USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 1 VAL N :NH3+ 177:sc= -0.447 (180deg=-0.487) USER MOD Single : A 2 TYR OH : rot -119:sc= 1.22 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -76:sc= 0.407 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.427 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.578 0.194 0.058 1.00 72.51 N ATOM 2 CA VAL A 1 2.343 0.209 -1.183 1.00 71.31 C ATOM 3 C VAL A 1 1.512 0.765 -2.334 1.00 3.30 C ATOM 4 O VAL A 1 2.052 1.163 -3.367 1.00 14.11 O ATOM 5 CB VAL A 1 2.836 -1.202 -1.556 1.00 31.22 C ATOM 6 CG1 VAL A 1 1.658 -2.144 -1.754 1.00 24.53 C ATOM 7 CG2 VAL A 1 3.704 -1.150 -2.804 1.00 74.41 C ATOM 0 H1 VAL A 1 2.150 -0.236 0.813 1.00 72.51 H new ATOM 0 H2 VAL A 1 1.329 1.168 0.324 1.00 72.51 H new ATOM 0 H3 VAL A 1 0.709 -0.361 -0.077 1.00 72.51 H new ATOM 0 HA VAL A 1 3.205 0.855 -1.015 1.00 71.31 H new ATOM 0 HB VAL A 1 3.443 -1.585 -0.735 1.00 31.22 H new ATOM 0 HG11 VAL A 1 2.026 -3.136 -2.017 1.00 24.53 H new ATOM 0 HG12 VAL A 1 1.081 -2.204 -0.831 1.00 24.53 H new ATOM 0 HG13 VAL A 1 1.022 -1.768 -2.556 1.00 24.53 H new ATOM 0 HG21 VAL A 1 4.044 -2.155 -3.053 1.00 74.41 H new ATOM 0 HG22 VAL A 1 3.124 -0.747 -3.634 1.00 74.41 H new ATOM 0 HG23 VAL A 1 4.567 -0.511 -2.620 1.00 74.41 H new ATOM 17 N TYR A 2 0.197 0.791 -2.149 1.00 3.24 N ATOM 18 CA TYR A 2 -0.709 1.298 -3.172 1.00 71.43 C ATOM 19 C TYR A 2 -1.524 2.475 -2.645 1.00 23.33 C ATOM 20 O TYR A 2 -2.749 2.418 -2.540 1.00 30.44 O ATOM 21 CB TYR A 2 -1.647 0.187 -3.648 1.00 23.40 C ATOM 22 CG TYR A 2 -2.166 0.393 -5.053 1.00 32.21 C ATOM 23 CD1 TYR A 2 -1.459 -0.077 -6.152 1.00 61.14 C ATOM 24 CD2 TYR A 2 -3.365 1.057 -5.280 1.00 53.14 C ATOM 25 CE1 TYR A 2 -1.930 0.110 -7.438 1.00 24.14 C ATOM 26 CE2 TYR A 2 -3.844 1.247 -6.562 1.00 54.41 C ATOM 27 CZ TYR A 2 -3.123 0.772 -7.637 1.00 42.44 C ATOM 28 OH TYR A 2 -3.596 0.959 -8.916 1.00 2.50 O ATOM 0 H TYR A 2 -0.265 0.467 -1.300 1.00 3.24 H new ATOM 0 HA TYR A 2 -0.108 1.644 -4.013 1.00 71.43 H new ATOM 0 HB2 TYR A 2 -1.121 -0.766 -3.600 1.00 23.40 H new ATOM 0 HB3 TYR A 2 -2.493 0.119 -2.964 1.00 23.40 H new ATOM 0 HD1 TYR A 2 -0.525 -0.598 -5.999 1.00 61.14 H new ATOM 0 HD2 TYR A 2 -3.932 1.431 -4.440 