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+ 178:sc= -0.445 (180deg=-0.454) USER MOD Single : A 2 TYR OH : rot -137:sc= 1.18 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -77:sc= 0.4 USER MOD Single : A 11 CYS SG : rot 130:sc= -0.411 USER MOD Single : A 13 CYS SG : rot 93:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.562 0.123 0.014 1.00 25.23 N ATOM 2 CA VAL A 1 2.336 0.178 -1.221 1.00 14.04 C ATOM 3 C VAL A 1 1.506 0.752 -2.363 1.00 74.14 C ATOM 4 O VAL A 1 2.045 1.166 -3.390 1.00 24.42 O ATOM 5 CB VAL A 1 2.849 -1.217 -1.624 1.00 5.20 C ATOM 6 CG1 VAL A 1 1.685 -2.158 -1.892 1.00 61.11 C ATOM 7 CG2 VAL A 1 3.757 -1.118 -2.841 1.00 22.43 C ATOM 0 H1 VAL A 1 2.139 -0.303 0.767 1.00 25.23 H new ATOM 0 H2 VAL A 1 1.285 1.086 0.293 1.00 25.23 H new ATOM 0 H3 VAL A 1 0.709 -0.453 -0.136 1.00 25.23 H new ATOM 0 HA VAL A 1 3.189 0.830 -1.032 1.00 14.04 H new ATOM 0 HB VAL A 1 3.430 -1.625 -0.797 1.00 5.20 H new ATOM 0 HG11 VAL A 1 2.068 -3.139 -2.175 1.00 61.11 H new ATOM 0 HG12 VAL A 1 1.078 -2.252 -0.991 1.00 61.11 H new ATOM 0 HG13 VAL A 1 1.074 -1.759 -2.702 1.00 61.11 H new ATOM 0 HG21 VAL A 1 4.111 -2.112 -3.113 1.00 22.43 H new ATOM 0 HG22 VAL A 1 3.202 -0.690 -3.675 1.00 22.43 H new ATOM 0 HG23 VAL A 1 4.610 -0.481 -2.608 1.00 22.43 H new ATOM 17 N TYR A 2 0.190 0.774 -2.179 1.00 4.24 N ATOM 18 CA TYR A 2 -0.715 1.296 -3.195 1.00 75.21 C ATOM 19 C TYR A 2 -1.531 2.464 -2.650 1.00 52.21 C ATOM 20 O TYR A 2 -2.757 2.404 -2.546 1.00 45.51 O ATOM 21 CB TYR A 2 -1.652 0.192 -3.689 1.00 31.35 C ATOM 22 CG TYR A 2 -2.168 0.418 -5.092 1.00 35.15 C ATOM 23 CD1 TYR A 2 -1.457 -0.034 -6.196 1.00 75.22 C ATOM 24 CD2 TYR A 2 -3.368 1.083 -5.312 1.00 54.02 C ATOM 25 CE1 TYR A 2 -1.925 0.171 -7.480 1.00 13.04 C ATOM 26 CE2 TYR A 2 -3.845 1.291 -6.592 1.00 44.42 C ATOM 27 CZ TYR A 2 -3.119 0.834 -7.672 1.00 53.05 C ATOM 28 OH TYR A 2 -3.589 1.039 -8.949 1.00 54.24 O ATOM 0 H TYR A 2 -0.273 0.436 -1.335 1.00 4.24 H new ATOM 0 HA TYR A 2 -0.114 1.655 -4.030 1.00 75.21 H new ATOM 0 HB2 TYR A 2 -1.126 -0.762 -3.654 1.00 31.35 H new ATOM 0 HB3 TYR A 2 -2.499 0.114 -3.008 1.00 31.35 H new ATOM 0 HD1 TYR A 2 -0.522 -0.555 -6.049 1.00 75.22 H new ATOM 0 HD2 TYR A 2 -3.938 