USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ 134:sc= 0.0746 (180deg=-0.341) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.585 3.698 1.617 1.00 0.00 N ATOM 2 CA ALA A 1 5.130 2.351 1.280 1.00 0.00 C ATOM 3 C ALA A 1 4.133 1.575 0.415 1.00 0.00 C ATOM 4 O ALA A 1 3.043 2.029 0.152 1.00 0.00 O ATOM 5 CB ALA A 1 5.326 1.653 2.626 1.00 0.00 C ATOM 0 H1 ALA A 1 4.726 3.886 2.630 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.080 4.422 1.059 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.569 3.726 1.398 1.00 0.00 H new ATOM 0 HA ALA A 1 6.059 2.414 0.714 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.726 0.652 2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.024 2.227 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.368 1.581 3.141 1.00 0.00 H new ATOM 13 N CYS A 2 4.505 0.406 -0.019 1.00 0.00 N ATOM 14 CA CYS A 2 3.603 -0.427 -0.857 1.00 0.00 C ATOM 15 C CYS A 2 3.772 -1.878 -0.429 1.00 0.00 C ATOM 16 O CYS A 2 4.550 -2.615 -1.002 1.00 0.00 O ATOM 17 CB CYS A 2 4.086 -0.222 -2.293 1.00 0.00 C ATOM 18 SG CYS A 2 3.249 1.214 -3.011 1.00 0.00 S ATOM 0 H CYS A 2 5.413 -0.015 0.176 1.00 0.00 H new ATOM 0 HA CYS A 2 2.550 -0.163 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.166 -0.072 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.880 -1.112 -2.888 1.00 0.00 H new ATOM 23 N ASP A 3 3.080 -2.287 0.595 1.00 0.00 N ATOM 24 CA ASP A 3 3.245 -3.694 1.072 1.00 0.00 C ATOM 25 C ASP A 3 1.934 -4.454 1.034 1.00 0.00 C ATOM 26 O ASP A 3 1.807 -5.454 0.357 1.00 0.00 O ATOM 27 CB ASP A 3 3.754 -3.571 2.505 1.00 0.00 C ATOM 28 CG ASP A 3 5.252 -3.274 2.482 1.00 0.00 C ATOM 29 OD1 ASP A 3 5.663 -2.457 1.675 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.966 -3.873 3.271 1.00 0.00 O ATOM 0 H ASP A 3 2.414 -1.719 1.119 1.00 0.00 H new ATOM 0 HA ASP A 3 3.932 -4.251 0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.221 -2.775 3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.562 -4.494 3.052 1.00 0.00 H new ATOM 35 N CYS A 4 0.970 -3.991 1.759 1.00 0.00 N ATOM 36 CA CYS A 4 -0.352 -4.681 1.772 1.00 0.00 C ATOM 37 C CYS A 4 -0.873 -4.775 0.330 1.00 0.00 C ATOM 38 O CYS A 4 -0.360 -5.535 -0.467 1.00 0.00 O ATOM 39 CB CYS A 4 -1.265 -3.810 2.648 1.00 0.00 C ATOM 40 SG CYS A 4 -0.531 -3.594 4.290 1.00 0.00 S ATOM 0 H CYS A 4 1.032 -3.161 2.349 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.303 -5.696 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.414 -2.838 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.247 -4.275 2.738 1.00 0.00 H new ATOM 45 N ARG A 5 -1.861 -4.004 -0.031 1.00 0.00 N ATOM 46 CA ARG A 5 -2.356 -4.066 -1.431 1.00 0.00 C ATOM 47 C ARG A 5 -2.974 -2.731 -1.810 1.00 0.00 C ATOM 48 O ARG A 5 -2.402 -1.943 -2.537 1.00 0.00 O ATOM 49 CB ARG A 5 -3.403 -5.184 -1.441 1.00 0.00 C ATOM 50 CG ARG A 5 -2.769 -6.477 -1.957 1.00 0.00 C ATOM 51 CD ARG A 5 -3.814 -7.293 -2.725 1.00 0.00 C ATOM 52 NE ARG A 5 -3.146 -8.591 -3.030 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.713 -8.845 -4.237 1.00 0.00 C ATOM 54 NH1 ARG A 5 -1.670 -8.214 -4.705 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.321 -9.733 -4.976 1.00 0.00 N ATOM 0 H ARG A 5 -2.342 -3.341 0.577 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.562 -4.266 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.797 -5.336 -0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.245 -4.902 -2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.925 -6.246 -2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.379 -7.060 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.713 -7.443 -2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.119 -6.783 -3.638 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.026 -9.285 -2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.192 -7.522 -4.129 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.334 -8.413 -5.647 