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= -0.285 (180deg=-0.32) USER MOD Single : A 2 TYR OH : rot -117:sc= 1.35 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -89:sc= 0.405 USER MOD Single : A 11 CYS SG : rot 130:sc= -0.399 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.385 -0.107 -0.056 1.00 40.23 N ATOM 2 CA VAL A 1 2.194 0.066 -1.257 1.00 3.13 C ATOM 3 C VAL A 1 1.370 0.656 -2.395 1.00 53.21 C ATOM 4 O VAL A 1 1.910 1.042 -3.432 1.00 61.52 O ATOM 5 CB VAL A 1 2.805 -1.270 -1.719 1.00 62.10 C ATOM 6 CG1 VAL A 1 1.716 -2.220 -2.193 1.00 52.23 C ATOM 7 CG2 VAL A 1 3.833 -1.034 -2.816 1.00 30.45 C ATOM 0 H1 VAL A 1 1.962 -0.541 0.692 1.00 40.23 H new ATOM 0 H2 VAL A 1 1.040 0.820 0.267 1.00 40.23 H new ATOM 0 H3 VAL A 1 0.574 -0.723 -0.269 1.00 40.23 H new ATOM 0 HA VAL A 1 2.998 0.755 -1.000 1.00 3.13 H new ATOM 0 HB VAL A 1 3.311 -1.731 -0.871 1.00 62.10 H new ATOM 0 HG11 VAL A 1 2.167 -3.158 -2.515 1.00 52.23 H new ATOM 0 HG12 VAL A 1 1.021 -2.413 -1.376 1.00 52.23 H new ATOM 0 HG13 VAL A 1 1.179 -1.770 -3.028 1.00 52.23 H new ATOM 0 HG21 VAL A 1 4.255 -1.988 -3.131 1.00 30.45 H new ATOM 0 HG22 VAL A 1 3.353 -0.551 -3.667 1.00 30.45 H new ATOM 0 HG23 VAL A 1 4.629 -0.393 -2.437 1.00 30.45 H new ATOM 17 N TYR A 2 0.058 0.725 -2.195 1.00 24.54 N ATOM 18 CA TYR A 2 -0.842 1.266 -3.205 1.00 52.22 C ATOM 19 C TYR A 2 -1.612 2.466 -2.662 1.00 35.22 C ATOM 20 O TYR A 2 -2.838 2.449 -2.547 1.00 12.00 O ATOM 21 CB TYR A 2 -1.820 0.189 -3.677 1.00 14.02 C ATOM 22 CG TYR A 2 -2.347 0.420 -5.075 1.00 74.11 C ATOM 23 CD1 TYR A 2 -1.665 -0.062 -6.185 1.00 25.22 C ATOM 24 CD2 TYR A 2 -3.529 1.120 -5.286 1.00 72.43 C ATOM 25 CE1 TYR A 2 -2.142 0.147 -7.464 1.00 10.21 C ATOM 26 CE2 TYR A 2 -4.015 1.333 -6.562 1.00 31.51 C ATOM 27 CZ TYR A 2 -3.318 0.845 -7.647 1.00 63.24 C ATOM 28 OH TYR A 2 -3.797 1.054 -8.920 1.00 54.30 O ATOM 0 H TYR A 2 -0.405 0.413 -1.342 1.00 24.54 H new ATOM 0 HA TYR A 2 -0.240 1.596 -4.052 1.00 52.22 H new ATOM 0 HB2 TYR A 2 -1.324 -0.781 -3.640 1.00 14.02 H new ATOM 0 HB3 TYR A 2 -2.660 0.144 -2.984 1.00 14.02 H new ATOM 0 HD1 TYR A 2 -0.745 -0.610 -6.045 1.00 25.22 H new ATOM 0 HD2 TYR A 2 -4.077 1.504 -4.438 1.00 72.43 H new ATOM 