1.443 -4.468 1.00 54.02 H new ATOM 0 HE1 TYR A 2 -1.359 -0.186 -8.328 1.00 13.04 H new ATOM 0 HE2 TYR A 2 -4.781 1.808 -6.746 1.00 44.42 H new ATOM 0 HH TYR A 2 -3.928 1.955 -9.030 1.00 54.24 H new ATOM 38 N PRO A 3 -0.836 3.554 -2.294 1.00 1.53 N ATOM 39 CA PRO A 3 -1.474 4.759 -1.754 1.00 70.04 C ATOM 40 C PRO A 3 -2.290 5.503 -2.806 1.00 31.01 C ATOM 41 O PRO A 3 -2.842 6.570 -2.537 1.00 52.10 O ATOM 42 CB PRO A 3 -0.289 5.612 -1.295 1.00 13.35 C ATOM 43 CG PRO A 3 0.853 5.160 -2.138 1.00 12.45 C ATOM 44 CD PRO A 3 0.627 3.696 -2.390 1.00 73.55 C ATOM 0 HA PRO A 3 -2.181 4.525 -0.959 1.00 70.04 H new ATOM 0 HB2 PRO A 3 -0.488 6.674 -1.435 1.00 13.35 H new ATOM 0 HB3 PRO A 3 -0.082 5.464 -0.235 1.00 13.35 H new ATOM 0 HG2 PRO A 3 0.891 5.716 -3.075 1.00 12.45 H new ATOM 0 HG3 PRO A 3 1.803 5.327 -1.630 1.00 12.45 H new ATOM 0 HD2 PRO A 3 0.996 3.396 -3.371 1.00 73.55 H new ATOM 0 HD3 PRO A 3 1.140 3.078 -1.653 1.00 73.55 H new ATOM 52 N PHE A 4 -2.363 4.933 -4.004 1.00 42.12 N ATOM 53 CA PHE A 4 -3.112 5.543 -5.097 1.00 5.13 C ATOM 54 C PHE A 4 -4.608 5.544 -4.797 1.00 63.50 C ATOM 55 O PHE A 4 -5.072 6.252 -3.904 1.00 73.32 O ATOM 56 CB PHE A 4 -2.842 4.798 -6.406 1.00 14.21 C ATOM 57 CG PHE A 4 -1.382 4.602 -6.695 1.00 4.13 C ATOM 58 CD1 PHE A 4 -0.687 3.542 -6.134 1.00 53.11 C ATOM 59 CD2 PHE A 4 -0.703 5.477 -7.527 1.00 3.30 C ATOM 60 CE1 PHE A 4 0.657 3.360 -6.398 1.00 21.14 C ATOM 61 CE2 PHE A 4 0.642 5.300 -7.794 1.00 72.05 C ATOM 62 CZ PHE A 4 1.322 4.239 -7.230 1.00 2.13 C ATOM 0 H PHE A 4 -1.913 4.050 -4.243 1.00 42.12 H new ATOM 0 HA PHE A 4 -2.780 6.576 -5.200 1.00 5.13 H new ATOM 0 HB2 PHE A 4 -3.330 3.824 -6.368 1.00 14.21 H new ATOM 0 HB3 PHE A 4 -3.296 5.350 -7.229 1.00 14.21 H new ATOM 0 HD1 PHE A 4 -1.202 2.851 -5.483 1.00 53.11 H new ATOM 0 HD2 PHE A 4 -1.231 6.307 -7.972 1.00 3.30 H new ATOM 0 HE1 PHE A 4 1.187 2.531 -5.954 1.00 21.14 H new ATOM 0 HE2 PHE A 4 1.160 5.991 -8.443 1.00 72.05 H new ATOM 0 HZ PHE A 4 2.372 4.097 -7.439 1.00 2.13 H new ATOM 72 N MET A 5 -5.356 4.745 -5.551 1.00 32.34 N ATOM 73 CA MET A 5 -6.800 4.652 -5.366 1.00 2.24 C ATOM 74 C MET A 5 -7.158 4.636 -3.883 1.00 0.11 C ATOM 75 O MET A 5 -8.172 5.201 -3.474 1.00 34.10 O ATOM 