3.287 1.00 0.05 C ATOM 27 C CYS A 3 -0.592 2.301 -3.329 1.00 41.24 C ATOM 28 O CYS A 3 -0.375 2.993 -4.324 1.00 64.43 O ATOM 29 CB CYS A 3 -1.744 0.419 -4.508 1.00 35.42 C ATOM 30 SG CYS A 3 -3.272 -0.542 -4.755 1.00 71.54 S ATOM 0 H CYS A 3 -3.350 2.433 -4.142 1.00 43.41 H new ATOM 0 HA CYS A 3 -1.702 0.739 -2.382 1.00 0.05 H new ATOM 0 HB2 CYS A 3 -1.557 1.019 -5.399 1.00 35.42 H new ATOM 0 HB3 CYS A 3 -0.906 -0.271 -4.406 1.00 35.42 H new ATOM 35 N ILE A 4 0.173 2.336 -2.243 1.00 1.22 N ATOM 36 CA ILE A 4 1.338 3.209 -2.157 1.00 33.45 C ATOM 37 C ILE A 4 2.586 2.423 -1.774 1.00 4.34 C ATOM 38 O ILE A 4 2.515 1.320 -1.231 1.00 32.11 O ATOM 39 CB ILE A 4 1.120 4.337 -1.131 1.00 20.52 C ATOM 40 CG1 ILE A 4 0.248 3.844 0.026 1.00 21.01 C ATOM 41 CG2 ILE A 4 0.486 5.547 -1.801 1.00 21.14 C ATOM 42 CD1 ILE A 4 0.557 4.516 1.344 1.00 15.15 C ATOM 0 H ILE A 4 0.007 1.770 -1.411 1.00 1.22 H new ATOM 0 HA ILE A 4 1.478 3.649 -3.145 1.00 33.45 H new ATOM 0 HB ILE A 4 2.089 4.634 -0.729 1.00 20.52 H new ATOM 0 HG12 ILE A 4 -0.800 4.013 -0.222 1.00 21.01 H new ATOM 0 HG13 ILE A 4 0.380 2.768 0.137 1.00 21.01 H new ATOM 0 HG21 ILE A 4 0.338 6.336 -1.063 1.00 21.14 H new ATOM 0 HG22 ILE A 4 1.141 5.909 -2.593 1.00 21.14 H new ATOM 0 HG23 ILE A 4 -0.476 5.264 -2.227 1.00 21.14 H new ATOM 0 HD11 ILE A 4 -0.099 4.118 2.118 1.00 15.15 H new ATOM 0 HD12 ILE A 4 1.595 4.326 1.615 1.00 15.15 H new ATOM 0 HD13 ILE A 4 0.397 5.590 1.251 1.00 15.15 H new ATOM 54 N PRO A 5 3.761 3.003 -2.061 1.00 11.42 N ATOM 55 CA PRO A 5 5.050 2.375 -1.754 1.00 52.44 C ATOM 56 C PRO A 5 5.328 2.327 -0.255 1.00 44.41 C ATOM 57 O PRO A 5 4.843 3.166 0.505 1.00 60.40 O ATOM 58 CB PRO A 5 6.063 3.282 -2.456 1.00 23.10 C ATOM 59 CG PRO A 5 5.388 4.608 -2.543 1.00 25.11 C ATOM 60 CD PRO A 5 3.922 4.316 -2.708 1.00 51.24 C ATOM 0 HA PRO A 5 5.087 1.337 -2.084 1.00 52.44 H new ATOM 0 HB2 PRO A 5 6.993 3.348 -1.892 1.00 23.10 H new ATOM 0 HB3 PRO A 5 6.316 2.901 -3.445 1.00 23.10 H new ATOM 0 HG2 PRO A 5 5.570 5.198 -1.645 1.00 25.11 H new ATOM 0 HG3 PRO A 5 5.768 5.185 -3.386 1.00 25.11 H new ATOM 0 HD2 PRO A 5 3.304 5.077 -2.231 1.00 51.24 H new ATOM 0 HD3 PRO A 5 3.634 4.284 -3.759 1.00 51.24 H new ATOM 68 N THR A 6 6.113 1.340 0.165 1.00 50.35 N ATOM 69 CA THR A 6 6.457 1.182 1.573 1.00 34.52 C ATOM 70 C THR A 6 7.887 0.683 1.738 1.00 11.51 C ATOM 71 O THR A 6 8.578 0.411 0.757 1.00 44.13 O ATOM 72 CB THR A 6 5.498 0.204 2.278 1.00 54.10 C ATOM 73 OG1 THR A 6 5.853 -1.146 1.957 1.00 20.22 O ATOM 74 CG2 THR