0 HE1 TYR A 2 -1.598 -0.234 -8.316 1.00 10.21 H new ATOM 0 HE2 TYR A 2 -4.935 1.879 -6.709 1.00 31.51 H new ATOM 0 HH TYR A 2 -3.819 2.016 -9.108 1.00 54.30 H new ATOM 38 N PRO A 3 -0.877 3.534 -2.319 1.00 71.04 N ATOM 39 CA PRO A 3 -1.469 4.763 -1.784 1.00 4.55 C ATOM 40 C PRO A 3 -2.268 5.528 -2.833 1.00 62.34 C ATOM 41 O PRO A 3 -2.780 6.616 -2.568 1.00 64.31 O ATOM 42 CB PRO A 3 -0.251 5.579 -1.340 1.00 74.20 C ATOM 43 CG PRO A 3 0.867 5.082 -2.189 1.00 62.13 C ATOM 44 CD PRO A 3 0.589 3.624 -2.430 1.00 34.14 C ATOM 0 HA PRO A 3 -2.178 4.557 -0.982 1.00 4.55 H new ATOM 0 HB2 PRO A 3 -0.415 6.647 -1.486 1.00 74.20 H new ATOM 0 HB3 PRO A 3 -0.040 5.431 -0.281 1.00 74.20 H new ATOM 0 HG2 PRO A 3 0.916 5.630 -3.130 1.00 62.13 H new ATOM 0 HG3 PRO A 3 1.826 5.219 -1.690 1.00 62.13 H new ATOM 0 HD2 PRO A 3 0.938 3.305 -3.412 1.00 34.14 H new ATOM 0 HD3 PRO A 3 1.087 2.993 -1.694 1.00 34.14 H new ATOM 52 N PHE A 4 -2.372 4.952 -4.026 1.00 63.44 N ATOM 53 CA PHE A 4 -3.109 5.579 -5.117 1.00 43.30 C ATOM 54 C PHE A 4 -4.602 5.630 -4.806 1.00 63.22 C ATOM 55 O PHE A 4 -5.037 6.361 -3.917 1.00 22.31 O ATOM 56 CB PHE A 4 -2.874 4.819 -6.424 1.00 22.33 C ATOM 57 CG PHE A 4 -1.422 4.571 -6.721 1.00 14.14 C ATOM 58 CD1 PHE A 4 -0.761 3.492 -6.158 1.00 21.53 C ATOM 59 CD2 PHE A 4 -0.720 5.418 -7.563 1.00 23.51 C ATOM 60 CE1 PHE A 4 0.575 3.262 -6.429 1.00 12.13 C ATOM 61 CE2 PHE A 4 0.616 5.193 -7.838 1.00 21.21 C ATOM 62 CZ PHE A 4 1.264 4.113 -7.271 1.00 32.12 C ATOM 0 H PHE A 4 -1.955 4.052 -4.262 1.00 63.44 H new ATOM 0 HA PHE A 4 -2.744 6.600 -5.229 1.00 43.30 H new ATOM 0 HB2 PHE A 4 -3.396 3.863 -6.378 1.00 22.33 H new ATOM 0 HB3 PHE A 4 -3.314 5.383 -7.247 1.00 22.33 H new ATOM 0 HD1 PHE A 4 -1.295 2.823 -5.500 1.00 21.53 H new ATOM 0 HD2 PHE A 4 -1.222 6.264 -8.010 1.00 23.51 H new ATOM 0 HE1 PHE A 4 1.079 2.418 -5.983 1.00 12.13 H new ATOM 0 HE2 PHE A 4 1.152 5.861 -8.496 1.00 21.21 H new ATOM 0 HZ PHE A 4 2.307 3.934 -7.486 1.00 32.12 H new ATOM 72 N MET A 5 -5.381 4.848 -5.546 1.00 61.23 N ATOM 73 CA MET A 5 -6.825 4.803 -5.350 1.00 32.34 C ATOM 74 C MET A 5 -7.172 4.811 -3.864 1.00 51.42 C ATOM 75 O MET A 5 -8.166 5.411 -3.453 1.00 64.22 O ATOM 76 CB MET A 5 -7.413 