76 CB MET A 5 -7.343 3.395 -6.047 1.00 53.02 C ATOM 77 CG MET A 5 -8.187 3.687 -7.278 1.00 3.24 C ATOM 78 SD MET A 5 -8.751 2.188 -8.105 1.00 35.24 S ATOM 79 CE MET A 5 -10.329 1.929 -7.297 1.00 1.25 C ATOM 0 H MET A 5 -4.987 4.153 -6.295 1.00 32.34 H new ATOM 0 HA MET A 5 -7.257 5.530 -5.823 1.00 2.24 H new ATOM 0 HB2 MET A 5 -6.507 2.757 -6.333 1.00 53.02 H new ATOM 0 HB3 MET A 5 -7.942 2.834 -5.330 1.00 53.02 H new ATOM 0 HG2 MET A 5 -9.051 4.284 -6.988 1.00 3.24 H new ATOM 0 HG3 MET A 5 -7.606 4.287 -7.978 1.00 3.24 H new ATOM 0 HE1 MET A 5 -10.803 1.035 -7.702 1.00 1.25 H new ATOM 0 HE2 MET A 5 -10.173 1.803 -6.226 1.00 1.25 H new ATOM 0 HE3 MET A 5 -10.973 2.791 -7.471 1.00 1.25 H new ATOM 89 N TRP A 6 -6.320 3.986 -3.084 1.00 20.12 N ATOM 90 CA TRP A 6 -6.549 3.897 -1.646 1.00 74.51 C ATOM 91 C TRP A 6 -7.054 5.224 -1.092 1.00 2.22 C ATOM 92 O TRP A 6 -8.233 5.365 -0.769 1.00 45.30 O ATOM 93 CB TRP A 6 -5.263 3.486 -0.928 1.00 61.32 C ATOM 94 CG TRP A 6 -5.332 2.117 -0.322 1.00 60.42 C ATOM 95 CD1 TRP A 6 -4.809 0.965 -0.837 1.00 44.11 C ATOM 96 CD2 TRP A 6 -5.962 1.757 0.912 1.00 75.52 C ATOM 97 NE1 TRP A 6 -5.076 -0.089 0.003 1.00 62.34 N ATOM 98 CE2 TRP A 6 -5.782 0.370 1.083 1.00 44.01 C ATOM 99 CE3 TRP A 6 -6.660 2.470 1.890 1.00 52.43 C ATOM 100 CZ2 TRP A 6 -6.275 -0.313 2.191 1.00 23.42 C ATOM 101 CZ3 TRP A 6 -7.149 1.791 2.989 1.00 72.51 C ATOM 102 CH2 TRP A 6 -6.954 0.410 3.133 1.00 11.40 C ATOM 0 H TRP A 6 -5.476 3.513 -3.407 1.00 20.12 H new ATOM 0 HA TRP A 6 -7.312 3.138 -1.471 1.00 74.51 H new ATOM 0 HB2 TRP A 6 -4.434 3.521 -1.635 1.00 61.32 H new ATOM 0 HB3 TRP A 6 -5.045 4.212 -0.144 1.00 61.32 H new ATOM 0 HD1 TRP A 6 -4.266 0.893 -1.768 1.00 44.11 H new ATOM 0 HE1 TRP A 6 -4.794 -1.057 -0.153 1.00 62.34 H new ATOM 0 HE3 TRP A 6 -6.815 3.534 1.788 1.00 52.43 H new ATOM 0 HZ2 TRP A 6 -6.127 -1.377 2.303 1.00 23.42 H new ATOM 0 HZ3 TRP A 6 -7.691 2.333 3.750 1.00 72.51 H new ATOM 0 HH2 TRP A 6 -7.347 -0.092 4.004 1.00 11.40 H new ATOM 113 N GLY A 7 -6.153 6.196 -0.984 1.00 51.40 N ATOM 114 CA GLY A 7 -6.527 7.500 -0.468 1.00 50.32 C ATOM 115 C GLY A 7 -6.805 8.502 -1.571 1.00 42.32 C ATOM 116 O GLY A 7 -7.207 9.634 -1.305 1.00 21.03 O ATOM 0 H GLY A 7 -5.171 6.104 -1.245 1.00 51.40 H new ATOM 0 HA2 GLY A 7 -7.413 7.399 0.159 1.00 50.32 H new ATOM 0 HA3 GLY A 7 -5.728 7.878 0.169 1.00 50.32 H new ATOM 120 N GLY A 8 -6.588 8.086 -2.815 1.00 72.04 N ATOM 121 CA GLY A 8 -6.821 8.968 -3.944 1.00 13.11 C ATOM 122 C GLY A 8 -5.736 8.862 -4.997 1.00 31.32 C ATOM 123 O GLY A 8 -4.717 9.547 -4.919 1.00 0.01 O ATOM 0 H GLY A 8 -6.255 7.154 -3.061 1.00 72.04 H new ATOM 0 HA2 GLY A 8 -7.784 8.729 -4.394 1.00 13.11 H new ATOM 0 HA3 GLY A 8 -6.880 9.997 -3.591 1.00 13.11 H new ATOM 127 N ALA A 9 -5.954 7.999 -5.984 1.00 22.43 N ATOM 128 CA ALA A 9 -4.986 7.805 -7.057 1.00 14.03 C ATOM 129 C ALA A 9 -4.541 9.141 -7.642 1.00 20.12 C ATOM 130 O ALA A 9 -5.368 9.989 -7.978 1.00 42.00 O ATOM 131 CB ALA A 9 -5.575 6.920 -8.145 1.00 55.01 C ATOM 0 H ALA A 9 -6.792 7.423 -6.063 1.00 22.43 H new ATOM 0 HA ALA A 9 -4.109 7.311 -6.638 1.00 14.03 H new ATOM 0 HB1 ALA A 9 -4.842 6.784 -8.940 1.00 55.01 H new ATOM 0 HB2 ALA A 9 -5.837 5.950 -7.723 1.00 55.01 H new ATOM 0 HB3 ALA A 9 -6.469 7.392 -8.553 1.00 55.01 H new ATOM 137 N TYR A 10 -3.230 9.322 -7.760 1.00 74.00 N ATOM 138 CA TYR A 10 -2.675 10.557 -8.302 1.00 31.53 C ATOM 139 C TYR A 10 -1.580 10.260 -9.321 1.00 64.12 C ATOM 140 O TYR A 10 -0.757 11.122 -9.634 1.00 73.10 O ATOM 141 CB TYR A 10 -2.116 11.427 -7.175 1.00 34.23 C ATOM 142 CG TYR A 10 -1.888 10.673 -5.884 1.00 64.12 C ATOM 143 CD1 TYR A 10 -1.336 9.398 -5.890 1.00 62.44 C ATOM 144 CD2 TYR A 10 -2.224 11.235 -4.659 1.00 51.00 C ATOM 145 CE1 TYR A 10 -1.126 8.705 -4.714 1.00 25.41 C ATOM 146 CE2 TYR A 10 -2.016 10.550 -3.478 1.00 10.04 C ATOM 147 CZ TYR A 10 -1.467 9.285 -3.510 1.00 42.22 C ATOM 148 OH TYR A 10 -1.259 8.599 -2.336 1.00 13.04 O ATOM 0 H TYR A 10 -2.532 8.630 -7.488 1.00 74.00 H new ATOM 0 HA TYR A 10 -3.478 11.097 -8.805 1.00 31.53 H new ATOM 0 HB2 TYR A 10 -1.173 11.867 -7.500 1.00 34.23 H new ATOM 0 HB3 TYR A 10 -2.804 12.251 -6.988 1.00 34.23 H new ATOM 0 HD1 TYR A 10 -1.066 8.941 -6.831 1.00 62.44 H new ATOM 0 HD2 TYR A 10 -2.655 12.225 -4.630 1.00 51.00 H new ATOM 0 HE1 TYR A 10 -0.697 7.714 -4.737 1.00 25.41 H new ATOM 0 HE2 TYR A 10 -2.282 11.003 -2.534 1.00 10.04 H new ATOM 0 HH TYR A 10 -1.952 7.915 -2.230 