USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -5.791 2.203 -3.714 1.00 64.32 N ATOM 9 CA CYS A 2 -4.542 1.455 -3.656 1.00 41.51 C ATOM 10 C CYS A 2 -3.374 2.305 -4.150 1.00 21.23 C ATOM 11 O CYS A 2 -3.385 2.796 -5.278 1.00 63.32 O ATOM 12 CB CYS A 2 -4.648 0.179 -4.495 1.00 52.42 C ATOM 13 SG CYS A 2 -6.192 -0.753 -4.239 1.00 32.02 S ATOM 0 HA CYS A 2 -4.358 1.185 -2.616 1.00 41.51 H new ATOM 0 HB2 CYS A 2 -4.566 0.442 -5.549 1.00 52.42 H new ATOM 0 HB3 CYS A 2 -3.803 -0.468 -4.261 1.00 52.42 H new ATOM 0 HG CYS A 2 -6.189 -1.812 -4.992 1.00 32.02 H new ATOM 18 N TRP A 3 -2.371 2.474 -3.296 1.00 21.22 N ATOM 19 CA TRP A 3 -1.196 3.264 -3.646 1.00 74.00 C ATOM 20 C TRP A 3 0.051 2.716 -2.962 1.00 61.14 C ATOM 21 O TRP A 3 -0.015 2.098 -1.899 1.00 44.21 O ATOM 22 CB TRP A 3 -1.406 4.728 -3.253 1.00 10.22 C ATOM 23 CG TRP A 3 -1.407 4.951 -1.772 1.00 75.35 C ATOM 24 CD1 TRP A 3 -0.375 5.429 -1.014 1.00 35.23 C ATOM 25 CD2 TRP A 3 -2.490 4.704 -0.868 1.00 42.42 C ATOM 26 NE1 TRP A 3 -0.753 5.495 0.306 1.00 2.44 N ATOM 27 CE2 TRP A 3 -2.046 5.056 0.422 1.00 44.43 C ATOM 28 CE3 TRP A 3 -3.792 4.222 -1.022 1.00 5.13 C ATOM 29 CZ2 TRP A 3 -2.857 4.937 1.546 1.00 75.34 C ATOM 30 CZ3 TRP A 3 -4.597 4.105 0.095 1.00 42.11 C ATOM 31 CH2 TRP A 3 -4.127 4.463 1.365 1.00 34.32 C ATOM 0 H TRP A 3 -2.348 2.075 -2.357 1.00 21.22 H new ATOM 0 HA TRP A 3 -1.054 3.201 -4.725 1.00 74.00 H new ATOM 0 HB2 TRP A 3 -0.620 5.334 -3.704 1.00 10.22 H new ATOM 0 HB3 TRP A 3 -2.353 5.075 -3.666 1.00 10.22 H new ATOM 0 HD1 TRP A 3 0.595 5.713 -1.396 1.00 35.23 H new ATOM 0 HE1 TRP A 3 -0.166 5.818 1.075 1.00 2.44 H new ATOM 0 HE3 TRP A 3 -4.163 3.945 -1.998 1.00 5.13 H new ATOM 0 HZ2 TRP A 3 -2.496 5.209 2.527 1.00 75.34 H new ATOM 0 HZ3 TRP A 3 -5.605 3.732 -0.013 1.00 42.11 H new ATOM 0 HH2 TRP A 3 -4.781 4.363 2.219 1.00 34.32 H new ATOM 42 N PRO A 4 1.217 2.947 -3.583 1.00 45.45 N ATOM 43 CA PRO A 4 2.503 2.484 -3.052 1.00 35.31 C ATOM 44 C PRO A 4 2.914 3.238 -1.791 1.00 14.35 C ATOM 45 O PRO A 4 2.427 4.337 -1.526 1.00 24.50 O ATOM 46 CB PRO A 4 3.484 2.774 -4.190 1.00 21.41 C ATOM 47 CG PRO A 4 2.856 3.888 -4.956 1.00 55.54 C ATOM 48 CD PRO A 4 1.371 3.678 -4.852 1.00 5.21 C ATOM 0 HA PRO A 4 2.468 1.435 -2.759 1.00 35.31 H new ATOM 0 HB2 PRO A 4 4.463 3.060 -3.806 1.00 21.41 H new ATOM 0 HB3 PRO A 4 3.633 1.896 -4.818 1.00 21.41 H new ATOM 0 HG2 PRO A 4 3.143 4.855 -4.544 1.00 55.54 H new ATOM 0 HG3 PRO A 4 3.180 3.877 -5.997 1.00 55.54 H new ATOM 0 HD2 PRO A 4 0.831 4.625 -4.838 1.00 5.21 H new ATOM 0 HD3 PRO A 4 0.986 3.104 -5.695 1.00 5.21 H new ATOM 56 N VAL A 5 3.812 2.639 -1.015 1.00 60.11 N ATOM 57 CA VAL A 5 4.289 3.254 0.218 1.00 63.20 C ATOM 58 C VAL A 5 5.787 3.039 0.396 1.00 44.11 C ATOM 59 O VAL A 5 6.354 2.039 -0.049 1.00 34.42 O ATOM 60 CB VAL A 5 3.551 2.692 1.447 1.00 12.32 C ATOM 61 CG1 VAL A 5 2.138 3.250 1.525 1.00 11.13 C ATOM 62 CG2 VAL A 5 3.532 1.171 1.407 1.00 74.23 C ATOM 0 H VAL A 5 4.224 1.728 -1.219 1.00 60.11 H new ATOM 0 HA VAL A 5 4.086 4.322 0.138 1.00 63.20 H new ATOM 0 HB VAL A 5 4.087 3.003 2.344 1.00 12.32 H new ATOM 0 HG11 VAL A 5 1.633 2.841 2.400 1.00 11.13 H new ATOM 0 HG12 VAL A 5 2.180 4.336 1.605 1.00 11.13 H new ATOM 0 HG13 VAL A 5 1.587 2.973 0.626 1.00 11.13 H new ATOM 0 HG21 VAL A 5 3.007 0.791 2.283 1.00 74.23 H new ATOM 0 HG22 VAL A 5 3.021 0.837 0.504 1.00 74.23 H new ATOM 0 HG23 VAL A 5 4.555 0.794 1.405 1.00 74.23 H new ATOM 72 N PRO A 6 6.448 3.998 1.060 1.00 21.13 N ATOM 73 CA PRO A 6 7.891 3.936 1.313 1.00 42.22 C ATOM 74 C PRO A 6 8.257 2.850 2.318 1.00 34.10 C ATOM 75 O PRO A 6 8.981 3.102 3.282 1.00 52.13 O ATOM 76 CB PRO A 6 8.212 5.321 1.880 1.00 20.23 C ATOM 77 CG PRO A 6 6.930 5.792 2.476 1.00 60.44 C ATOM 78 CD PRO A 6 5.838 5.217 1.617 1.00 43.13 C ATOM 0 HA PRO A 6 8.453 3.689 0.412 1.00 42.22 H new ATOM 0 HB2 PRO A 6 9.002 5.269 2.630 1.00 20.23 H new ATOM 0 HB3 PRO A 6 8.558 5.998 1.099 1.00 20.23 H new ATOM 0 HG2 PRO A 6 6.833 5.455 3.508 1.00 60.44 H new ATOM 0 HG3 PRO A 6 6.883 6.881 2.490 1.00 60.44 H new ATOM 0 HD2 PRO A 6 4.946 4.989 2.200 1.00 43.13 H new ATOM 0 HD3 PRO A 6 5.537 5.911 0.832 1.00 43.13 H new ATOM 86 N TYR A 7 7.753 1.643 2.089 1.00 23.31 N ATOM 87 CA TYR A 7 8.026 0.519 2.977 1.00 73.21 C ATOM 88 C TYR A 7 7.193 -0.697 2.586 1.00 3.45 C ATOM 89 O TYR A 7 6.095 -0.583 2.040 1.00 34.01 O ATOM 90 CB TYR A 7 7.734 0.906 4.428 1.00 61.25 C ATOM 91 CG TYR A 7 6.462 1.705 4.598 1.00 2.14 C ATOM 92 CD1 TYR A 7 5.217 1.096 4.493 1.00 71.22 C ATOM 93 CD2 TYR A 7 6.503 3.068 4.861 1.00 10.40 C ATOM 94 CE1 TYR A 7 4.051 1.822 4.647 1.00 62.10 C ATOM 95 CE2 TYR A 7 5.343 3.802 5.018 1.00 11.52 C ATOM 96 CZ TYR A 7 4.120 3.173 4.910 1.00 73.41 C ATOM 97 OH TYR A 7 2.962 3.901 5.064 1.00 74.32 O ATOM 0 H TYR A 7 7.153 1.417 1.296 1.00 