1.00 53.14 H new ATOM 0 HE1 TYR A 2 -1.367 -0.260 -8.282 1.00 24.14 H new ATOM 0 HE2 TYR A 2 -4.778 1.765 -6.721 1.00 54.41 H new ATOM 0 HH TYR A 2 -3.669 1.919 -9.101 1.00 2.50 H new ATOM 38 N PRO A 3 -0.827 3.570 -2.305 1.00 34.41 N ATOM 39 CA PRO A 3 -1.464 4.783 -1.784 1.00 34.45 C ATOM 40 C PRO A 3 -2.280 5.511 -2.846 1.00 10.51 C ATOM 41 O PRO A 3 -2.833 6.582 -2.592 1.00 73.32 O ATOM 42 CB PRO A 3 -0.279 5.642 -1.337 1.00 21.23 C ATOM 43 CG PRO A 3 0.863 5.176 -2.173 1.00 53.30 C ATOM 44 CD PRO A 3 0.635 3.708 -2.404 1.00 23.10 C ATOM 0 HA PRO A 3 -2.172 4.561 -0.985 1.00 34.45 H new ATOM 0 HB2 PRO A 3 -0.477 6.702 -1.493 1.00 21.23 H new ATOM 0 HB3 PRO A 3 -0.072 5.510 -0.275 1.00 21.23 H new ATOM 0 HG2 PRO A 3 0.902 5.718 -3.118 1.00 53.30 H new ATOM 0 HG3 PRO A 3 1.813 5.349 -1.667 1.00 53.30 H new ATOM 0 HD2 PRO A 3 1.003 3.393 -3.380 1.00 23.10 H new ATOM 0 HD3 PRO A 3 1.147 3.100 -1.659 1.00 23.10 H new ATOM 52 N PHE A 4 -2.351 4.925 -4.036 1.00 50.13 N ATOM 53 CA PHE A 4 -3.099 5.519 -5.138 1.00 12.51 C ATOM 54 C PHE A 4 -4.595 5.527 -4.838 1.00 33.12 C ATOM 55 O PHE A 4 -5.059 6.251 -3.958 1.00 2.53 O ATOM 56 CB PHE A 4 -2.832 4.754 -6.436 1.00 3.34 C ATOM 57 CG PHE A 4 -1.371 4.551 -6.722 1.00 13.43 C ATOM 58 CD1 PHE A 4 -0.679 3.499 -6.146 1.00 23.45 C ATOM 59 CD2 PHE A 4 -0.691 5.413 -7.567 1.00 71.12 C ATOM 60 CE1 PHE A 4 0.665 3.310 -6.407 1.00 4.34 C ATOM 61 CE2 PHE A 4 0.653 5.229 -7.832 1.00 51.33 C ATOM 62 CZ PHE A 4 1.332 4.176 -7.252 1.00 33.11 C ATOM 0 H PHE A 4 -1.900 4.039 -4.262 1.00 50.13 H new ATOM 0 HA PHE A 4 -2.764 6.549 -5.257 1.00 12.51 H new ATOM 0 HB2 PHE A 4 -3.322 3.782 -6.383 1.00 3.34 H new ATOM 0 HB3 PHE A 4 -3.285 5.295 -7.267 1.00 3.34 H new ATOM 0 HD1 PHE A 4 -1.195 2.818 -5.485 1.00 23.45 H new ATOM 0 HD2 PHE A 4 -1.217 6.238 -8.024 1.00 71.12 H new ATOM 0 HE1 PHE A 4 1.193 2.486 -5.951 1.00 4.34 H new ATOM 0 HE2 PHE A 4 1.172 5.908 -8.492 1.00 51.33 H new ATOM 0 HZ PHE A 4 2.382 4.030 -7.458 1.00 33.11 H new ATOM 72 N MET A 5 -5.345 4.715 -5.577 1.00 1.44 N ATOM 73 CA MET A 5 -6.789 4.628 -5.389 1.00 65.35 C ATOM 74 C MET A 5 -7.146 4.636 -3.907 1.00 10.44 C ATOM 75 O MET A 5 -8.161 5.207 -3.507 1.00 3.32 O ATOM 76 CB