3.557 -6.015 1.00 53.13 C ATOM 77 CG MET A 5 -8.260 3.865 -7.240 1.00 20.23 C ATOM 78 SD MET A 5 -9.992 3.417 -7.017 1.00 13.35 S ATOM 79 CE MET A 5 -10.651 3.792 -8.640 1.00 4.14 C ATOM 0 H MET A 5 -5.037 4.237 -6.287 1.00 61.23 H new ATOM 0 HA MET A 5 -7.257 5.691 -5.812 1.00 32.34 H new ATOM 0 HB2 MET A 5 -6.600 2.891 -6.304 1.00 53.13 H new ATOM 0 HB3 MET A 5 -8.022 3.020 -5.288 1.00 53.13 H new ATOM 0 HG2 MET A 5 -8.190 4.929 -7.467 1.00 20.23 H new ATOM 0 HG3 MET A 5 -7.858 3.329 -8.099 1.00 20.23 H new ATOM 0 HE1 MET A 5 -11.717 3.567 -8.661 1.00 4.14 H new ATOM 0 HE2 MET A 5 -10.499 4.849 -8.859 1.00 4.14 H new ATOM 0 HE3 MET A 5 -10.138 3.189 -9.389 1.00 4.14 H new ATOM 89 N TRP A 6 -6.348 4.143 -3.065 1.00 51.41 N ATOM 90 CA TRP A 6 -6.569 4.075 -1.625 1.00 70.40 C ATOM 91 C TRP A 6 -7.024 5.423 -1.079 1.00 53.41 C ATOM 92 O TRP A 6 -8.196 5.608 -0.751 1.00 63.44 O ATOM 93 CB TRP A 6 -5.291 3.627 -0.913 1.00 52.32 C ATOM 94 CG TRP A 6 -5.400 2.265 -0.297 1.00 13.52 C ATOM 95 CD1 TRP A 6 -4.922 1.093 -0.809 1.00 4.42 C ATOM 96 CD2 TRP A 6 -6.030 1.935 0.946 1.00 4.31 C ATOM 97 NE1 TRP A 6 -5.215 0.054 0.041 1.00 54.40 N ATOM 98 CE2 TRP A 6 -5.894 0.545 1.125 1.00 21.32 C ATOM 99 CE3 TRP A 6 -6.692 2.679 1.926 1.00 14.00 C ATOM 100 CZ2 TRP A 6 -6.398 -0.114 2.243 1.00 32.23 C ATOM 101 CZ3 TRP A 6 -7.193 2.024 3.035 1.00 64.40 C ATOM 102 CH2 TRP A 6 -7.043 0.639 3.187 1.00 62.31 C ATOM 0 H TRP A 6 -5.521 3.641 -3.389 1.00 51.41 H new ATOM 0 HA TRP A 6 -7.356 3.345 -1.438 1.00 70.40 H new ATOM 0 HB2 TRP A 6 -4.466 3.630 -1.626 1.00 52.32 H new ATOM 0 HB3 TRP A 6 -5.044 4.350 -0.136 1.00 52.32 H new ATOM 0 HD1 TRP A 6 -4.391 0.997 -1.745 1.00 4.42 H new ATOM 0 HE1 TRP A 6 -4.967 -0.924 -0.110 1.00 54.40 H new ATOM 0 HE3 TRP A 6 -6.810 3.747 1.819 1.00 14.00 H new ATOM 0 HZ2 TRP A 6 -6.284 -1.181 2.361 1.00 32.23 H new ATOM 0 HZ3 TRP A 6 -7.709 2.589 3.797 1.00 64.40 H new ATOM 0 HH2 TRP A 6 -7.444 0.156 4.066 1.00 62.31 H new ATOM 113 N GLY A 7 -6.090 6.365 -0.984 1.00 20.31 N ATOM 114 CA GLY A 7 -6.416 7.685 -0.477 1.00 20.10 C ATOM 115 C GLY A 7 -6.670 8.686 -1.587 1.00 31.42 C ATOM 116 O GLY A 7 -7.031 9.833 -1.327 1.00 64.21 O ATOM 0 H GLY A 7 -5.113 6.237 -1.249 