USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 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+ -160:sc= 0.152 (180deg=0.0549) USER MOD Single : A 4 SER OG : rot 44:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.521 14.502 9.179 1.00 0.00 N ATOM 2 CA GLY A 1 15.696 13.153 8.581 1.00 0.00 C ATOM 3 C GLY A 1 16.153 13.177 7.117 1.00 0.00 C ATOM 4 O GLY A 1 15.328 13.134 6.200 1.00 0.00 O ATOM 0 H1 GLY A 1 15.548 14.428 10.216 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.287 15.127 8.856 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.605 14.896 8.884 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.425 12.597 9.170 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.753 12.611 8.648 1.00 0.00 H new ATOM 9 N CYS A 2 17.468 13.229 6.898 1.00 0.00 N ATOM 10 CA CYS A 2 18.061 13.259 5.537 1.00 0.00 C ATOM 11 C CYS A 2 18.268 11.845 4.903 1.00 0.00 C ATOM 12 O CYS A 2 19.374 11.296 4.845 1.00 0.00 O ATOM 13 CB CYS A 2 19.346 14.098 5.646 1.00 0.00 C ATOM 14 SG CYS A 2 18.934 15.838 5.862 1.00 0.00 S ATOM 0 H CYS A 2 18.159 13.252 7.648 1.00 0.00 H new ATOM 0 HA CYS A 2 17.371 13.720 4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.945 13.751 6.488 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.951 13.968 4.749 1.00 0.00 H new ATOM 19 N CYS A 3 17.170 11.288 4.384 1.00 0.00 N ATOM 20 CA CYS A 3 17.131 9.932 3.794 1.00 0.00 C ATOM 21 C CYS A 3 17.469 9.904 2.263 1.00 0.00 C ATOM 22 O CYS A 3 18.610 10.210 1.899 1.00 0.00 O ATOM 23 CB CYS A 3 15.817 9.315 4.334 1.00 0.00 C ATOM 24 SG CYS A 3 14.279 10.279 4.173 1.00 0.00 S ATOM 0 H CYS A 3 16.269 11.765 4.358 1.00 0.00 H new ATOM 0 HA CYS A 3 17.938 9.266 4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.666 8.361 3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.963 9.096 5.392 1.00 0.00 H new ATOM 29 N SER A 4 16.542 9.528 1.370 1.00 0.00 N ATOM 30 CA SER A 4 16.792 9.441 -0.099 1.00 0.00 C ATOM 31 C SER A 4 16.911 10.815 -0.858 1.00 0.00 C ATOM 32 O SER A 4 15.910 11.412 -1.259 1.00 0.00 O ATOM 33 CB SER A 4 15.706 8.495 -0.676 1.00 0.00 C ATOM 34 OG SER A 4 14.392 9.066 -0.623 1.00 0.00 O ATOM 0 H SER A 4 15.591 9.272 1.635 1.00 0.00 H new ATOM 0 HA SER A 4 17.790 9.036 -0.263 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.952 8.254 -1.710 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.713 7.558 -0.120 1.00 0.00 H new ATOM 0 HG SER A 4 14.429 9.999 -0.920 1.00 0.00 H new ATOM 40 N ASP A 5 18.157 11.282 -1.071 1.00 0.00 N ATOM 41 CA ASP A 5 18.509 12.634 -1.627 1.00 0.00 C ATOM 42 C ASP A 5 17.612 13.300 -2.738 1.00 0.00 C ATOM 43 O ASP A 5 17.225 14.464 -2.599 1.00 0.00 O ATOM 44 CB ASP A 5 20.001 12.497 -2.051 1.00 0.00 C ATOM 45 CG ASP A 5 20.779 13.789 -2.280 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.578 14.247 -1.470 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.511 14.354 -3.488 1.00 0.00 O ATOM 0 H ASP A 5 18.983 10.723 -0.859 1.00 0.00 H new ATOM 0 HA ASP A 5 18.309 13.363 -0.842 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.519 11.921 -1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.039 11.911 -2.970 1.00 0.00 H new ATOM 53 N ALA A 6 17.260 12.577 -3.814 1.00 0.00 N ATOM 54 CA ALA A 6 16.325 13.084 -4.860 1.00 0.00 C ATOM 55 C ALA A 6 14.844 13.442 -4.457 1.00 0.00 C ATOM 56 O ALA A 6 14.192 14.207 -5.172 1.00 0.00 O ATOM 57 CB ALA A 6 16.366 12.027 -5.977 1.00 0.00 C ATOM 0 H ALA A 6 17.605 11.634 -3.992 1.00 0.00 H new ATOM 0 HA ALA A 6 16.679 14.074 -5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.702 12.328 -6.787 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.384 11.938 -6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.042 11.065 -5.580 1.00 0.00 H new ATOM 63 N ARG A 7 14.308 12.901 -3.351 1.00 0.00 N ATOM 64 CA ARG A 7 12.971 13.288 -2.802 1.00 0.00 C ATOM 65 C ARG A 7 13.062 13.815 -1.331 1.00 0.00 C ATOM 66 O ARG A 7 12.674 14.954 -1.050 1.00 0.00 O ATOM 67 CB ARG A 7 11.958 12.119 -2.974 1.00 0.00 C ATOM 68 CG ARG A 7 11.621 11.692 -4.424 1.00 0.00 C ATOM 69 CD ARG A 7 10.912 12.782 -5.243 1.00 0.00 C ATOM 70 NE ARG A 7 10.668 12.351 -6.648 1.00 0.00 N ATOM 71 CZ ARG A 7 11.474 12.586 -7.684 1.00 0.00 C ATOM 72 NH1 ARG A 7 12.602 13.222 -7.603 1.00 0.00 N ATOM 73 NH2 ARG A 7 11.110 12.158 -8.838 1.00 0.00 N ATOM 0 H ARG A 7 14.779 12.182 -2.802 1.00 0.00 H new ATOM 0 HA ARG A 7 12.594 14.131 -3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.351 11.249 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.029 12.400 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.543 11.410 -4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.989 10.804 -4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.962 13.032 -4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.517 13.689 -5.241 1.00 0.00 H new ATOM 0 HE ARG A 7 9.810 11.831 -6.834 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.923 13.579 -6.703 