USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 12.960 5.351 12.438 1.00 22.11 N ATOM 23 CA ALA A 3 12.528 4.032 11.993 1.00 24.32 C ATOM 24 C ALA A 3 12.674 3.887 10.482 1.00 23.12 C ATOM 25 O ALA A 3 12.461 2.808 9.930 1.00 52.30 O ATOM 26 CB ALA A 3 11.088 3.778 12.413 1.00 0.50 C ATOM 0 HA ALA A 3 13.169 3.288 12.467 1.00 24.32 H new ATOM 0 HB1 ALA A 3 10.779 2.789 12.074 1.00 0.50 H new ATOM 0 HB2 ALA A 3 11.011 3.829 13.499 1.00 0.50 H new ATOM 0 HB3 ALA A 3 10.440 4.533 11.967 1.00 0.50 H new ATOM 32 N GLU A 4 13.038 4.981 9.820 1.00 64.41 N ATOM 33 CA GLU A 4 13.211 4.974 8.372 1.00 72.00 C ATOM 34 C GLU A 4 14.687 4.872 8.000 1.00 23.43 C ATOM 35 O GLU A 4 15.033 4.446 6.898 1.00 12.25 O ATOM 36 CB GLU A 4 12.606 6.238 7.758 1.00 14.23 C ATOM 37 CG GLU A 4 11.297 6.661 8.403 1.00 15.33 C ATOM 38 CD GLU A 4 10.200 6.914 7.387 1.00 60.33 C ATOM 39 OE1 GLU A 4 10.461 7.635 6.401 1.00 74.33 O ATOM 40 OE2 GLU A 4 9.082 6.391 7.577 1.00 41.01 O ATOM 0 H GLU A 4 13.219 5.882 10.263 1.00 64.41 H new ATOM 0 HA GLU A 4 12.693 4.101 7.975 1.00 72.00 H new ATOM 0 HB2 GLU A 4 13.324 7.053 7.844 1.00 14.23 H new ATOM 0 HB3 GLU A 4 12.440 6.071 6.694 1.00 14.23 H new ATOM 0 HG2 GLU A 4 10.972 5.887 9.098 1.00 15.33 H new ATOM 0 HG3 GLU A 4 11.461 7.566 8.988 1.00 15.33 H new ATOM 47 N ALA A 5 15.554 5.266 8.928 1.00 34.50 N ATOM 48 CA ALA A 5 16.992 5.217 8.699 1.00 3.24 C ATOM 49 C ALA A 5 17.567 3.863 9.102 1.00 51.20 C ATOM 50 O ALA A 5 18.520 3.376 8.493 1.00 54.34 O ATOM 51 CB ALA A 5 17.686 6.335 9.463 1.00 0.34 C ATOM 0 H ALA A 5 15.285 5.622 9.845 1.00 34.50 H new ATOM 0 HA ALA A 5 17.170 5.355 7.632 1.00 3.24 H new ATOM 0 HB1 ALA A 5 18.760 6.287 9.283 1.00 0.34 H new ATOM 0 HB2 ALA A 5 17.304 7.298 9.125 1.00 0.34 H new ATOM 0 HB3 ALA A 5 17.491 6.222 10.530 1.00 0.34 H new ATOM 57 N TYR A 6 16.983 3.260 10.131 1.00 13.44 N ATOM 58 CA TYR A 6 17.439 1.964 10.617 1.00 20.42 C ATOM 59 C TYR A 6 16.827 0.830 9.801 1.00 73.33 C ATOM 60 O TYR A 6 17.516 0.161 9.032 1.00 65.22 O ATOM 61 CB TYR A 6 17.081 1.794 12.095 1.00 50.24 C ATOM 62 CG TYR A 6 16.881 0.354 12.508 1.00 71.41 C ATOM 63 CD1 TYR A 6 17.960 -0.516 12.613 1.00 50.34 C ATOM 64 CD2 TYR A 6 15.613 -0.139 12.793 1.00 43.34 C ATOM 65 CE1 TYR A 6 17.782 -1.833 12.989 1.00 1.11 C ATOM 66 CE2 TYR A 6 15.426 -1.454 13.171 1.00 2.12 C ATOM 67 CZ TYR A 6 16.514 -2.297 13.268 1.00 75.12 C ATOM 68 OH TYR A 6 16.331 -3.608 13.643 1.00 21.43 O ATOM 0 H TYR A 6 