23.31 H new ATOM 0 HA TYR A 7 9.081 0.261 2.882 1.00 73.21 H new ATOM 0 HB2 TYR A 7 7.667 -0.000 5.030 1.00 61.25 H new ATOM 0 HB3 TYR A 7 8.572 1.486 4.816 1.00 61.25 H new ATOM 0 HD1 TYR A 7 5.160 0.037 4.288 1.00 71.22 H new ATOM 0 HD2 TYR A 7 7.459 3.563 4.944 1.00 10.40 H new ATOM 0 HE1 TYR A 7 3.092 1.333 4.562 1.00 62.10 H new ATOM 0 HE2 TYR A 7 5.393 4.861 5.224 1.00 11.52 H new ATOM 0 HH TYR A 7 3.186 4.838 5.246 1.00 74.32 H new ATOM 107 N PRO A 8 7.727 -1.895 2.873 1.00 22.53 N ATOM 108 CA PRO A 8 7.050 -3.158 2.561 1.00 12.21 C ATOM 109 C PRO A 8 5.822 -3.388 3.434 1.00 34.53 C ATOM 110 O PRO A 8 5.861 -3.241 4.656 1.00 64.04 O ATOM 111 CB PRO A 8 8.119 -4.214 2.855 1.00 21.13 C ATOM 112 CG PRO A 8 9.020 -3.574 3.854 1.00 22.13 C ATOM 113 CD PRO A 8 9.030 -2.107 3.522 1.00 2.33 C ATOM 0 HA PRO A 8 6.679 -3.180 1.536 1.00 12.21 H new ATOM 0 HB2 PRO A 8 7.675 -5.127 3.251 1.00 21.13 H new ATOM 0 HB3 PRO A 8 8.662 -4.489 1.951 1.00 21.13 H new ATOM 0 HG2 PRO A 8 8.660 -3.742 4.869 1.00 22.13 H new ATOM 0 HG3 PRO A 8 10.025 -3.994 3.799 1.00 22.13 H new ATOM 0 HD2 PRO A 8 9.138 -1.493 4.416 1.00 2.33 H new ATOM 0 HD3 PRO A 8 9.856 -1.851 2.858 1.00 2.33 H new ATOM 121 N PRO A 9 4.701 -3.757 2.796 1.00 23.42 N ATOM 122 CA PRO A 9 4.641 -3.934 1.341 1.00 72.30 C ATOM 123 C PRO A 9 4.749 -2.611 0.591 1.00 50.12 C ATOM 124 O PRO A 9 4.084 -1.634 0.935 1.00 11.32 O ATOM 125 CB PRO A 9 3.264 -4.564 1.118 1.00 22.23 C ATOM 126 CG PRO A 9 2.451 -4.124 2.286 1.00 71.43 C ATOM 127 CD PRO A 9 3.407 -4.029 3.443 1.00 0.53 C ATOM 0 HA PRO A 9 5.468 -4.539 0.969 1.00 72.30 H new ATOM 0 HB2 PRO A 9 2.823 -4.228 0.180 1.00 22.23 H new ATOM 0 HB3 PRO A 9 3.330 -5.651 1.068 1.00 22.23 H new ATOM 0 HG2 PRO A 9 1.977 -3.162 2.091 1.00 71.43 H new ATOM 0 HG3 PRO A 9 1.653 -4.836 2.497 1.00 71.43 H new ATOM 0 HD2 PRO A 9 3.127 -3.232 4.131 1.00 0.53 H new ATOM 0 HD3 PRO A 9 3.433 -4.954 4.020 1.00 0.53 H new ATOM 135 N PHE A 10 5.592 -2.586 -0.436 1.00 53.21 N ATOM 136 CA PHE A 10 5.789 -1.381 -1.235 1.00 10.13 C ATOM 137 C PHE A 10 4.479 -0.938 -1.881 1.00 11.42 C ATOM 138 O PHE A 10 4.336 0.212 -2.296 1.00 45.50 O ATOM 139 CB PHE A 10 6.846 -1.627 -2.313 1.00 64.32 C ATOM 140 CG PHE A 10 8.232 -1.808 -1.764 1.00 22.54 C ATOM 141 CD1 PHE A 10 8.861 -0.780 -1.082 1.00 15.22 C ATOM 142 CD2 PHE A 10 8.905 -3.008 -1.930 1.00 42.14 C ATOM 143 CE1 PHE A 10 10.136 -0.945 -0.575 1.00 44.22 C ATOM 144 CE2 PHE A 10 10.181 -3.178 -1.427 1.00 14.23 C ATOM 145 CZ PHE A 10 10.797 -2.145 -0.748 1.00 33.14 C ATOM 0 H PHE A 10 6.150 -3.386 -0.735 1.00 53.21 H new ATOM 0 HA PHE A 10 6.134 -0.587 -0.573 1.00 10.13 H new ATOM 0 HB2 PHE A 10 6.571 -2.514 -2.884 1.00 64.32 H new ATOM 0 HB3 PHE A 10 6.846 -0.788 -3.008 1.00 64.32 H new ATOM 0 HD1 PHE A 10 8.349 0.161 -0.945 1.00 15.22 H new ATOM 0 HD2 PHE A 10 8.427 -3.820 -2.458 1.00 42.14 H new ATOM 0 HE1 PHE A 10 10.615 -0.136 -0.044 1.00 44.22 H new ATOM 0 HE2 PHE A 10 10.696 -4.117 -1.565 1.00 14.23 H new ATOM 0 HZ PHE A 10 11.794 -2.276 -0.353 1.00 33.14 H new ATOM 155 N PHE A 11 3.526 -1.860 -1.962 1.00 21.54 N ATOM 156 CA PHE A 11 2.227 -1.567 -2.559 1.00 64.24 C ATOM 157 C PHE A 11 1.113 -1.688 -1.524 1.00 73.34 C ATOM 158 O PHE A 11 0.936 -2.737 -0.905 1.00 52.45 O ATOM 159 CB PHE A 11 1.955 -2.513 -3.731 1.00 74.24 C ATOM 160 CG PHE A 11 2.376 -3.930 -3.468 1.00 42.25 C ATOM 161 CD1 PHE A 11 3.657 -4.355 -3.783 1.00 43.01 C ATOM 162 CD2 PHE A 11 1.493 -4.836 -2.903 1.00 63.31 C ATOM 163 CE1 PHE A 11 4.047 -5.659 -3.543 1.00 11.12 C ATOM 164 CE2 PHE A 11 1.878 -6.141 -2.660 1.00 42.31 C ATOM 165 CZ PHE A 11 3.157 -6.552 -2.980 1.00 3.11 C ATOM 0 H PHE A 11 3.628 -2.816 -1.622 1.00 21.54 H new ATOM 0 HA PHE A 11 2.247 -0.541 -2.927 1.00 64.24 H new ATOM 0 HB2 PHE A 11 0.890 -2.496 -3.962 1.00 74.24 H new ATOM 0 HB3 PHE A 11 2.478 -2.145 -4.614 1.00 74.24 H new ATOM 0 HD1 PHE A 11 4.358 -3.660 -4.221 1.00 43.01 H new ATOM 0 HD2 PHE A 11 0.492 -4.519 -2.650 1.00 63.31 H new ATOM 0 HE1 PHE A 11 5.047 -5.979 -3.796 1.00 11.12 H new ATOM 0 HE2 PHE A 11 1.180 -6.838 -2.221 1.00 42.31 H new ATOM 0 HZ PHE A 11 3.461 -7.571 -2.790 1.00 3.11 H new ATOM 175 N ASP A 12 0.364 -0.605 -1.341 1.00 25.44 N ATOM 176 CA ASP A 12 -0.735 -0.589 -0.382 1.00 44.24 C ATOM 177 C ASP A 12 -2.082 -0.605 -1.098 1.00 44.02 C ATOM 178 O ASP A 12 -2.235 -0.016 -2.168 1.00 74.30 O ATOM 179 CB ASP A 12 -0.636 0.645 0.517 1.00 4.45 C ATOM 180 CG ASP A 12 -1.209 0.400 1.900 1.00 64.54 C ATOM 181 OD1 ASP A 12 -2.028 -0.530 2.046 1.00 3.42 O ATOM 182 OD2 ASP A 12 -0.838 1.140 2.834 1.00 61.44 O ATOM 0 H ASP A 12 0.498 0.272 -1.844 1.00 25.44 H new ATOM 0 HA ASP A 12 -0.661 -1.485 0.234 1.00 44.24 H new ATOM 0 HB2 ASP A 12 0.409 0.943 0.607 1.00 4.45 H new ATOM 0 HB3 ASP A 12 -1.165 1.475 0.049 1.00 4.45 H new