USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 12 THR OG1 : rot 180:sc= 0.564 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -7.920 2.350 13.165 1.00 0.00 N ATOM 59 CA THR A 12 -6.866 1.895 14.093 1.00 0.00 C ATOM 60 C THR A 12 -7.404 1.706 15.515 1.00 0.00 C ATOM 61 O THR A 12 -8.339 2.391 15.941 1.00 0.00 O ATOM 62 CB THR A 12 -5.685 2.883 14.166 1.00 0.00 C ATOM 63 OG1 THR A 12 -6.117 4.161 14.574 1.00 0.00 O ATOM 64 CG2 THR A 12 -4.923 3.051 12.856 1.00 0.00 C ATOM 0 HA THR A 12 -6.521 0.942 13.693 1.00 0.00 H new ATOM 0 HB THR A 12 -5.008 2.439 14.895 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.349 4.769 14.614 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.110 3.763 12.997 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.514 2.089 12.547 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.600 3.421 12.086 1.00 0.00 H new ATOM 72 N ALA A 13 -6.760 0.837 16.304 1.00 0.00 N ATOM 73 CA ALA A 13 -7.050 0.719 17.735 1.00 0.00 C ATOM 74 C ALA A 13 -6.750 2.026 18.504 1.00 0.00 C ATOM 75 O ALA A 13 -7.446 2.341 19.469 1.00 0.00 O ATOM 76 CB ALA A 13 -6.278 -0.471 18.306 1.00 0.00 C ATOM 0 H ALA A 13 -6.032 0.204 15.972 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.118 0.543 17.861 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.489 -0.565 19.371 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.584 -1.383 17.794 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.209 -0.315 18.161 1.00 0.00 H new ATOM 82 N LYS A 14 -5.776 2.825 18.034 1.00 0.00 N ATOM 83 CA LYS A 14 -5.498 4.199 18.495 1.00 0.00 C ATOM 84 C LYS A 14 -6.721 5.110 18.323 1.00 0.00 C ATOM 85 O LYS A 14 -7.189 5.693 19.300 1.00 0.00 O ATOM 86 CB LYS A 14 -4.281 4.785 17.748 1.00 0.00 C ATOM 87 CG LYS A 14 -2.930 4.091 18.001 1.00 0.00 C ATOM 88 CD LYS A 14 -2.429 4.227 19.447 1.00 0.00 C ATOM 89 CE LYS A 14 -0.928 3.915 19.533 1.00 0.00 C ATOM 90 NZ LYS A 14 -0.393 4.084 20.910 1.00 0.00 N ATOM 0 H LYS A 14 -5.138 2.523 17.298 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.267 4.150 19.559 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.488 4.753 16.678 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.183 5.835 18.023 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.023 3.033 17.756 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.184 4.510 17.326 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.617 5.238 19.809 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.984 3.549 20.095 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.753 2.892 19.201 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.384 4.569 18.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.623 3.862 20.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.535 5.067 21.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.892 3.441 21.558 1.00 0.00 H new ATOM 104 N SER A 15 -7.263 5.220 17.106 1.00 0.00 N ATOM 105 CA SER A 15 -8.465 6.019 16.800 1.00 0.00 C ATOM 106 C SER A 15 -9.703 5.524 17.565 1.00 0.00 C ATOM 107 O SER A 15 -10.432 6.320 18.160 1.00 0.00 O ATOM 108 CB SER A 15 -8.737 6.012 15.289 1.00 0.00 C ATOM 109 OG SER A 15 -9.762 6.935 14.957 1.00 0.00 O ATOM 0 H SER A 15 -6.876 4.750 16.288 1.00 0.00 H new ATOM 0 HA SER A 15 -8.268 7.040 17.128 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.824 6.266 14.750 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.027 5.010 14.972 1.00 0.00 H new ATOM 0 HG SER A 15 -9.919 6.916 13.990 1.00 0.00 H new ATOM 115 N ARG A 16 -9.914 4.202 17.614 1.00 0.00 N ATOM 116 CA ARG A 16 -11.005 3.536 18.349 1.00 0.00 C ATOM 117 C ARG A 16 -10.960 3.810 19.860 1.00 0.00 C ATOM 118 O ARG A 16 -11.987 4.140 20.453 1.00 0.00 O ATOM 119 CB ARG A 16 -10.961 2.042 17.990 1.00 0.00 C ATOM 120 CG ARG A 16 -12.109 1.213 18.586 1.00 0.00 C ATOM 121 CD ARG A 16 -12.324 -0.102 17.816 1.00 0.00 C ATOM 122 NE ARG A 16 -11.094 -0.910 17.666 1.00 0.00 N ATOM 123 CZ ARG A 16 -10.549 -1.724 18.551 