16.192 3.648 10.645 1.00 13.44 H new ATOM 0 HA TYR A 6 18.523 1.924 10.506 1.00 20.42 H new ATOM 0 HB2 TYR A 6 17.872 2.231 12.704 1.00 50.24 H new ATOM 0 HB3 TYR A 6 16.170 2.354 12.306 1.00 50.24 H new ATOM 0 HD1 TYR A 6 18.955 -0.156 12.397 1.00 50.34 H new ATOM 0 HD2 TYR A 6 14.759 0.518 12.717 1.00 43.34 H new ATOM 0 HE1 TYR A 6 18.631 -2.496 13.064 1.00 1.11 H new ATOM 0 HE2 TYR A 6 14.434 -1.820 13.389 1.00 2.12 H new ATOM 0 HH TYR A 6 15.378 -3.772 13.804 1.00 21.43 H new ATOM 78 N ALA A 7 15.526 0.620 9.974 1.00 53.43 N ATOM 79 CA ALA A 7 14.818 -0.430 9.252 1.00 43.11 C ATOM 80 C ALA A 7 15.171 -0.409 7.768 1.00 34.54 C ATOM 81 O ALA A 7 14.990 -1.402 7.063 1.00 61.22 O ATOM 82 CB ALA A 7 13.316 -0.281 9.442 1.00 40.13 C ATOM 0 H ALA A 7 14.941 1.164 10.608 1.00 53.43 H new ATOM 0 HA ALA A 7 15.130 -1.392 9.659 1.00 43.11 H new ATOM 0 HB1 ALA A 7 12.800 -1.072 8.897 1.00 40.13 H new ATOM 0 HB2 ALA A 7 13.074 -0.354 10.502 1.00 40.13 H new ATOM 0 HB3 ALA A 7 12.996 0.689 9.063 1.00 40.13 H new ATOM 88 N LYS A 8 15.674 0.728 7.300 1.00 33.31 N ATOM 89 CA LYS A 8 16.052 0.878 5.900 1.00 3.31 C ATOM 90 C LYS A 8 17.047 -0.201 5.486 1.00 21.44 C ATOM 91 O LYS A 8 16.713 -1.106 4.722 1.00 72.53 O ATOM 92 CB LYS A 8 16.657 2.263 5.660 1.00 4.33 C ATOM 93 CG LYS A 8 15.805 3.154 4.773 1.00 1.22 C ATOM 94 CD LYS A 8 16.009 2.835 3.302 1.00 43.13 C ATOM 95 CE LYS A 8 16.053 4.100 2.458 1.00 74.10 C ATOM 96 NZ LYS A 8 17.414 4.702 2.431 1.00 2.42 N ATOM 0 H LYS A 8 15.829 1.559 7.870 1.00 33.31 H new ATOM 0 HA LYS A 8 15.153 0.770 5.293 1.00 3.31 H new ATOM 0 HB2 LYS A 8 16.806 2.757 6.620 1.00 4.33 H new ATOM 0 HB3 LYS A 8 17.641 2.147 5.206 1.00 4.33 H new ATOM 0 HG2 LYS A 8 14.754 3.027 5.031 1.00 1.22 H new ATOM 0 HG3 LYS A 8 16.055 4.199 4.958 1.00 1.22 H new ATOM 0 HD2 LYS A 8 16.938 2.279 3.175 1.00 43.13 H new ATOM 0 HD3 LYS A 8 15.202 2.191 2.953 1.00 43.13 H new ATOM 0 HE2 LYS A 8 15.738 3.869 1.440 1.00 74.10 H new ATOM 0 HE3 LYS A 8 15.343 4.826 2.854 1.00 74.10 H new ATOM 0 HZ1 LYS A 8 17.402 5.562 1.846 1.00 2.42 H new ATOM 0 HZ2 LYS A 8 17.705 4.946 3.399 1.00 2.42 H new ATOM 0 HZ3 LYS A 8 18.088 4.019 2.029 1.00 2.42 H new ATOM 110 N ARG A 9 18.270 -0.100 5.997 1.00 32.35 N ATOM 111 CA ARG A 9 19.313 -1.069 5.681 1.00 53.42 C ATOM 112 C ARG A 9 18.821 -2.494 5.916 1.00 11.22 C ATOM 113 O ARG A 9 18.807 -3.315 4.999 1.00 75.20 O ATOM 114 CB ARG A 9 20.560 -0.802 6.526 1.00 14.20 C ATOM 115 CG ARG A 9 20.726 