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.134 -10.229 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.983 -9.931 -5.918 1.00 0.00 H new ATOM 69 N GLY A 6 -4.133 -2.481 -1.296 1.00 0.00 N ATOM 70 CA GLY A 6 -4.832 -1.195 -1.571 1.00 0.00 C ATOM 71 C GLY A 6 -5.036 -0.463 -0.243 1.00 0.00 C ATOM 72 O GLY A 6 -5.902 0.381 -0.118 1.00 0.00 O ATOM 0 H GLY A 6 -4.641 -3.121 -0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.245 -0.583 -2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.792 -1.381 -2.053 1.00 0.00 H new ATOM 76 N ASP A 7 -4.237 -0.777 0.752 1.00 0.00 N ATOM 77 CA ASP A 7 -4.384 -0.098 2.073 1.00 0.00 C ATOM 78 C ASP A 7 -3.047 0.502 2.497 1.00 0.00 C ATOM 79 O ASP A 7 -2.978 1.617 2.980 1.00 0.00 O ATOM 80 CB ASP A 7 -4.823 -1.196 3.046 1.00 0.00 C ATOM 81 CG ASP A 7 -6.318 -1.471 2.871 1.00 0.00 C ATOM 82 OD1 ASP A 7 -7.106 -0.711 3.406 1.00 0.00 O ATOM 83 OD2 ASP A 7 -6.647 -2.437 2.202 1.00 0.00 O ATOM 0 H ASP A 7 -3.493 -1.473 0.703 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.106 0.718 2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.252 -2.106 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.617 -0.890 4.072 1.00 0.00 H new ATOM 88 N CYS A 8 -1.985 -0.217 2.290 1.00 0.00 N ATOM 89 CA CYS A 8 -0.648 0.322 2.644 1.00 0.00 C ATOM 90 C CYS A 8 -0.035 0.951 1.393 1.00 0.00 C ATOM 91 O CYS A 8 1.165 1.061 1.260 1.00 0.00 O ATOM 92 CB CYS A 8 0.169 -0.884 3.099 1.00 0.00 C ATOM 93 SG CYS A 8 -0.573 -1.594 4.594 1.00 0.00 S ATOM 0 H CYS A 8 -1.985 -1.156 1.891 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.685 1.084 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.203 -1.632 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.198 -0.584 3.299 1.00 0.00 H new ATOM 98 N PHE A 9 -0.875 1.332 0.464 1.00 0.00 N ATOM 99 CA PHE A 9 -0.409 1.931 -0.818 1.00 0.00 C ATOM 100 C PHE A 9 0.698 2.965 -0.585 1.00 0.00 C ATOM 101 O PHE A 9 1.002 3.324 0.536 1.00 0.00 O ATOM 102 CB PHE A 9 -1.651 2.589 -1.436 1.00 0.00 C ATOM 103 CG PHE A 9 -2.306 3.534 -0.448 1.00 0.00 C ATOM 104 CD1 PHE A 9 -1.711 4.765 -0.150 1.00 0.00 C ATOM 105 CD2 PHE A 9 -3.524 3.184 0.151 1.00 0.00 C ATOM 106 CE1 PHE A 9 -2.328 5.642 0.752 1.00 0.00 C ATOM 107 CE2 PHE A 9 -4.142 4.063 1.050 1.00 0.00 C ATOM 108 CZ PHE A 9 -3.544 5.292 1.349 1.00 0.00 C ATOM 0 H PHE A 9 -1.888 1.250 0.546 1.00 0.00 H new ATOM 0 HA PHE A 9 0.021 1.175 -1.475 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.369 3.135 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.363 1.821 -1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.776 5.039 -0.615 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.986 2.236 -0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.865 6.589 0.987 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.080 3.792 1.512 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.021 5.971 2.041 1.00 0.00 H new ATOM 118 N CYS A 10 1.306 3.438 -1.640 1.00 0.00 N ATOM 119 CA CYS A 10 2.403 4.439 -1.487 1.00 0.00 C ATOM 120 C CYS A 10 1.835 5.852 -1.509 1.00 0.00 C ATOM 121 O CYS A 10 2.418 6.780 -0.985 1.00 0.00 O ATOM 122 CB CYS A 10 3.314 4.221 -2.697 1.00 0.00 C ATOM 123 SG CYS A 10 4.376 2.783 -2.423 1.00 0.00 S ATOM 0 H CYS A 10 1.091 3.175 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 10 2.936 4.320 -0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.712 4.073 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.925 5.107 -2.866 1.00 0.00 H new ATOM 128 N GLY A 11 0.698 6.010 -2.105 1.00 0.00 N ATOM 129 CA GLY A 11 0.062 7.355 -2.172 1.00 0.00 C ATOM 130 C GLY A 11 -0.789 7.453 -3.438 1.00 0.00 C ATOM 131 O GLY A 11 -1.761 8.190 -3.419 1.00 0.00 O ATOM 132 OXT GLY A 11 -0.456 6.787 -4.405 1.00 0.00 O ATOM 0 H GLY A 11 0.171 5.261 -2.555 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.558 7.521 -1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.827 8.131 -2.174 1.00 0.00 H new TER 136 GLY A 11