A 6 4.057 0.466 1.867 1.00 64.21 C ATOM 0 H THR A 6 6.523 0.637 -0.450 1.00 50.35 H new ATOM 0 HA THR A 6 6.365 2.166 2.033 1.00 34.52 H new ATOM 0 HB THR A 6 5.585 0.357 3.354 1.00 54.10 H new ATOM 0 HG1 THR A 6 5.684 -1.311 1.006 1.00 20.22 H new ATOM 0 HG21 THR A 6 3.399 -0.237 2.378 1.00 64.21 H new ATOM 0 HG22 THR A 6 3.781 1.485 2.139 1.00 64.21 H new ATOM 0 HG23 THR A 6 3.957 0.338 0.789 1.00 64.21 H new ATOM 82 N THR A 7 8.326 0.563 2.987 1.00 50.41 N ATOM 83 CA THR A 7 9.676 0.097 3.281 1.00 2.01 C ATOM 84 C THR A 7 9.947 -1.250 2.621 1.00 42.52 C ATOM 85 O THR A 7 11.074 -1.538 2.216 1.00 60.31 O ATOM 86 CB THR A 7 9.907 -0.032 4.798 1.00 11.41 C ATOM 87 OG1 THR A 7 8.679 -0.363 5.455 1.00 12.33 O ATOM 88 CG2 THR A 7 10.462 1.262 5.373 1.00 63.14 C ATOM 0 H THR A 7 7.766 0.782 3.811 1.00 50.41 H new ATOM 0 HA THR A 7 10.363 0.841 2.878 1.00 2.01 H new ATOM 0 HB THR A 7 10.634 -0.827 4.965 1.00 11.41 H new ATOM 0 HG1 THR A 7 8.835 -0.445 6.419 1.00 12.33 H new ATOM 0 HG21 THR A 7 10.617 1.147 6.446 1.00 63.14 H new ATOM 0 HG22 THR A 7 11.412 1.496 4.892 1.00 63.14 H new ATOM 0 HG23 THR A 7 9.755 2.072 5.194 1.00 63.14 H new ATOM 96 N SER A 8 8.909 -2.073 2.516 1.00 62.13 N ATOM 97 CA SER A 8 9.037 -3.392 1.908 1.00 45.11 C ATOM 98 C SER A 8 8.719 -3.335 0.417 1.00 3.02 C ATOM 99 O SER A 8 9.163 -4.182 -0.358 1.00 51.14 O ATOM 100 CB SER A 8 8.108 -4.389 2.601 1.00 32.12 C ATOM 101 OG SER A 8 6.752 -4.130 2.284 1.00 63.31 O ATOM 0 H SER A 8 7.969 -1.850 2.844 1.00 62.13 H new ATOM 0 HA SER A 8 10.068 -3.723 2.030 1.00 45.11 H new ATOM 0 HB2 SER A 8 8.368 -5.403 2.298 1.00 32.12 H new ATOM 0 HB3 SER A 8 8.249 -4.332 3.680 1.00 32.12 H new ATOM 0 HG SER A 8 6.612 -3.163 2.214 1.00 63.31 H new ATOM 107 N GLY A 9 7.944 -2.330 0.020 1.00 34.33 N ATOM 108 CA GLY A 9 7.577 -2.180 -1.376 1.00 42.42 C ATOM 109 C GLY A 9 6.163 -1.665 -1.552 1.00 65.14 C ATOM 110 O GLY A 9 5.519 -1.219 -0.603 1.00 75.52 O ATOM 0 H GLY A 9 7.563 -1.616 0.641 1.00 34.33 H new ATOM 0 HA2 GLY A 9 8.273 -1.494 -1.860 1.00 42.42 H new ATOM 0 HA3 GLY A 9 7.675 -3.142 -1.880 1.00 42.42 H new ATOM 114 N PRO A 10 5.660 -1.720 -2.794 1.00 21.22 N ATOM 115 CA PRO A 10 4.308 -1.259 -3.122 1.00 22.01 C ATOM 116 C PRO A 10 3.229 -2.164 -2.538 1.00 21.21 C ATOM 117 O PRO A 10 3.114 -3.331 -2.915 1.00 1.02 O ATOM 118 CB PRO A 10 4.278 -1.307 -4.652 1.00 31.34 C ATOM 119 CG PRO A 10 5.294 -2.334 -5.018 1.00 71.43 C ATOM 120 CD PRO A 10 6.372 -2.239 -3.975 1.00 54.21 C ATOM 0 HA PRO A 10 4.103 -0.271 -2.709 1.00 22.01 H new ATOM 0 HB2 PRO A 10 3.289 -1.579 -5.020 1.00 31.34 H new ATOM 0 HB3 PRO A 10 4.523 -0.336 -5.084 1.00 31.34 H new ATOM 0 HG2 PRO A 10 4.853 -3.331 -5.034 1.00 71.43 H new ATOM 0 HG3 PRO A 10 5.697 -2.147 -6.014 1.00 71.43 H new ATOM 0 HD2 PRO A 10 6.825 -3.210 -3.776 1.00 54.21 H new ATOM 0 HD3 PRO A 10 7.175 -1.570 -4.286 1.00 54.21 H new ATOM 128 N ILE A 11 2.439 -1.619 -1.619 1.00 70.10 N ATOM 129 CA ILE A 11 1.368 -2.379 -0.985 1.00 52.04 C ATOM 130 C ILE A 11 0.005 -1.771 -1.297 1.00 53.13 C ATOM 131 O ILE A 11 -0.160 -0.551 -1.289 1.00 54.14 O ATOM 132 CB ILE A 11 1.552 -2.443 0.543 1.00 0.12 C ATOM 133 CG1 ILE A 11 2.950 -2.962 0.889 1.00 23.32 C ATOM 134 CG2 ILE A 11 0.484 -3.327 1.168 1.00 1.13 C ATOM 135 CD1 ILE A 11 3.223 -4.355 0.368 1.00 3.31 C ATOM 0 H ILE A 11 2.520 -0.655 -1.297 1.00 70.10 H new ATOM 0 HA ILE A 11 1.414 -3.390 -1.391 1.00 52.04 H new ATOM 0 HB ILE A 11 1.447 -1.437 0.949 1.00 0.12 H new ATOM 0 HG12 ILE A 11 3.694 -2.278 0.481 1.00 23.32 H new ATOM 0 HG13 ILE A 11 3.073 -2.957 1.972 1.00 23.32 H new ATOM 0 HG21 ILE A 11 0.627 -3.362 2.248 1.00 1.13 H new ATOM 0 HG22 ILE A 11 -0.502 -2.919 0.946 1.00 1.13 H new ATOM 0 HG23 ILE A 11 0.560 -4.334 0.759 1.00 1.13 H new ATOM 0 HD11 ILE A 11 4.231 -4.658 0.650 1.00 3.31 H new ATOM 0 HD12 ILE A 11 2.502 -5.051 0.796 1.00 3.31 H new ATOM 0 HD13 ILE A 11 3.133 -4.361 -0.718 1.00 3.31 H new ATOM 147 N CYS A 12 -0.971 -2.630 -1.569 1.00 31.41 N ATOM 148 CA CYS A 12 -2.322 -2.179 -1.882 1.00 32.20 C ATOM 149 C CYS A 12 -3.203 -2.195 -0.636 1.00 11.04 C ATOM 150 O CYS A 12 -3.673 -3.250 -0.209 1.00 72.14 O ATOM 151 CB CYS A 12 -2.939 -3.064 -2.967 1.00 63.05 C ATOM 152 SG CYS A 12 -2.565 -2.526 -4.667 1.00 41.24 S ATOM 0 H CYS A 12 -0.852 -3.643 -1.579 1.00 31.41 H new ATOM 0 HA CYS A 12 -2.260 -1.155 -2.249 1.00 32.20 H new ATOM 0 HB2 CYS A 12 -2.583 -4.085 -2.834 1.00 63.05 H new ATOM 0 HB3 CYS A 12 -4.021 -3.084 -2.833 1.00 63.05 H new ATOM 157 N LEU A 13 -3.422 -1.019 -0.059 1.00 31.21 N ATOM 158 CA LEU A 13 -4.247 -0.896 1.138 1.00 31.02 C ATOM 159 C LEU A 13 -5.721 -0.754 0.772 1.00 1.35 C ATOM 160 O LEU A 13 -6.088 0.084 -0.050 1.00 61.44 O ATOM 161 CB LEU A 13 -3.798 0.307 1.969 1.00 11.01 C ATOM 162 CG LEU A 13 -2.521 0.118 2.790 1.00 23.24 C ATOM 163 CD1 LEU A 13 -1.312 -0.001 1.874 1.00 72.03 C ATOM 164 CD2 LEU A 13 -2.341 1.268 3.768 1.00 75.33 C ATOM 0 H LEU A 13 -3.040 -0.137 -0.400 1.00 31.21 H new ATOM 0 HA LEU A 13 -4.125 -1.804 1.728 1.00 31.02 H new ATOM 