USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 GLY N :NH3+ 175:sc= 0 (180deg=-0.0242) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0486 K(o=-0.049,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.491 3.012 -3.532 1.00 3.01 N ATOM 2 CA GLY A 1 -7.837 3.083 -2.239 1.00 44.24 C ATOM 3 C GLY A 1 -6.568 2.255 -2.187 1.00 52.52 C ATOM 4 O GLY A 1 -6.309 1.565 -1.200 1.00 14.33 O ATOM 0 H1 GLY A 1 -9.395 3.524 -3.492 1.00 3.01 H new ATOM 0 H2 GLY A 1 -7.880 3.444 -4.254 1.00 3.01 H new ATOM 0 H3 GLY A 1 -8.667 2.017 -3.778 1.00 3.01 H new ATOM 0 HA2 GLY A 1 -7.599 4.122 -2.012 1.00 44.24 H new ATOM 0 HA3 GLY A 1 -8.525 2.737 -1.467 1.00 44.24 H new ATOM 8 N CYS A 2 -5.774 2.322 -3.250 1.00 64.12 N ATOM 9 CA CYS A 2 -4.527 1.571 -3.322 1.00 65.44 C ATOM 10 C CYS A 2 -3.398 2.443 -3.864 1.00 3.22 C ATOM 11 O CYS A 2 -3.523 3.046 -4.930 1.00 4.22 O ATOM 12 CB CYS A 2 -4.702 0.335 -4.207 1.00 51.22 C ATOM 13 SG CYS A 2 -6.227 -0.604 -3.879 1.00 42.41 S ATOM 0 H CYS A 2 -5.972 2.889 -4.074 1.00 64.12 H new ATOM 0 HA CYS A 2 -4.264 1.253 -2.313 1.00 65.44 H new ATOM 0 HB2 CYS A 2 -4.697 0.646 -5.252 1.00 51.22 H new ATOM 0 HB3 CYS A 2 -3.845 -0.324 -4.066 1.00 51.22 H new ATOM 18 N TRP A 3 -2.297 2.504 -3.124 1.00 41.04 N ATOM 19 CA TRP A 3 -1.146 3.302 -3.531 1.00 14.43 C ATOM 20 C TRP A 3 0.137 2.767 -2.902 1.00 20.04 C ATOM 21 O TRP A 3 0.123 2.151 -1.835 1.00 63.32 O ATOM 22 CB TRP A 3 -1.349 4.765 -3.137 1.00 70.41 C ATOM 23 CG TRP A 3 -1.429 4.978 -1.655 1.00 2.44 C ATOM 24 CD1 TRP A 3 -0.442 5.458 -0.842 1.00 61.10 C ATOM 25 CD2 TRP A 3 -2.554 4.711 -0.811 1.00 72.42 C ATOM 26 NE1 TRP A 3 -0.887 5.508 0.458 1.00 62.54 N ATOM 27 CE2 TRP A 3 -2.179 5.057 0.502 1.00 15.32 C ATOM 28 CE3 TRP A 3 -3.842 4.219 -1.036 1.00 62.31 C ATOM 29 CZ2 TRP A 3 -3.048 4.922 1.584 1.00 65.04 C ATOM 30 CZ3 TRP A 3 -4.702 4.086 0.038 1.00 64.32 C ATOM 31 CH2 TRP A 3 -4.302 4.437 1.334 1.00 42.43 C ATOM 0 H TRP A 3 -2.177 2.011 -2.239 1.00 41.04 H new ATOM 0 HA TRP A 3 -1.053 3.234 -4.615 1.00 14.43 H new ATOM 0 HB2 TRP A 3 -0.527 5.359 -3.538 1.00 70.41 H new ATOM 0 HB3 TRP A 3 -2.264 5.134 -3.599 1.00 70.41 H new ATOM 0 HD1 TRP A 3 0.543 5.755 -1.172 1.00 61.10 H new ATOM 0 HE1 TRP A 3 -0.343 5.829 1.259 1.00 62.54 H new ATOM 