0.656 6.923 1.00 35.14 C ATOM 116 CD ARG A 9 22.192 1.056 6.974 1.00 53.15 C ATOM 117 NE ARG A 9 22.559 1.627 8.267 1.00 64.34 N ATOM 118 CZ ARG A 9 22.675 0.911 9.380 1.00 55.03 C ATOM 119 NH1 ARG A 9 22.452 -0.396 9.357 1.00 1.14 N ATOM 120 NH2 ARG A 9 23.013 1.502 10.518 1.00 2.52 N ATOM 0 H ARG A 9 18.563 0.643 6.632 1.00 32.35 H new ATOM 0 HA ARG A 9 19.567 -0.961 4.627 1.00 53.42 H new ATOM 0 HB2 ARG A 9 20.515 -1.412 7.428 1.00 14.20 H new ATOM 0 HB3 ARG A 9 21.441 -1.121 5.969 1.00 14.20 H new ATOM 0 HG2 ARG A 9 20.199 1.291 6.210 1.00 35.14 H new ATOM 0 HG3 ARG A 9 20.268 0.823 7.898 1.00 35.14 H new ATOM 0 HD2 ARG A 9 22.813 0.183 6.774 1.00 53.15 H new ATOM 0 HD3 ARG A 9 22.398 1.781 6.186 1.00 53.15 H new ATOM 0 HE ARG A 9 22.736 2.630 8.318 1.00 64.34 H new ATOM 0 HH11 ARG A 9 22.191 -0.854 8.484 1.00 1.14 H new ATOM 0 HH12 ARG A 9 22.542 -0.944 10.213 1.00 1.14 H new ATOM 0 HH21 ARG A 9 23.184 2.507 10.539 1.00 2.52 H new ATOM 0 HH22 ARG A 9 23.102 0.951 11.372 1.00 2.52 H new ATOM 134 N ILE A 10 18.420 -2.779 7.150 1.00 33.43 N ATOM 135 CA ILE A 10 17.927 -4.104 7.505 1.00 22.54 C ATOM 136 C ILE A 10 17.132 -4.721 6.359 1.00 3.13 C ATOM 137 O ILE A 10 17.583 -5.669 5.717 1.00 21.25 O ATOM 138 CB ILE A 10 17.040 -4.057 8.763 1.00 13.23 C ATOM 139 CG1 ILE A 10 17.543 -2.982 9.729 1.00 43.01 C ATOM 140 CG2 ILE A 10 17.012 -5.417 9.444 1.00 62.11 C ATOM 141 CD1 ILE A 10 19.038 -3.027 9.957 1.00 60.11 C ATOM 0 H ILE A 10 18.427 -2.111 7.920 1.00 33.43 H new ATOM 0 HA ILE A 10 18.802 -4.721 7.710 1.00 22.54 H new ATOM 0 HB ILE A 10 16.024 -3.802 8.463 1.00 13.23 H new ATOM 0 HG12 ILE A 10 17.272 -2.000 9.340 1.00 43.01 H new ATOM 0 HG13 ILE A 10 17.034 -3.098 10.686 1.00 43.01 H new ATOM 0 HG21 ILE A 10 16.381 -5.367 10.331 1.00 62.11 H new ATOM 0 HG22 ILE A 10 16.611 -6.161 8.755 1.00 62.11 H new ATOM 0 HG23 ILE A 10 18.024 -5.700 9.734 1.00 62.11 H new ATOM 0 HD11 ILE A 10 19.324 -2.237 10.652 1.00 60.11 H new ATOM 0 HD12 ILE A 10 19.313 -3.995 10.375 1.00 60.11 H new ATOM 0 HD13 ILE A 10 19.555 -2.881 9.009 1.00 60.11 H new ATOM 153 N ALA A 11 15.948 -4.174 6.107 1.00 74.12 N ATOM 154 CA ALA A 11 15.091 -4.667 5.035 1.00 23.54 C ATOM 155 C ALA A 11 15.917 -5.115 3.834 1.00 25.24 C ATOM 156 O ALA A 11 15.686 -6.187 3.276 1.00 23.11 O ATOM 157 CB ALA A 11 14.093 -3.596 4.622 1.00 61.21 C ATOM 0 H ALA A 11 15.560 -3.389 6.630 1.00 74.12 H new ATOM 0 HA ALA A 11 14.544 -5.532 5.410 1.00 23.54 H new ATOM 0 HB1 ALA