0 HB2 LEU A 13 -3.652 1.153 1.297 1.00 11.01 H new ATOM 0 HB3 LEU A 13 -4.607 0.576 2.649 1.00 11.01 H new ATOM 0 HG LEU A 13 -2.611 -0.806 3.361 1.00 23.24 H new ATOM 0 HD11 LEU A 13 -0.412 -0.135 2.475 1.00 72.03 H new ATOM 0 HD12 LEU A 13 -1.439 -0.859 1.214 1.00 72.03 H new ATOM 0 HD13 LEU A 13 -1.218 0.906 1.276 1.00 72.03 H new ATOM 0 HD21 LEU A 13 -1.428 1.117 4.343 1.00 75.33 H new ATOM 0 HD22 LEU A 13 -2.272 2.206 3.218 1.00 75.33 H new ATOM 0 HD23 LEU A 13 -3.194 1.307 4.445 1.00 75.33 H new ATOM 176 N ARG A 14 -6.560 -1.579 1.389 1.00 23.32 N ATOM 177 CA ARG A 14 -7.994 -1.545 1.128 1.00 33.10 C ATOM 178 C ARG A 14 -8.652 -0.376 1.855 1.00 41.24 C ATOM 179 O ARG A 14 -9.851 -0.139 1.714 1.00 32.44 O ATOM 180 CB ARG A 14 -8.645 -2.860 1.562 1.00 55.55 C ATOM 181 CG ARG A 14 -8.693 -3.908 0.462 1.00 54.45 C ATOM 182 CD ARG A 14 -7.321 -4.133 -0.154 1.00 70.14 C ATOM 183 NE ARG A 14 -7.191 -5.468 -0.730 1.00 33.12 N ATOM 184 CZ ARG A 14 -6.175 -5.841 -1.499 1.00 11.54 C ATOM 185 NH1 ARG A 14 -5.205 -4.983 -1.784 1.00 43.31 N ATOM 186 NH2 ARG A 14 -6.127 -7.074 -1.986 1.00 13.32 N ATOM 0 H ARG A 14 -6.272 -2.279 2.073 1.00 23.32 H new ATOM 0 HA ARG A 14 -8.139 -1.412 0.056 1.00 33.10 H new ATOM 0 HB2 ARG A 14 -8.096 -3.264 2.413 1.00 55.55 H new ATOM 0 HB3 ARG A 14 -9.660 -2.658 1.904 1.00 55.55 H new ATOM 0 HG2 ARG A 14 -9.069 -4.847 0.869 1.00 54.45 H new ATOM 0 HG3 ARG A 14 -9.393 -3.593 -0.312 1.00 54.45 H new ATOM 0 HD2 ARG A 14 -7.144 -3.386 -0.928 1.00 70.14 H new ATOM 0 HD3 ARG A 14 -6.554 -3.991 0.608 1.00 70.14 H new ATOM 0 HE ARG A 14 -7.921 -6.152 -0.531 1.00 33.12 H new ATOM 0 HH11 ARG A 14 -5.238 -4.034 -1.412 1.00 43.31 H new ATOM 0 HH12 ARG A 14 -4.426 -5.272 -2.375 1.00 43.31 H new ATOM 0 HH21 ARG A 14 -6.871 -7.737 -1.770 1.00 13.32 H new ATOM 0 HH22 ARG A 14 -5.346 -7.359 -2.577 1.00 13.32 H new ATOM 200 N ASP A 15 -7.858 0.351 2.634 1.00 2.44 N ATOM 201 CA ASP A 15 -8.361 1.496 3.383 1.00 33.20 C ATOM 202 C ASP A 15 -8.315 2.763 2.536 1.00 20.43 C ATOM 203 O ASP A 15 -9.199 3.616 2.628 1.00 3.01 O ATOM 204 CB ASP A 15 -7.547 1.693 4.663 1.00 73.13 C ATOM 205 CG ASP A 15 -7.940 2.952 5.410 1.00 61.13 C ATOM 206 OD1 ASP A 15 -8.900 2.895 6.207 1.00 31.23 O ATOM 207 OD2 ASP A 15 -7.288 3.997 5.198 1.00 13.43 O ATOM 0 H ASP A 15 -6.863 0.167 2.763 1.00 2.44 H new ATOM 0 HA ASP A 15 -9.399 1.297 3.649 1.00 33.20 H new ATOM 0 HB2 ASP A 15 -7.684 0.830 5.314 1.00 73.13 H new ATOM 0 HB3 ASP A 15 -6.487 1.738 4.413 1.00 73.13 H new TER 212 ASP A 15