1.00 20.31 H new ATOM 0 HA2 GLY A 7 -7.300 7.619 0.158 1.00 20.10 H new ATOM 0 HA3 GLY A 7 -5.599 8.042 0.150 1.00 20.10 H new ATOM 120 N GLY A 8 -6.480 8.251 -2.829 1.00 31.21 N ATOM 121 CA GLY A 8 -6.694 9.130 -3.963 1.00 70.05 C ATOM 122 C GLY A 8 -5.620 8.982 -5.022 1.00 65.04 C ATOM 123 O GLY A 8 -4.579 9.635 -4.955 1.00 65.23 O ATOM 0 H GLY A 8 -6.182 7.306 -3.070 1.00 31.21 H new ATOM 0 HA2 GLY A 8 -7.667 8.917 -4.405 1.00 70.05 H new ATOM 0 HA3 GLY A 8 -6.720 10.164 -3.618 1.00 70.05 H new ATOM 127 N ALA A 9 -5.871 8.120 -6.002 1.00 72.11 N ATOM 128 CA ALA A 9 -4.917 7.888 -7.080 1.00 13.54 C ATOM 129 C ALA A 9 -4.433 9.206 -7.676 1.00 60.54 C ATOM 130 O ALA A 9 -5.234 10.077 -8.014 1.00 54.04 O ATOM 131 CB ALA A 9 -5.541 7.016 -8.159 1.00 35.25 C ATOM 0 H ALA A 9 -6.727 7.570 -6.072 1.00 72.11 H new ATOM 0 HA ALA A 9 -4.054 7.368 -6.663 1.00 13.54 H new ATOM 0 HB1 ALA A 9 -4.817 6.851 -8.957 1.00 35.25 H new ATOM 0 HB2 ALA A 9 -5.832 6.057 -7.729 1.00 35.25 H new ATOM 0 HB3 ALA A 9 -6.422 7.514 -8.565 1.00 35.25 H new ATOM 137 N TYR A 10 -3.118 9.344 -7.803 1.00 0.25 N ATOM 138 CA TYR A 10 -2.527 10.557 -8.356 1.00 21.22 C ATOM 139 C TYR A 10 -1.447 10.219 -9.379 1.00 23.33 C ATOM 140 O TYR A 10 -0.598 11.052 -9.701 1.00 35.43 O ATOM 141 CB TYR A 10 -1.935 11.417 -7.238 1.00 20.33 C ATOM 142 CG TYR A 10 -1.720 10.664 -5.944 1.00 63.23 C ATOM 143 CD1 TYR A 10 -1.208 9.372 -5.947 1.00 33.23 C ATOM 144 CD2 TYR A 10 -2.028 11.244 -4.720 1.00 75.31 C ATOM 145 CE1 TYR A 10 -1.010 8.680 -4.768 1.00 35.35 C ATOM 146 CE2 TYR A 10 -1.833 10.560 -3.536 1.00 64.30 C ATOM 147 CZ TYR A 10 -1.324 9.278 -3.565 1.00 3.01 C ATOM 148 OH TYR A 10 -1.128 8.593 -2.388 1.00 35.24 O ATOM 0 H TYR A 10 -2.441 8.631 -7.531 1.00 0.25 H new ATOM 0 HA TYR A 10 -3.315 11.118 -8.858 1.00 21.22 H new ATOM 0 HB2 TYR A 10 -0.982 11.827 -7.572 1.00 20.33 H new ATOM 0 HB3 TYR A 10 -2.598 12.262 -7.051 1.00 20.33 H new ATOM 0 HD1 TYR A 10 -0.961 8.901 -6.887 1.00 33.23 H new ATOM 0 HD2 TYR A 10 -2.427 12.247 -4.694 1.00 75.31 H new ATOM 0 HE1 TYR A 10 -0.612 7.676 -4.788 1.00 35.35 H new ATOM 0 HE2 TYR A 10 -2.078 11.026 -2.593 1.00 64.30 H new ATOM 0 HH TYR A 10 -1.931 8.074 -2.174 1.00 35.24 H