0 HE3 TRP A 3 -4.160 3.947 -2.032 1.00 62.31 H new ATOM 0 HZ2 TRP A 3 -2.742 5.191 2.584 1.00 65.04 H new ATOM 0 HZ3 TRP A 3 -5.699 3.705 -0.125 1.00 64.32 H new ATOM 0 HH2 TRP A 3 -4.998 4.322 2.152 1.00 42.43 H new ATOM 42 N PRO A 4 1.272 3.006 -3.575 1.00 30.45 N ATOM 43 CA PRO A 4 2.583 2.557 -3.099 1.00 24.32 C ATOM 44 C PRO A 4 3.043 3.318 -1.861 1.00 30.15 C ATOM 45 O PRO A 4 2.625 4.452 -1.626 1.00 22.12 O ATOM 46 CB PRO A 4 3.509 2.851 -4.282 1.00 32.30 C ATOM 47 CG PRO A 4 2.839 3.957 -5.022 1.00 75.54 C ATOM 48 CD PRO A 4 1.362 3.733 -4.852 1.00 32.14 C ATOM 0 HA PRO A 4 2.570 1.509 -2.799 1.00 24.32 H new ATOM 0 HB2 PRO A 4 4.502 3.146 -3.943 1.00 32.30 H new ATOM 0 HB3 PRO A 4 3.636 1.972 -4.914 1.00 32.30 H new ATOM 0 HG2 PRO A 4 3.135 4.928 -4.625 1.00 75.54 H new ATOM 0 HG3 PRO A 4 3.117 3.946 -6.076 1.00 75.54 H new ATOM 0 HD2 PRO A 4 0.814 4.675 -4.818 1.00 32.14 H new ATOM 0 HD3 PRO A 4 0.946 3.152 -5.675 1.00 32.14 H new ATOM 56 N VAL A 5 3.905 2.687 -1.070 1.00 1.30 N ATOM 57 CA VAL A 5 4.423 3.306 0.144 1.00 33.51 C ATOM 58 C VAL A 5 5.914 3.036 0.306 1.00 42.11 C ATOM 59 O VAL A 5 6.435 2.007 -0.125 1.00 12.33 O ATOM 60 CB VAL A 5 3.682 2.795 1.395 1.00 64.40 C ATOM 61 CG1 VAL A 5 2.290 3.406 1.478 1.00 64.04 C ATOM 62 CG2 VAL A 5 3.606 1.276 1.385 1.00 52.31 C ATOM 0 H VAL A 5 4.259 1.747 -1.248 1.00 1.30 H new ATOM 0 HA VAL A 5 4.259 4.379 0.046 1.00 33.51 H new ATOM 0 HB VAL A 5 4.241 3.103 2.279 1.00 64.40 H new ATOM 0 HG11 VAL A 5 1.782 3.034 2.367 1.00 64.04 H new ATOM 0 HG12 VAL A 5 2.372 4.491 1.534 1.00 64.04 H new ATOM 0 HG13 VAL A 5 1.718 3.131 0.592 1.00 64.04 H new ATOM 0 HG21 VAL A 5 3.080 0.932 2.275 1.00 52.31 H new ATOM 0 HG22 VAL A 5 3.070 0.944 0.496 1.00 52.31 H new ATOM 0 HG23 VAL A 5 4.614 0.861 1.377 1.00 52.31 H new ATOM 72 N PRO A 6 6.621 3.982 0.942 1.00 11.11 N ATOM 73 CA PRO A 6 8.064 3.869 1.177 1.00 34.21 C ATOM 74 C PRO A 6 8.402 2.789 2.199 1.00 72.14 C ATOM 75 O PRO A 6 9.151 3.031 3.146 1.00 54.11 O ATOM 76 CB PRO A 6 8.445 5.251 1.712 1.00 53.24 C ATOM 77 CG PRO A 6 7.192 5.784 2.315 1.00 22.04 C ATOM 78 CD PRO A 6 6.066 5.235 1.482 1.00 54.32 C ATOM 0 HA PRO A 6 8.603 3.583 0.274 1.00 34.21 H new ATOM 0 HB2 PRO A 6 9.242 5.183 2.452 1.00 53.24 H new ATOM 0 HB3 PRO