1.00 13.04 H new ATOM 158 N CYS A 11 -1.576 9.035 -9.836 1.00 3.41 N ATOM 159 CA CYS A 11 -0.582 8.623 -10.821 1.00 3.04 C ATOM 160 C CYS A 11 -1.250 7.984 -12.034 1.00 14.44 C ATOM 161 O CYS A 11 -1.726 8.680 -12.931 1.00 74.12 O ATOM 162 CB CYS A 11 0.410 7.642 -10.194 1.00 63.24 C ATOM 163 SG CYS A 11 1.661 8.423 -9.148 1.00 13.31 S ATOM 0 H CYS A 11 -2.250 8.310 -9.588 1.00 3.41 H new ATOM 0 HA CYS A 11 -0.044 9.511 -11.152 1.00 3.04 H new ATOM 0 HB2 CYS A 11 -0.142 6.914 -9.599 1.00 63.24 H new ATOM 0 HB3 CYS A 11 0.910 7.090 -10.990 1.00 63.24 H new ATOM 0 HG CYS A 11 1.711 7.812 -8.002 1.00 13.31 H new ATOM 169 N PHE A 12 -1.281 6.656 -12.055 1.00 13.14 N ATOM 170 CA PHE A 12 -1.889 5.923 -13.159 1.00 32.11 C ATOM 171 C PHE A 12 -3.289 6.452 -13.458 1.00 21.01 C ATOM 172 O PHE A 12 -3.841 6.205 -14.531 1.00 13.43 O ATOM 173 CB PHE A 12 -1.955 4.430 -12.833 1.00 32.55 C ATOM 174 CG PHE A 12 -2.977 4.089 -11.785 1.00 42.34 C ATOM 175 CD1 PHE A 12 -3.088 4.851 -10.634 1.00 10.44 C ATOM 176 CD2 PHE A 12 -3.826 3.007 -11.953 1.00 24.04 C ATOM 177 CE1 PHE A 12 -4.027 4.541 -9.668 1.00 53.42 C ATOM 178 CE2 PHE A 12 -4.767 2.692 -10.991 1.00 10.41 C ATOM 179 CZ PHE A 12 -4.867 3.460 -9.847 1.00 32.33 C ATOM 0 H PHE A 12 -0.892 6.065 -11.320 1.00 13.14 H new ATOM 0 HA PHE A 12 -1.268 6.068 -14.043 1.00 32.11 H new ATOM 0 HB2 PHE A 12 -2.183 3.877 -13.744 1.00 32.55 H new ATOM 0 HB3 PHE A 12 -0.974 4.097 -12.494 1.00 32.55 H new ATOM 0 HD1 PHE A 12 -2.433 5.698 -10.489 1.00 10.44 H new ATOM 0 HD2 PHE A 12 -3.752 2.403 -12.845 1.00 24.04 H new ATOM 0 HE1 PHE A 12 -4.103 5.143 -8.775 1.00 53.42 H new ATOM 0 HE2 PHE A 12 -5.423 1.846 -11.133 1.00 10.41 H new ATOM 0 HZ PHE A 12 -5.601 3.215 -9.094 1.00 32.33 H new ATOM 189 N CYS A 13 -3.856 7.179 -12.502 1.00 53.21 N ATOM 190 CA CYS A 13 -5.192 7.743 -12.661 1.00 74.53 C ATOM 191 C CYS A 13 -5.123 9.246 -12.909 1.00 24.12 C ATOM 192 O CYS A 13 -6.093 9.857 -13.357 1.00 1.11 O ATOM 193 CB CYS A 13 -6.040 7.456 -11.421 1.00 52.41 C ATOM 194 SG CYS A 13 -6.709 5.778 -11.355 1.00 60.23 S ATOM 0 H CYS A 13 -3.412 7.392 -11.609 1.00 53.21 H new ATOM 0 HA CYS A 13 -5.657 7.272 -13.527 1.00 74.53 H new ATOM 0 HB2 CYS A 13 -5.434 7.629 -10.532 