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.012 -1.883 19.756 1.00 0.00 N ATOM 125 NH2 ARG A 16 -9.503 -2.431 18.258 1.00 0.00 N ATOM 0 H ARG A 16 -9.310 3.541 17.126 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.967 3.948 18.046 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.981 1.941 16.905 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.013 1.626 18.332 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.893 0.991 19.631 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.028 1.799 18.568 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.078 -0.696 18.332 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.721 0.127 16.827 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.609 -0.829 16.772 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.837 -1.364 20.058 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.550 -2.526 20.399 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.086 -2.364 17.330 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.097 -3.054 18.956 1.00 0.00 H new ATOM 139 N TYR A 17 -9.776 3.751 20.475 1.00 0.00 N ATOM 140 CA TYR A 17 -9.538 4.202 21.852 1.00 0.00 C ATOM 141 C TYR A 17 -9.797 5.708 22.022 1.00 0.00 C ATOM 142 O TYR A 17 -10.513 6.105 22.942 1.00 0.00 O ATOM 143 CB TYR A 17 -8.109 3.840 22.277 1.00 0.00 C ATOM 144 CG TYR A 17 -7.697 4.426 23.616 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.074 3.792 24.817 1.00 0.00 C ATOM 146 CD2 TYR A 17 -6.941 5.614 23.655 1.00 0.00 C ATOM 147 CE1 TYR A 17 -7.689 4.341 26.056 1.00 0.00 C ATOM 148 CE2 TYR A 17 -6.558 6.165 24.890 1.00 0.00 C ATOM 149 CZ TYR A 17 -6.921 5.528 26.095 1.00 0.00 C ATOM 150 OH TYR A 17 -6.526 6.071 27.277 1.00 0.00 O ATOM 0 H TYR A 17 -8.939 3.382 20.023 1.00 0.00 H new ATOM 0 HA TYR A 17 -10.247 3.687 22.501 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.018 2.755 22.323 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.414 4.185 21.511 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.659 2.884 24.787 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.655 6.102 22.735 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.980 3.856 26.976 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.984 7.079 24.916 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.006 6.884 27.106 1.00 0.00 H new ATOM 160 N LYS A 18 -9.257 6.557 21.135 1.00 0.00 N ATOM 161 CA LYS A 18 -9.451 8.018 21.174 1.00 0.00 C ATOM 162 C LYS A 18 -10.928 8.422 21.117 1.00 0.00 C ATOM 163 O LYS A 18 -11.321 9.330 21.842 1.00 0.00 O ATOM 164 CB LYS A 18 -8.619 8.688 20.069 1.00 0.00 C ATOM 165 CG LYS A 18 -8.676 10.224 20.161 1.00 0.00 C ATOM 166 CD LYS A 18 -7.731 10.919 19.172 1.00 0.00 C ATOM 167 CE LYS A 18 -6.268 10.718 19.579 1.00 0.00 C ATOM 168 NZ LYS A 18 -5.337 11.410 18.656 1.00 0.00 N ATOM 0 H LYS A 18 -8.667 6.248 20.362 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.092 8.377 22.139 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.583 8.358 20.144 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.986 8.369 19.094 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.697 10.556 19.974 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.422 10.531 21.175 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.891 10.522 18.170 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.959 11.984 19.133 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.119 11.091 20.592 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.039 9.653 19.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.357 11.249 18.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.461 11.037 17.