A 6 8.806 5.899 0.913 1.00 53.24 H new ATOM 0 HG2 PRO A 6 7.096 5.472 3.355 1.00 22.04 H new ATOM 0 HG3 PRO A 6 7.188 6.874 2.307 1.00 22.04 H new ATOM 0 HD2 PRO A 6 5.174 5.054 2.081 1.00 54.32 H new ATOM 0 HD3 PRO A 6 5.781 5.924 0.687 1.00 54.32 H new ATOM 86 N TYR A 7 7.845 1.600 2.003 1.00 43.43 N ATOM 87 CA TYR A 7 8.088 0.483 2.909 1.00 33.43 C ATOM 88 C TYR A 7 7.204 -0.708 2.555 1.00 25.51 C ATOM 89 O TYR A 7 6.109 -0.562 2.009 1.00 60.20 O ATOM 90 CB TYR A 7 7.831 0.910 4.356 1.00 43.30 C ATOM 91 CG TYR A 7 6.593 1.762 4.525 1.00 42.33 C ATOM 92 CD1 TYR A 7 5.324 1.202 4.452 1.00 55.51 C ATOM 93 CD2 TYR A 7 6.694 3.128 4.760 1.00 64.10 C ATOM 94 CE1 TYR A 7 4.191 1.977 4.606 1.00 53.43 C ATOM 95 CE2 TYR A 7 5.567 3.911 4.916 1.00 64.44 C ATOM 96 CZ TYR A 7 4.318 3.332 4.838 1.00 3.25 C ATOM 97 OH TYR A 7 3.192 4.107 4.993 1.00 1.04 O ATOM 0 H TYR A 7 7.222 1.384 1.225 1.00 43.43 H new ATOM 0 HA TYR A 7 9.130 0.182 2.804 1.00 33.43 H new ATOM 0 HB2 TYR A 7 7.737 0.020 4.977 1.00 43.30 H new ATOM 0 HB3 TYR A 7 8.696 1.464 4.722 1.00 43.30 H new ATOM 0 HD1 TYR A 7 5.221 0.142 4.272 1.00 55.51 H new ATOM 0 HD2 TYR A 7 7.671 3.585 4.822 1.00 64.10 H new ATOM 0 HE1 TYR A 7 3.212 1.526 4.545 1.00 53.43 H new ATOM 0 HE2 TYR A 7 5.663 4.971 5.098 1.00 64.44 H new ATOM 0 HH TYR A 7 3.455 5.038 5.150 1.00 1.04 H new ATOM 107 N PRO A 8 7.688 -1.918 2.870 1.00 1.30 N ATOM 108 CA PRO A 8 6.959 -3.160 2.595 1.00 21.20 C ATOM 109 C PRO A 8 5.725 -3.315 3.478 1.00 23.02 C ATOM 110 O PRO A 8 5.778 -3.141 4.695 1.00 74.35 O ATOM 111 CB PRO A 8 7.984 -4.251 2.913 1.00 45.22 C ATOM 112 CG PRO A 8 8.915 -3.623 3.891 1.00 54.32 C ATOM 113 CD PRO A 8 8.985 -2.167 3.521 1.00 15.21 C ATOM 0 HA PRO A 8 6.583 -3.194 1.572 1.00 21.20 H new ATOM 0 HB2 PRO A 8 7.504 -5.134 3.334 1.00 45.22 H new ATOM 0 HB3 PRO A 8 8.511 -4.573 2.015 1.00 45.22 H new ATOM 0 HG2 PRO A 8 8.553 -3.749 4.911 1.00 54.32 H new ATOM 0 HG3 PRO A 8 9.901 -4.085 3.843 1.00 54.32 H new ATOM 0 HD2 PRO A 8 9.122 -1.535 4.399 1.00 15.21 H new ATOM 0 HD3 PRO A 8 9.818 -1.963 2.848 1.00 15.21 H new ATOM 121 N PRO A 9 4.588 -3.651 2.853 1.00 21.44 N ATOM 122 CA PRO A 9 4.513 -3.861 1.403 1.00 31.04 C ATOM 123 C PRO A 9 4.674 -2.562 0.621 1.00 43.25 C ATOM 124 O PRO A 9 4.052 -1.550 0.943 1.00 12.21 O ATOM 125 CB PRO A 9 3.109 -4.436 1.200 1.00 4.20 C ATOM 126 CG PRO A 9 2.322 -3.933 2.360 1.00 11.05 C ATOM 127 CD PRO A 9 3.286 -3.852 3.511 1.00 75.14 C ATOM 0 HA PRO A 9 5.311 -4.511 1.043 1.00 31.04 H new ATOM 0 HB2 PRO A 9 2.678 -4.104 0.255 1.00 4.20 H new ATOM 0 HB3 PRO A 9 3.127 -5.526 1.177 1.00 4.20 H new ATOM 0 HG2 PRO A 9 1.889 -2.956 2.144 1.00 11.05 H new ATOM 0 HG3 PRO A 9 1.495 -4.604 2.591 1.00 11.05 H new ATOM 0 HD2 PRO A 9 3.043 -3.027 4.181 1.00 75.14 H new ATOM 0 HD3 PRO A 9 3.275 -4.763 4.109 1.00 75.14 H new ATOM 135 N PHE A 10 5.514 -2.598 -0.409 1.00 64.34 N ATOM 136 CA PHE A 10 5.758 -1.423 -1.238 1.00 31.42 C ATOM 137 C PHE A 10 4.466 -0.941 -1.890 1.00 72.52 C ATOM 138 O PHE A 10 4.372 0.203 -2.338 1.00 2.51 O ATOM 139 CB PHE A 10 6.799 -1.739 -2.314 1.00 23.41 C ATOM 140 CG PHE A 10 8.178 -1.967 -1.765 1.00 52.20 C ATOM 141 CD1 PHE A 10 8.865 -0.942 -1.134 1.00 30.50 C ATOM 142 CD2 PHE A 10 8.788 -3.206 -1.879 1.00 22.32 C ATOM 143 CE1 PHE A 10 10.135 -1.149 -0.629 1.00 71.51 C ATOM 144 CE2 PHE A 10 10.057 -3.419 -1.375 1.00 63.35 C ATOM 145 CZ PHE A 10 10.731 -2.389 -0.749 1.00 33.23 C ATOM 0 H PHE A 10 6.037 -3.428 -0.689 1.00 64.34 H new ATOM 0 HA PHE A 10 6.139 -0.629 -0.596 1.00 31.42 H new ATOM 0 HB2 PHE A 10 6.484 -2.626 -2.863 1.00 23.41 H new ATOM 0 HB3 PHE A 10 6.832 -0.917 -3.029 1.00 23.41 H new ATOM 0 HD1 PHE A 10 8.403 0.029 -1.036 1.00 30.50 H new ATOM 0 HD2 PHE A 10 8.265 -4.015 -2.368 1.00 22.32 H new ATOM 0 HE1 PHE A 10 10.661 -0.342 -0.141 1.00 71.51 H new ATOM 0 HE2 PHE A 10 10.521 -4.390 -1.471 1.00 63.35 H new ATOM 0 HZ PHE A 10 11.723 -2.553 -0.354 1.00 33.23 H new ATOM 155 N PHE A 11 3.471 -1.820 -1.942 1.00 22.14 N ATOM 156 CA PHE A 11 2.184 -1.486 -2.541 1.00 51.12 C ATOM 157 C PHE A 11 1.056 -1.630 -1.523 1.00 52.34 C ATOM 158 O PHE A 11 0.873 -2.693 -0.931 1.00 13.05 O ATOM 159 CB PHE A 11 1.912 -2.383 -3.750 1.00 63.52 C ATOM 160 CG PHE A 11 2.283 -3.820 -3.526 1.00 11.12 C ATOM 161 CD1 PHE A 11 1.362 -4.713 -2.999 1.00 65.22 C ATOM 162 CD2 PHE A 11 3.551 -4.280 -3.841 1.00 1.41 C ATOM 163 CE1 PHE A 11 1.700 -6.036 -2.792 1.00 5.54 C ATOM 164 CE2 PHE A 11 3.895 -5.603 -3.636 1.00 73.20 C ATOM 165 CZ PHE A 11 2.968 -6.483 -3.110 1.00 52.14 