1.00 52.41 H new ATOM 0 HB3 CYS A 13 -6.866 8.166 -11.387 1.00 52.41 H new ATOM 0 HG CYS A 13 -5.901 5.015 -10.680 1.00 60.23 H new ATOM 200 N ASP A 14 -3.970 9.836 -12.613 1.00 21.13 N ATOM 201 CA ASP A 14 -3.773 11.268 -12.802 1.00 52.44 C ATOM 202 C ASP A 14 -2.569 11.538 -13.699 1.00 71.54 C ATOM 203 O ASP A 14 -2.670 12.262 -14.689 1.00 64.22 O ATOM 204 CB ASP A 14 -3.584 11.962 -11.452 1.00 54.14 C ATOM 205 CG ASP A 14 -4.801 12.767 -11.040 1.00 0.11 C ATOM 206 OD1 ASP A 14 -5.929 12.251 -11.180 1.00 71.32 O ATOM 207 OD2 ASP A 14 -4.625 13.914 -10.578 1.00 11.15 O ATOM 0 H ASP A 14 -3.157 9.344 -12.241 1.00 21.13 H new ATOM 0 HA ASP A 14 -4.662 11.670 -13.287 1.00 52.44 H new ATOM 0 HB2 ASP A 14 -3.371 11.214 -10.689 1.00 54.14 H new ATOM 0 HB3 ASP A 14 -2.717 12.620 -11.503 1.00 54.14 H new ATOM 212 N ALA A 15 -1.431 10.950 -13.345 1.00 43.12 N ATOM 213 CA ALA A 15 -0.208 11.126 -14.118 1.00 63.35 C ATOM 214 C ALA A 15 -0.494 11.084 -15.616 1.00 21.53 C ATOM 215 O ALA A 15 -0.040 11.945 -16.368 1.00 2.24 O ATOM 216 CB ALA A 15 0.811 10.060 -13.744 1.00 23.33 C ATOM 0 H ALA A 15 -1.331 10.348 -12.528 1.00 43.12 H new ATOM 0 HA ALA A 15 0.204 12.107 -13.880 1.00 63.35 H new ATOM 0 HB1 ALA A 15 1.719 10.204 -14.329 1.00 23.33 H new ATOM 0 HB2 ALA A 15 1.047 10.138 -12.683 1.00 23.33 H new ATOM 0 HB3 ALA A 15 0.398 9.073 -13.952 1.00 23.33 H new ATOM 222 N GLU A 16 -1.249 10.075 -16.041 1.00 41.41 N ATOM 223 CA GLU A 16 -1.594 9.921 -17.450 1.00 4.44 C ATOM 224 C GLU A 16 -2.916 10.615 -17.765 1.00 44.12 C ATOM 225 O GLU A 16 -3.182 10.974 -18.911 1.00 40.13 O ATOM 226 CB GLU A 16 -1.683 8.439 -17.817 1.00 23.45 C ATOM 227 CG GLU A 16 -1.348 8.150 -19.270 1.00 55.34 C ATOM 228 CD GLU A 16 -2.134 6.979 -19.828 1.00 44.03 C ATOM 229 OE1 GLU A 16 -3.377 6.991 -19.714 1.00 53.21 O ATOM 230 OE2 GLU A 16 -1.505 6.051 -20.378 1.00 71.14 O ATOM 0 H GLU A 16 -1.633 9.353 -15.431 1.00 41.41 H new ATOM 0 HA GLU A 16 -0.808 10.388 -18.043 1.00 4.44 H new ATOM 0 HB2 GLU A 16 -1.005 7.874 -17.177 1.00 23.45 H new ATOM 0 HB3 GLU A 16 -2.691 8.082 -17.607 1.00 23.45 H new ATOM 0 HG2 GLU A 16 -1.551 9.038 -19.869 1.00 55.34 H new ATOM 0 HG3 GLU A 16 -0.282 7.942 -19.359 1.00 55.34 H new