A 11 13.460 -3.978 3.821 1.00 61.21 H new ATOM 0 HB2 ALA A 11 13.473 -3.327 5.477 1.00 61.21 H new ATOM 0 HB3 ALA A 11 14.630 -2.714 4.271 1.00 61.21 H new ATOM 163 N GLU A 12 16.880 -4.287 3.442 1.00 5.23 N ATOM 164 CA GLU A 12 17.739 -4.598 2.306 1.00 64.41 C ATOM 165 C GLU A 12 18.556 -5.860 2.571 1.00 71.11 C ATOM 166 O GLU A 12 18.414 -6.862 1.871 1.00 34.54 O ATOM 167 CB GLU A 12 18.675 -3.425 2.009 1.00 65.01 C ATOM 168 CG GLU A 12 18.252 -2.598 0.806 1.00 23.15 C ATOM 169 CD GLU A 12 19.430 -1.972 0.085 1.00 21.31 C ATOM 170 OE1 GLU A 12 20.076 -1.076 0.668 1.00 75.32 O ATOM 171 OE2 GLU A 12 19.706 -2.380 -1.063 1.00 3.42 O ATOM 0 H GLU A 12 17.085 -3.396 3.894 1.00 5.23 H new ATOM 0 HA GLU A 12 17.102 -4.773 1.439 1.00 64.41 H new ATOM 0 HB2 GLU A 12 18.723 -2.778 2.885 1.00 65.01 H new ATOM 0 HB3 GLU A 12 19.681 -3.808 1.840 1.00 65.01 H new ATOM 0 HG2 GLU A 12 17.700 -3.231 0.111 1.00 23.15 H new ATOM 0 HG3 GLU A 12 17.571 -1.812 1.132 1.00 23.15 H new ATOM 178 N ALA A 13 19.412 -5.802 3.586 1.00 52.41 N ATOM 179 CA ALA A 13 20.250 -6.939 3.945 1.00 40.22 C ATOM 180 C ALA A 13 19.402 -8.139 4.351 1.00 61.53 C ATOM 181 O ALA A 13 19.911 -9.251 4.490 1.00 34.34 O ATOM 182 CB ALA A 13 21.202 -6.559 5.069 1.00 44.42 C ATOM 0 H ALA A 13 19.543 -4.979 4.174 1.00 52.41 H new ATOM 0 HA ALA A 13 20.834 -7.219 3.068 1.00 40.22 H new ATOM 0 HB1 ALA A 13 21.822 -7.418 5.327 1.00 44.42 H new ATOM 0 HB2 ALA A 13 21.839 -5.736 4.744 1.00 44.42 H new ATOM 0 HB3 ALA A 13 20.628 -6.250 5.943 1.00 44.42 H new ATOM 188 N MET A 14 18.107 -7.907 4.539 1.00 2.12 N ATOM 189 CA MET A 14 17.189 -8.971 4.929 1.00 50.31 C ATOM 190 C MET A 14 16.193 -9.265 3.812 1.00 34.00 C ATOM 191 O MET A 14 15.234 -10.012 4.004 1.00 32.10 O ATOM 192 CB MET A 14 16.441 -8.586 6.207 1.00 43.52 C ATOM 193 CG MET A 14 15.102 -7.914 5.949 1.00 62.25 C ATOM 194 SD MET A 14 13.710 -9.044 6.141 1.00 62.02 S ATOM 195 CE MET A 14 13.406 -8.910 7.901 1.00 52.22 C ATOM 0 H MET A 14 17.670 -6.992 4.428 1.00 2.12 H new ATOM 0 HA MET A 14 17.774 -9.871 5.117 1.00 50.31 H new ATOM 0 HB2 MET A 14 16.279 -9.481 6.807 1.00 43.52 H new ATOM 0 HB3 MET A 14 17.067 -7.916 6.797 1.00 43.52 H new ATOM 0 HG2 MET A 14 14.982 -7.076 6.636 1.00 62.25 H new ATOM 0 HG3 MET A 14 15.095 -7.503 4.940 1.00 62.25 H new ATOM 0 HE1 MET A 14 12.570 -9.553 8.176 1.00 52.22 H new ATOM 0 HE2 MET A 14 14.297 -9.218 8.449 1.00 52.22 H new ATOM 0 HE3 MET A 14 13.166 -7.877 8.151 1.00 52.22 H new