C ATOM 0 H PHE A 11 3.531 -2.770 -1.576 1.00 22.14 H new ATOM 0 HA PHE A 11 2.223 -0.447 -2.869 1.00 51.12 H new ATOM 0 HB2 PHE A 11 0.854 -2.325 -4.005 1.00 63.52 H new ATOM 0 HB3 PHE A 11 2.467 -2.002 -4.607 1.00 63.52 H new ATOM 0 HD1 PHE A 11 0.369 -4.370 -2.748 1.00 65.22 H new ATOM 0 HD2 PHE A 11 4.280 -3.597 -4.252 1.00 1.41 H new ATOM 0 HE1 PHE A 11 0.973 -6.721 -2.382 1.00 5.54 H new ATOM 0 HE2 PHE A 11 4.887 -5.949 -3.887 1.00 73.20 H new ATOM 0 HZ PHE A 11 3.234 -7.517 -2.948 1.00 52.14 H new ATOM 175 N ASP A 12 0.305 -0.552 -1.325 1.00 11.23 N ATOM 176 CA ASP A 12 -0.805 -0.558 -0.380 1.00 74.15 C ATOM 177 C ASP A 12 -2.141 -0.634 -1.110 1.00 65.51 C ATOM 178 O ASP A 12 -2.294 -0.094 -2.207 1.00 54.11 O ATOM 179 CB ASP A 12 -0.761 0.695 0.498 1.00 11.00 C ATOM 180 CG ASP A 12 -1.344 0.456 1.877 1.00 65.35 C ATOM 181 OD1 ASP A 12 -1.076 -0.617 2.457 1.00 24.55 O ATOM 182 OD2 ASP A 12 -2.066 1.344 2.377 1.00 2.24 O ATOM 0 H ASP A 12 0.445 0.336 -1.806 1.00 11.23 H new ATOM 0 HA ASP A 12 -0.706 -1.441 0.252 1.00 74.15 H new ATOM 0 HB2 ASP A 12 0.272 1.030 0.596 1.00 11.00 H new ATOM 0 HB3 ASP A 12 -1.312 1.498 0.008 1.00 11.00 H new ATOM 187 N CYS A 13 -3.107 -1.310 -0.498 1.00 1.43 N ATOM 188 CA CYS A 13 -4.431 -1.461 -1.091 1.00 55.24 C ATOM 189 C CYS A 13 -5.455 -1.868 -0.037 1.00 35.32 C ATOM 190 O CYS A 13 -5.295 -2.881 0.643 1.00 54.51 O ATOM 191 CB CYS A 13 -4.395 -2.501 -2.212 1.00 73.01 C ATOM 192 SG CYS A 13 -5.837 -2.445 -3.324 1.00 13.05 S ATOM 0 H CYS A 13 -2.998 -1.763 0.410 1.00 1.43 H new ATOM 0 HA CYS A 13 -4.727 -0.498 -1.508 1.00 55.24 H new ATOM 0 HB2 CYS A 13 -3.490 -2.354 -2.801 1.00 73.01 H new ATOM 0 HB3 CYS A 13 -4.329 -3.495 -1.769 1.00 73.01 H new ATOM 197 N LYS A 14 -6.511 -1.070 0.094 1.00 53.42 N ATOM 198 CA LYS A 14 -7.563 -1.346 1.064 1.00 30.24 C ATOM 199 C LYS A 14 -8.899 -1.582 0.365 1.00 52.13 C ATOM 200 O LYS A 14 -9.802 -0.747 0.401 1.00 63.34 O ATOM 201 CB LYS A 14 -7.692 -0.185 2.054 1.00 63.40 C ATOM 202 CG LYS A 14 -8.228 -0.601 3.412 1.00 71.44 C ATOM 203 CD LYS A 14 -7.804 0.373 4.500 1.00 4.34 C ATOM 204 CE LYS A 14 -6.428 0.030 5.049 1.00 3.42 C ATOM 205 NZ LYS A 14 -6.510 -0.909 6.202 1.00 55.52 N ATOM 0 H LYS A 14 -6.660 -0.227 -0.460 1.00 53.42 H new ATOM 0 HA