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.168 13.365 -8.439 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.228 11.656 -8.941 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.702 12.320 -9.652 1.00 0.00 H new ATOM 86 N CYS A 8 13.582 12.998 -0.409 1.00 0.00 N ATOM 87 CA CYS A 8 13.954 13.404 0.969 1.00 0.00 C ATOM 88 C CYS A 8 15.250 14.289 1.056 1.00 0.00 C ATOM 89 O CYS A 8 16.055 14.363 0.121 1.00 0.00 O ATOM 90 CB CYS A 8 14.081 12.027 1.648 1.00 0.00 C ATOM 91 SG CYS A 8 14.464 12.123 3.398 1.00 0.00 S ATOM 0 H CYS A 8 13.764 12.012 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 8 13.232 14.068 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.147 11.480 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.859 11.453 1.145 1.00 0.00 H new ATOM 96 N ALA A 9 15.429 15.015 2.170 1.00 0.00 N ATOM 97 CA ALA A 9 16.498 16.044 2.294 1.00 0.00 C ATOM 98 C ALA A 9 17.982 15.533 2.370 1.00 0.00 C ATOM 99 O ALA A 9 18.276 14.339 2.482 1.00 0.00 O ATOM 100 CB ALA A 9 16.100 16.868 3.535 1.00 0.00 C ATOM 0 H ALA A 9 14.851 14.916 3.005 1.00 0.00 H new ATOM 0 HA ALA A 9 16.536 16.622 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.837 17.654 3.702 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.120 17.318 3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.061 16.216 4.408 1.00 0.00 H new ATOM 106 N TRP A 10 18.922 16.483 2.318 1.00 0.00 N ATOM 107 CA TRP A 10 20.378 16.253 2.553 1.00 0.00 C ATOM 108 C TRP A 10 21.093 17.213 3.587 1.00 0.00 C ATOM 109 O TRP A 10 22.233 16.926 3.963 1.00 0.00 O ATOM 110 CB TRP A 10 21.074 16.139 1.170 1.00 0.00 C ATOM 111 CG TRP A 10 21.078 17.376 0.257 1.00 0.00 C ATOM 112 CD1 TRP A 10 21.941 18.475 0.385 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.279 17.658 -0.837 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.723 19.435 -0.622 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.693 18.904 -1.370 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.199 16.951 -1.423 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.052 19.440 -2.509 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.588 17.494 -2.555 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.008 18.717 -3.093 1.00 0.00 C ATOM 0 H TRP A 10 18.702 17.457 2.108 1.00 0.00 H new ATOM 0 HA TRP A 10 20.481 15.312 3.093 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.110 15.848 1.341 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.600 15.323 0.624 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.684 18.573 1.163 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.213 20.318 -0.765 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.857 16.016 -1.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.362 20.389 -2.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.775 16.960 -3.025 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.518 19.107 -3.973 1.00 0.00 H new ATOM 130 N ARG A 11 20.456 18.301 4.067 1.00 0.00 N ATOM 131 CA ARG A 11 21.073 19.292 5.006 1.00 0.00 C ATOM 132 C ARG A 11 20.540 19.177 6.486 1.00 0.00 C ATOM 133 O ARG A 11 19.891 20.094 7.007 1.00 0.00 O ATOM 134 CB ARG A 11 20.815 20.708 4.401 1.00 0.00 C ATOM 135 CG ARG A 11 21.545 21.030 3.079 1.00 0.00 C ATOM 136 CD ARG A 11 21.193 22.420 2.532 1.00 0.00 C ATOM 137 NE ARG A 11 22.074 22.701 1.369 1.00 0.00 N ATOM 138 CZ ARG A 11 21.683 22.934 0.120 1.00 0.00 C ATOM 139 NH1 ARG A 11 20.456 22.942 -0.292 1.00 0.00 N ATOM 140 NH2 ARG A 11 22.592 23.160 -0.754 1.00 0.00 N ATOM 0 H ARG A 11 19.493 18.528 3.819 1.00 0.00 H new ATOM 0 HA ARG A 11 22.141 19.091 5.095 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.743 20.820 4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.103 21.454 5.142 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.621 20.969 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.290 20.276 2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.146 22.456 2.232 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.330 23.178 3.304 1.00 0.00 H new ATOM 0 HE ARG A 11 23.078 22.717 1.547 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.697 22.759 0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.249 23.131 -1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.575 23.157 -0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.333 23.343 -1.723 1.00 0.00 H new ATOM 153 N CYS A 12 20.851 18.077 7.198 1.00 0.00 N ATOM 154 CA CYS A 12 20.402 17.862 8.606 1.00 0.00 C ATOM 155 C CYS A 12 21.515 18.182 9.653 1.00 0.00 C ATOM 156 O CYS A 12 22.375 17.371 9.998 1.00 0.00 O ATOM 157 CB CYS A 12 19.891 16.413 8.734 1.00 0.00 C ATOM 158 SG CYS A 12 18.403 16.165 7.755 1.00 0.00 S ATOM 0 H CYS A 12 21.415 17.313 6.826 1.00 0.00 H new ATOM 0 HA CYS A 12 19.596 18.560 8.830 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.666 15.720 8.406 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.684 16.188 9.780 1.00 0.00 H new