new ATOM 158 N CYS A 11 -1.485 8.992 -9.886 1.00 32.30 N ATOM 159 CA CYS A 11 -0.510 8.541 -10.873 1.00 11.41 C ATOM 160 C CYS A 11 -1.205 7.918 -12.079 1.00 13.11 C ATOM 161 O CYS A 11 -1.666 8.624 -12.976 1.00 61.25 O ATOM 162 CB CYS A 11 0.452 7.532 -10.246 1.00 24.23 C ATOM 163 SG CYS A 11 1.732 8.278 -9.208 1.00 71.35 S ATOM 0 H CYS A 11 -2.181 8.291 -9.630 1.00 32.30 H new ATOM 0 HA CYS A 11 0.056 9.409 -11.211 1.00 11.41 H new ATOM 0 HB2 CYS A 11 -0.121 6.825 -9.646 1.00 24.23 H new ATOM 0 HB3 CYS A 11 0.931 6.961 -11.041 1.00 24.23 H new ATOM 0 HG CYS A 11 1.768 7.671 -8.059 1.00 71.35 H new ATOM 169 N PHE A 12 -1.276 6.591 -12.094 1.00 50.21 N ATOM 170 CA PHE A 12 -1.913 5.872 -13.191 1.00 44.04 C ATOM 171 C PHE A 12 -3.296 6.445 -13.487 1.00 22.50 C ATOM 172 O PHE A 12 -3.858 6.215 -14.558 1.00 53.13 O ATOM 173 CB PHE A 12 -2.025 4.383 -12.856 1.00 53.42 C ATOM 174 CG PHE A 12 -3.051 4.083 -11.801 1.00 23.42 C ATOM 175 CD1 PHE A 12 -3.132 4.857 -10.655 1.00 31.45 C ATOM 176 CD2 PHE A 12 -3.933 3.025 -11.955 1.00 1.23 C ATOM 177 CE1 PHE A 12 -4.075 4.583 -9.681 1.00 62.25 C ATOM 178 CE2 PHE A 12 -4.878 2.747 -10.985 1.00 61.13 C ATOM 179 CZ PHE A 12 -4.948 3.526 -9.847 1.00 31.22 C ATOM 0 H PHE A 12 -0.900 5.992 -11.359 1.00 50.21 H new ATOM 0 HA PHE A 12 -1.293 5.991 -14.079 1.00 44.04 H new ATOM 0 HB2 PHE A 12 -2.276 3.832 -13.763 1.00 53.42 H new ATOM 0 HB3 PHE A 12 -1.053 4.020 -12.521 1.00 53.42 H new ATOM 0 HD1 PHE A 12 -2.451 5.684 -10.520 1.00 31.45 H new ATOM 0 HD2 PHE A 12 -3.881 2.411 -12.842 1.00 1.23 H new ATOM 0 HE1 PHE A 12 -4.128 5.194 -8.792 1.00 62.25 H new ATOM 0 HE2 PHE A 12 -5.561 1.921 -11.117 1.00 61.13 H new ATOM 0 HZ PHE A 12 -5.685 3.309 -9.088 1.00 31.22 H new ATOM 189 N CYS A 13 -3.838 7.189 -12.530 1.00 42.40 N ATOM 190 CA CYS A 13 -5.156 7.794 -12.686 1.00 41.20 C ATOM 191 C CYS A 13 -5.039 9.293 -12.945 1.00 34.32 C ATOM 192 O CYS A 13 -5.991 9.931 -13.395 1.00 12.04 O ATOM 193 CB CYS A 13 -6.005 7.544 -11.439 1.00 55.11 C ATOM 194 SG CYS A 13 -6.727 5.888 -11.358 1.00 15.43 S ATOM 0 H CYS A 13 -3.386 7.388 -11.638 1.00 42.40 H new ATOM 0 HA CYS A 13 -5.642 7.332 -13.546 1.00 41.20 H new ATOM 0 HB2 CYS A 13 -5.388 7.704 -10.555 