LYS A 14 -7.292 -2.251 1.608 1.00 30.24 H new ATOM 0 HB2 LYS A 14 -6.715 0.280 2.185 1.00 63.40 H new ATOM 0 HB3 LYS A 14 -8.351 0.572 1.629 1.00 63.40 H new ATOM 0 HG2 LYS A 14 -9.316 -0.655 3.374 1.00 71.44 H new ATOM 0 HG3 LYS A 14 -7.868 -1.600 3.656 1.00 71.44 H new ATOM 0 HD2 LYS A 14 -7.795 1.387 4.099 1.00 4.34 H new ATOM 0 HD3 LYS A 14 -8.534 0.357 5.309 1.00 4.34 H new ATOM 0 HE2 LYS A 14 -5.823 -0.416 4.260 1.00 3.42 H new ATOM 0 HE3 LYS A 14 -5.923 0.944 5.360 1.00 3.42 H new ATOM 0 HZ1 LYS A 14 -5.552 -1.118 6.548 1.00 55.52 H new ATOM 0 HZ2 LYS A 14 -7.066 -0.474 6.965 1.00 55.52 H new ATOM 0 HZ3 LYS A 14 -6.969 -1.792 5.899 1.00 55.52 H new ATOM 219 N PRO A 15 -9.029 -2.748 -0.286 1.00 34.10 N ATOM 220 CA PRO A 15 -10.251 -3.121 -1.004 1.00 32.23 C ATOM 221 C PRO A 15 -11.414 -3.406 -0.060 1.00 12.32 C ATOM 222 O PRO A 15 -11.211 -3.774 1.097 1.00 13.13 O ATOM 223 CB PRO A 15 -9.848 -4.393 -1.753 1.00 44.03 C ATOM 224 CG PRO A 15 -8.729 -4.966 -0.954 1.00 42.05 C ATOM 225 CD PRO A 15 -7.994 -3.791 -0.370 1.00 64.35 C ATOM 0 HA PRO A 15 -10.602 -2.320 -1.654 1.00 32.23 H new ATOM 0 HB2 PRO A 15 -10.682 -5.091 -1.824 1.00 44.03 H new ATOM 0 HB3 PRO A 15 -9.532 -4.169 -2.772 1.00 44.03 H new ATOM 0 HG2 PRO A 15 -9.106 -5.621 -0.168 1.00 42.05 H new ATOM 0 HG3 PRO A 15 -8.070 -5.567 -1.580 1.00 42.05 H new ATOM 0 HD2 PRO A 15 -7.578 -4.024 0.610 1.00 64.35 H new ATOM 0 HD3 PRO A 15 -7.163 -3.482 -1.004 1.00 64.35 H new ATOM 233 N ASN A 16 -12.633 -3.234 -0.560 1.00 3.13 N ATOM 234 CA ASN A 16 -13.829 -3.473 0.239 1.00 11.44 C ATOM 235 C ASN A 16 -14.111 -4.967 0.363 1.00 13.34 C ATOM 236 O ASN A 16 -15.125 -5.461 -0.131 1.00 50.34 O ATOM 237 CB ASN A 16 -15.034 -2.765 -0.383 1.00 33.22 C ATOM 238 CG ASN A 16 -16.176 -2.595 0.601 1.00 50.41 C ATOM 239 OD1 ASN A 16 -15.958 -2.446 1.803 1.00 42.04 O ATOM 240 ND2 ASN A 16 -17.402 -2.617 0.092 1.00 13.03 N ATOM 0 H ASN A 16 -12.819 -2.930 -1.516 1.00 3.13 H new ATOM 0 HA ASN A 16 -13.655 -3.070 1.237 1.00 11.44 H new ATOM 0 HB2 ASN A 16 -14.727 -1.786 -0.751 1.00 33.22 H new ATOM 0 HB3 ASN A 16 -15.382 -3.335 -1.244 1.00 33.22 H new ATOM 0 HD21 ASN A 16 -18.210 -2.508 0.704 1.00 13.03 H new ATOM 0 HD22 ASN A 16 -17.535 -2.743 -0.911 1.00 13.03 H new TER 247 ASN A 16