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.538 12.430 18.660 1.00 0.00 H new ATOM 182 N ALA A 19 -11.759 7.731 20.336 1.00 0.00 N ATOM 183 CA ALA A 19 -13.213 7.917 20.334 1.00 0.00 C ATOM 184 C ALA A 19 -13.830 7.669 21.728 1.00 0.00 C ATOM 185 O ALA A 19 -14.524 8.537 22.264 1.00 0.00 O ATOM 186 CB ALA A 19 -13.828 7.020 19.253 1.00 0.00 C ATOM 0 H ALA A 19 -11.440 7.019 19.680 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.441 8.956 20.097 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.910 7.151 19.244 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.421 7.292 18.279 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.591 5.978 19.467 1.00 0.00 H new ATOM 192 N ARG A 20 -13.538 6.514 22.347 1.00 0.00 N ATOM 193 CA ARG A 20 -13.955 6.160 23.720 1.00 0.00 C ATOM 194 C ARG A 20 -13.493 7.197 24.757 1.00 0.00 C ATOM 195 O ARG A 20 -14.284 7.598 25.614 1.00 0.00 O ATOM 196 CB ARG A 20 -13.451 4.741 24.047 1.00 0.00 C ATOM 197 CG ARG A 20 -13.932 4.228 25.414 1.00 0.00 C ATOM 198 CD ARG A 20 -13.420 2.803 25.662 1.00 0.00 C ATOM 199 NE ARG A 20 -13.825 2.303 26.991 1.00 0.00 N ATOM 200 CZ ARG A 20 -13.209 2.480 28.148 1.00 0.00 C ATOM 201 NH1 ARG A 20 -12.108 3.173 28.258 1.00 0.00 N ATOM 202 NH2 ARG A 20 -13.698 1.961 29.237 1.00 0.00 N ATOM 0 H ARG A 20 -12.991 5.779 21.898 1.00 0.00 H new ATOM 0 HA ARG A 20 -15.044 6.168 23.771 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.787 4.055 23.270 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.361 4.736 24.027 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.578 4.891 26.203 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.021 4.241 25.452 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.806 2.138 24.889 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.333 2.787 25.583 1.00 0.00 H new ATOM 0 HE ARG A 20 -14.684 1.754 27.020 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.691 3.602 27.432 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.665 3.285 29.170 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.559 1.416 29.200 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.220 2.100 30.127 1.00 0.00 H new ATOM 216 N ARG A 21 -12.239 7.657 24.659 1.00 0.00 N ATOM 217 CA ARG A 21 -11.627 8.719 25.482 1.00 0.00 C ATOM 218 C ARG A 21 -12.406 10.029 25.371 1.00 0.00 C ATOM 219 O ARG A 21 -12.958 10.522 26.351 1.00 0.00 O ATOM 220 CB ARG A 21 -10.163 8.920 25.037 1.00 0.00 C ATOM 221 CG ARG A 21 -9.295 9.681 26.049 1.00 0.00 C ATOM 222 CD ARG A 21 -8.917 8.874 27.296 1.00 0.00 C ATOM 223 NE ARG A 21 -8.391 9.773 28.337 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.738 9.447 29.434 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.360 8.238 29.721 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.424 10.349 30.306 1.00 0.00 N ATOM 0 H ARG A 21 -11.587 7.282 23.970 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.655 8.414 26.528 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.714 7.944 24.852 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.154 9.459 24.090 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.381 10.007 25.552 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.827 10.580 26.361 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.790 8.340 27.672 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.169 8.123 27.041 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.552 10.770 28.191 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.566 7.473 29.078 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.857 8.053 30.589 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.682 11.323 30.148 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.918 10.086 31.152 1.00 0.00 H new ATOM 240 N ALA A 22 -12.456 10.560 24.156 1.00 0.00 N ATOM 241 CA ALA A 22 -13.034 11.860 23.805 1.00 0.00 C ATOM 242 C ALA A 22 -14.503 12.031 24.242 1.00 0.00 C ATOM 243 O ALA A 22 -14.885 13.106 24.708 1.00 0.00 O ATOM 244 CB ALA A 22 -12.878 12.079 22.296 1.00 0.00 C ATOM 0 H ALA A 22 -12.076 10.074 23.344 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.486 12.621 24.360 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.305 13.044 22.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.820 12.062 22.033 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.398 11.287 21.758 1.00 0.00 H new