1.00 55.11 H new ATOM 0 HB3 CYS A 13 -6.808 8.281 -11.405 1.00 55.11 H new ATOM 0 HG CYS A 13 -5.950 5.109 -10.665 1.00 15.43 H new ATOM 200 N ASP A 14 -3.868 9.848 -12.656 1.00 43.11 N ATOM 201 CA ASP A 14 -3.626 11.272 -12.857 1.00 14.31 C ATOM 202 C ASP A 14 -2.420 11.497 -13.763 1.00 61.41 C ATOM 203 O ASP A 14 -2.506 12.209 -14.763 1.00 73.41 O ATOM 204 CB ASP A 14 -3.407 11.969 -11.513 1.00 21.51 C ATOM 205 CG ASP A 14 -4.596 12.811 -11.096 1.00 52.54 C ATOM 206 OD1 ASP A 14 -5.683 12.236 -10.877 1.00 5.52 O ATOM 207 OD2 ASP A 14 -4.441 14.046 -10.991 1.00 41.30 O ATOM 0 H ASP A 14 -3.071 9.334 -12.282 1.00 43.11 H new ATOM 0 HA ASP A 14 -4.505 11.699 -13.340 1.00 14.31 H new ATOM 0 HB2 ASP A 14 -3.210 11.220 -10.746 1.00 21.51 H new ATOM 0 HB3 ASP A 14 -2.522 12.602 -11.575 1.00 21.51 H new ATOM 212 N ALA A 15 -1.296 10.885 -13.405 1.00 64.12 N ATOM 213 CA ALA A 15 -0.072 11.017 -14.186 1.00 51.13 C ATOM 214 C ALA A 15 -0.371 11.006 -15.681 1.00 74.45 C ATOM 215 O ALA A 15 0.190 11.794 -16.442 1.00 20.34 O ATOM 216 CB ALA A 15 0.903 9.904 -13.833 1.00 33.34 C ATOM 0 H ALA A 15 -1.208 10.293 -12.579 1.00 64.12 H new ATOM 0 HA ALA A 15 0.384 11.976 -13.940 1.00 51.13 H new ATOM 0 HB1 ALA A 15 1.812 10.016 -14.424 1.00 33.34 H new ATOM 0 HB2 ALA A 15 1.150 9.960 -12.773 1.00 33.34 H new ATOM 0 HB3 ALA A 15 0.446 8.938 -14.049 1.00 33.34 H new ATOM 222 N GLU A 16 -1.259 10.107 -16.096 1.00 24.51 N ATOM 223 CA GLU A 16 -1.630 9.993 -17.501 1.00 73.34 C ATOM 224 C GLU A 16 -3.040 10.527 -17.736 1.00 52.23 C ATOM 225 O GLU A 16 -3.392 10.911 -18.851 1.00 30.30 O ATOM 226 CB GLU A 16 -1.543 8.535 -17.958 1.00 41.05 C ATOM 227 CG GLU A 16 -1.225 8.379 -19.436 1.00 74.51 C ATOM 228 CD GLU A 16 -0.730 6.988 -19.782 1.00 72.32 C ATOM 229 OE1 GLU A 16 0.454 6.696 -19.512 1.00 33.21 O ATOM 230 OE2 GLU A 16 -1.526 6.192 -20.323 1.00 63.33 O ATOM 0 H GLU A 16 -1.734 9.448 -15.479 1.00 24.51 H new ATOM 0 HA GLU A 16 -0.931 10.592 -18.085 1.00 73.34 H new ATOM 0 HB2 GLU A 16 -0.777 8.025 -17.374 1.00 41.05 H new ATOM 0 HB3 GLU A 16 -2.490 8.039 -17.744 1.00 41.05 H new ATOM 0 HG2 GLU A 16 -2.118 8.599 -20.021 1.00 74.51 H new ATOM 0 HG3 GLU A 16 -0.469 9.111 -19.721 1.00 74.51 H new