MET A 5 -7.334 3.360 -6.050 1.00 41.11 C ATOM 77 CG MET A 5 -8.181 3.633 -7.282 1.00 54.30 C ATOM 78 SD MET A 5 -9.583 2.508 -7.424 1.00 53.41 S ATOM 79 CE MET A 5 -10.773 3.313 -6.354 1.00 22.13 C ATOM 0 H MET A 5 -4.977 4.109 -6.310 1.00 1.44 H new ATOM 0 HA MET A 5 -7.245 5.500 -5.858 1.00 65.35 H new ATOM 0 HB2 MET A 5 -6.499 2.718 -6.329 1.00 41.11 H new ATOM 0 HB3 MET A 5 -7.931 2.809 -5.323 1.00 41.11 H new ATOM 0 HG2 MET A 5 -8.546 4.660 -7.247 1.00 54.30 H new ATOM 0 HG3 MET A 5 -7.559 3.546 -8.173 1.00 54.30 H new ATOM 0 HE1 MET A 5 -11.697 2.735 -6.337 1.00 22.13 H new ATOM 0 HE2 MET A 5 -10.368 3.379 -5.344 1.00 22.13 H new ATOM 0 HE3 MET A 5 -10.979 4.316 -6.729 1.00 22.13 H new ATOM 89 N TRP A 6 -6.307 4.000 -3.097 1.00 13.41 N ATOM 90 CA TRP A 6 -6.536 3.935 -1.658 1.00 10.11 C ATOM 91 C TRP A 6 -7.035 5.274 -1.125 1.00 20.42 C ATOM 92 O TRP A 6 -8.214 5.425 -0.807 1.00 43.41 O ATOM 93 CB TRP A 6 -5.251 3.531 -0.934 1.00 45.12 C ATOM 94 CG TRP A 6 -5.323 2.170 -0.310 1.00 43.23 C ATOM 95 CD1 TRP A 6 -4.806 1.010 -0.812 1.00 44.11 C ATOM 96 CD2 TRP A 6 -5.950 1.829 0.930 1.00 32.54 C ATOM 97 NE1 TRP A 6 -5.074 -0.032 0.042 1.00 22.31 N ATOM 98 CE2 TRP A 6 -5.774 0.444 1.119 1.00 61.32 C ATOM 99 CE3 TRP A 6 -6.642 2.558 1.901 1.00 23.35 C ATOM 100 CZ2 TRP A 6 -6.266 -0.223 2.238 1.00 63.54 C ATOM 101 CZ3 TRP A 6 -7.129 1.894 3.011 1.00 34.11 C ATOM 102 CH2 TRP A 6 -6.939 0.515 3.172 1.00 0.13 C ATOM 0 H TRP A 6 -5.463 3.522 -3.412 1.00 13.41 H new ATOM 0 HA TRP A 6 -7.302 3.182 -1.471 1.00 10.11 H new ATOM 0 HB2 TRP A 6 -4.421 3.555 -1.641 1.00 45.12 H new ATOM 0 HB3 TRP A 6 -5.032 4.267 -0.160 1.00 45.12 H new ATOM 0 HD1 TRP A 6 -4.266 0.924 -1.743 1.00 44.11 H new ATOM 0 HE1 TRP A 6 -4.797 -1.003 -0.102 1.00 22.31 H new ATOM 0 HE3 TRP A 6 -6.793 3.621 1.786 1.00 23.35 H new ATOM 0 HZ2 TRP A 6 -6.121 -1.286 2.364 1.00 63.54 H new ATOM 0 HZ3 TRP A 6 -7.665 2.448 3.767 1.00 34.11 H new ATOM 0 HH2 TRP A 6 -7.332 0.025 4.051 1.00 0.13 H new ATOM 113 N GLY A 7 -6.130 6.243 -1.029 1.00 64.34 N ATOM 114 CA GLY A 7 -6.498 7.556 -0.534 1.00 51.12 C ATOM 115 C GLY A 7 -6.776 8.540 -1.653 1.00 12.52 C ATOM 116 O GLY A 7 -7.174 9.678 -1.404 1.00 32.42 O ATOM 0 H GLY A 7 -5.148 6.142 -1.285 1.00 64.34 H new ATOM 0 HA2 GLY A 7 -7.383 7.468 0.097 1.00 51.12 H new ATOM 0 HA3 GLY A 7 -5.695 7.942 0.094 1.00 51.12 H new ATOM 120 N GLY A 8 -6.564 8.103 -2.891 1.00 14.15 N ATOM 121 CA GLY A 8 -6.798 8.967 -4.033 1.00 13.12 C ATOM 122 C GLY A 8 -5.714 8.843 -5.085 1.00 75.12 C ATOM 123 O GLY A 8 -4.694 9.527 -5.018 1.00 24.20 O ATOM 0 H GLY A 8 -6.234 7.166 -3.123 1.00 14.15 H new ATOM 0 HA2 GLY A 8 -7.762 8.722 -4.479 1.00 13.12 H new ATOM 0 HA3 GLY A 8 -6.856 10.002 -3.696 1.00 13.12 H new ATOM 127 N ALA A 9 -5.935 7.966 -6.059 1.00 54.55 N ATOM 128 CA ALA A 9 -4.970 7.755 -7.131 1.00 4.25 C ATOM 129 C ALA A 9 -4.522 9.081 -7.735 1.00 42.54 C ATOM 130 O ALA A 9 -5.347 9.926 -8.083 1.00 51.33 O ATOM 131 CB ALA A 9 -5.562 6.856 -8.205 1.00 61.14 C ATOM 0 H ALA A 9 -6.774 7.390 -6.128 1.00 54.55 H new ATOM 0 HA ALA A 9 -4.094 7.265 -6.706 1.00 4.25 H new ATOM 0 HB1 ALA A 9 -4.830 6.707 -8.999 1.00 61.14 H new ATOM 0 HB2 ALA A 9 -5.825 5.892 -7.769 1.00 61.14 H new ATOM 0 HB3 ALA A 9 -6.456 7.323 -8.618 1.00 61.14 H new ATOM 137 N TYR A 10 -3.211 9.258 -7.857 1.00 61.02 N ATOM 138 CA TYR A 10 -2.653 10.483 -8.417 1.00 55.43 C ATOM 139 C TYR A 10 -1.559 10.170 -9.433 1.00 32.40 C ATOM 140 O TYR A 10 -0.736 11.025 -9.760 1.00 1.45 O ATOM 141 CB TYR A 10 -2.092 11.369 -7.303 1.00 72.24 C ATOM 142 CG TYR A 10 -1.868 10.634 -6.001 1.00 43.31 C ATOM 143 CD1 TYR A 10 -1.319 9.358 -5.987 1.00 32.43 C ATOM 144 CD2 TYR A 10 -2.205 11.216 -4.785 1.00 42.03 C ATOM 145 CE1 TYR A 10 -1.113 8.682 -4.799 1.00 42.23 C ATOM 146 CE2 TYR A 10 -2.001 10.549 -3.593 1.00 64.31 C ATOM 147 CZ TYR A 10 -1.455 9.282 -3.605 1.00 44.13 C ATOM 148 OH TYR A 10 -1.251 8.614 -2.420 1.00 21.51 O ATOM 0 H TYR A 10 -2.515 8.568 -7.575 1.00 61.02 H new ATOM 0 HA TYR A 10 -3.455 11.016 -8.927 1.00 55.43 H new ATOM 0 HB2 TYR A 10 -1.147 11.801 -7.634 1.00 72.24 H new ATOM 0 HB3 TYR A 10 -2.778 12.198 -7.129 1.00 72.24 H new ATOM 0 HD1 TYR A 10 -1.049 8.886 -6.920 1.00 32.43 H new ATOM 0 HD2 TYR A 10 -2.634 12.207 -4.772 1.00 42.03 H new ATOM 0 HE1 TYR A 10 -0.687 7.690 -4.806 1.00 42.23 H new ATOM 0 HE2 TYR A 10 -2.267 11.017 -2.657 1.00 64.31 H new ATOM 0 HH TYR A 10 -1.945 7.932 -2.305 1.00 21.51 H new ATOM 158 N CYS A 11 -1.558 8.937 -9.929 1.00 4.40 N ATOM 159 CA CYS A 11 -0.565 8.509 -10.908 1.00 70.51 C ATOM 160 C CYS A 11 -1.236 7.853 -12.111 1.00 43.30 C ATOM 161 O CYS A 11 -1.710 8.536 -13.019 1.00 11.30 O ATOM 162 CB CYS A 11 0.426 7.535 -10.268 1.00 75.20 C ATOM 163 SG CYS A 11 1.678 8.329 -9.234 1.00 41.30 S ATOM 0 H CYS A 11 -2.233 8.217 -9.670 1.00 4.40 H new ATOM 0 HA CYS A 11 -0.025 9.392 -11.252 1.00 70.51 H new ATOM 0 HB2 CYS A 11 -0.127 6.816 -9.663 1.00 75.20 H new ATOM 0 HB3 CYS A 11 0.925 6.971 -11.056 1.00 75.20 H new ATOM 0 HG CYS A 11 2.467 7.424 -8.736 1.00 41.30 H new ATOM 169 N PHE A 12 -1.270 6.525 -12.112 1.00 31.12 N ATOM 170 CA PHE A 12 -1.880 5.777 -13.205 1.00 32.43 C ATOM 171 C PHE A 12 -3.279 6.304 -13.511 1.00 1.22 C ATOM 172 O PHE A 12 -3.833 6.042 -14.579 1.00 61.21 O ATOM 173 CB PHE A 12 -1.949 4.288 -12.856 1.00 13.41 C ATOM 174 CG PHE A 12 -2.971 3.966 -11.803 1.00 41.21 C ATOM 175 CD1 PHE A 12 -3.080 4.746 -10.663 1.00 52.22 C ATOM 176 CD2 PHE A 12 -3.822 2.883 -11.953 1.00 63.12 C ATOM 177 CE1 PHE A 12 -4.020 4.453 -9.693 1.00 25.34 C ATOM 178 CE2 PHE A 12 -4.763 2.585 -10.986 1.00 72.13 C ATOM 179 CZ PHE A 12 -4.861 3.370 -9.854 1.00 74.11 C ATOM 0 H PHE A 12 -0.882 5.944 -11.368 1.00 31.12 H new ATOM 0 HA PHE A 12 -1.260 5.907 -14.092 1.00 32.43 H new ATOM 0 HB2 PHE A 12 -2.178 3.722 -13.759 1.00 13.41 H new ATOM 0 HB3 PHE A 12 -0.969 3.958 -12.513 1.00 13.41 H new ATOM 0 HD1 PHE A 12 -2.423 5.593 -10.531 1.00 52.22 H new ATOM 0 HD2 PHE A 12 -3.749 2.265 -12.836 1.00 63.12 H new ATOM 0 HE1 PHE A 12 -4.097 5.070 -8.810 1.00 25.34 H new ATOM 0 HE2 PHE A 12 -5.421 1.739 -11.115 1.00 72.13 H new ATOM 0 HZ PHE A 12 -5.594 3.137 -9.096 1.00 74.11 H new ATOM 189 N CYS A 13 -3.844 7.048 -12.566 1.00 43.03 N ATOM 190 CA CYS A 13 -5.179 7.612 -12.733 1.00 65.03 C ATOM 191 C CYS A 13 -5.105 9.111 -13.003 1.00 15.44 C ATOM 192 O CYS A 13 -6.075 9.718 -13.458 1.00 41.43 O ATOM 193 CB CYS A 13 -6.027 7.346 -11.489 1.00 24.22 C ATOM 194 SG CYS A 13 -6.698 5.669 -11.398 1.00 12.51 S ATOM 0 H CYS A 13 -3.399 7.275 -11.677 1.00 43.03 H new ATOM 0 HA CYS A 13 -5.646 7.129 -13.591 1.00 65.03 H new ATOM 0 HB2 CYS A 13 -5.421 7.532 -10.602 1.00 24.22 H new ATOM 0 HB3 CYS A 13 -6.852 8.058 -11.466 1.00 24.22 H new ATOM 0 HG CYS A 13 -5.902 4.921 -10.694 1.00 12.51 H new ATOM 200 N ASP A 14 -3.951 9.703 -12.716 1.00 60.15 N ATOM 201 CA ASP A 14 -3.751 11.132 -12.927 1.00 71.01 C ATOM 202 C ASP A 14 -2.547 11.385 -13.828 1.00 44.33 C ATOM 203 O ASP A 14 -2.645 12.097 -14.827 1.00 73.25 O ATOM 204 CB ASP A 14 -3.560 11.845 -11.587 1.00 74.15 C ATOM 205 CG ASP A 14 -4.774 12.661 -11.188 1.00 42.31 C ATOM 206 OD1 ASP A 14 -5.361 13.321 -12.071 1.00 34.42 O ATOM 207 OD2 ASP A 14 -5.135 12.642 -9.993 1.00 34.43 O ATOM 0 H ASP A 14 -3.140 9.215 -12.336 1.00 60.15 H new ATOM 0 HA ASP A 14 -4.639 11.530 -13.418 1.00 71.01 H new ATOM 0 HB2 ASP A 14 -3.351 11.107 -10.812 1.00 74.15 H new ATOM 0 HB3 ASP A 14 -2.690 12.499 -11.647 1.00 74.15 H new ATOM 212 N ALA A 15 -1.410 10.799 -13.467 1.00 30.20 N ATOM 213 CA ALA A 15 -0.187 10.960 -14.243 1.00 42.11 C ATOM 214 C ALA A 15 -0.473 10.890 -15.739 1.00 42.43 C ATOM 215 O ALA A 15 -0.034 11.748 -16.504 1.00 42.35 O ATOM 216 CB ALA A 15 0.832 9.901 -13.849 1.00 0.24 C ATOM 0 H ALA A 15 -1.311 10.208 -12.641 1.00 30.20 H new ATOM 0 HA ALA A 15 0.226 11.945 -14.024 1.00 42.11 H new ATOM 0 HB1 ALA A 15 1.740 10.034 -14.437 1.00 0.24 H new ATOM 0 HB2 ALA A 15 1.068 9.999 -12.789 1.00 0.24 H new ATOM 0 HB3 ALA A 15 0.419 8.910 -14.038 1.00 0.24 H new ATOM 222 N GLU A 16 -1.211 9.863 -16.149 1.00 45.20 N ATOM 223 CA GLU A 16 -1.553 9.682 -17.555 1.00 1.02 C ATOM 224 C GLU A 16 -2.860 10.393 -17.892 1.00 50.45 C ATOM 225 O GLU A 16 -3.114 10.733 -19.047 1.00 63.24 O ATOM 226 CB GLU A 16 -1.670 8.193 -17.886 1.00 64.24 C ATOM 227 CG GLU A 16 -1.337 7.863 -19.332 1.00 1.31 C ATOM 228 CD GLU A 16 0.017 7.197 -19.482 1.00 32.54 C ATOM 229 OE1 GLU A 16 0.345 6.327 -18.647 1.00 12.43 O ATOM 230 OE2 GLU A 16 0.748 7.544 -20.432 1.00 72.54 O ATOM 0 H GLU A 16 -1.583 9.144 -15.528 1.00 45.20 H new ATOM 0 HA GLU A 16 -0.756 10.119 -18.156 1.00 1.02 H new ATOM 0 HB2 GLU A 16 -1.005 7.630 -17.231 1.00 64.24 H new ATOM 0 HB3 GLU A 16 -2.685 7.860 -17.671 1.00 64.24 H new ATOM 0 HG2 GLU A 16 -2.107 7.207 -19.738 1.00 1.31 H new ATOM 0 HG3 GLU A 16 -1.355 8.779 -19.923 1.00 1.31 H new