USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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+ -114:sc= -0.361 (180deg=-0.485) USER MOD Single : A 9 HIS : no HE2:sc= 0.562 K(o=0.56,f=-3.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.615 4.186 5.890 1.00 0.00 N ATOM 2 CA VAL A 1 5.713 3.150 6.357 1.00 0.00 C ATOM 3 C VAL A 1 5.000 2.545 5.147 1.00 0.00 C ATOM 4 O VAL A 1 5.082 3.092 4.047 1.00 0.00 O ATOM 5 CB VAL A 1 4.722 3.717 7.393 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.466 4.183 8.651 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.886 4.876 6.831 1.00 0.00 C ATOM 0 H1 VAL A 1 7.598 3.898 6.072 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.480 4.330 4.869 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.415 5.073 6.394 1.00 0.00 H new ATOM 0 HA VAL A 1 6.272 2.363 6.863 1.00 0.00 H new ATOM 0 HB VAL A 1 4.038 2.907 7.648 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.750 4.580 9.371 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.996 3.340 9.094 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.181 4.961 8.384 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.204 5.239 7.600 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.548 5.685 6.521 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.312 4.528 5.972 1.00 0.00 H new ATOM 17 N CYS A 2 4.319 1.412 5.341 1.00 0.00 N ATOM 18 CA CYS A 2 3.513 0.799 4.292 1.00 0.00 C ATOM 19 C CYS A 2 2.188 1.549 4.150 1.00 0.00 C ATOM 20 O CYS A 2 1.840 2.342 5.024 1.00 0.00 O ATOM 21 CB CYS A 2 3.271 -0.675 4.618 1.00 0.00 C ATOM 22 SG CYS A 2 2.762 -1.615 3.176 1.00 0.00 S ATOM 0 H CYS A 2 4.313 0.901 6.224 1.00 0.00 H new ATOM 0 HA CYS A 2 4.046 0.859 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.183 -1.109 5.029 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.505 -0.754 5.389 1.00 0.00 H new ATOM 26 N CYS A 3 1.436 1.312 3.070 1.00 0.00 N ATOM 27 CA CYS A 3 0.183 2.006 2.833 1.00 0.00 C ATOM 28 C CYS A 3 -0.918 1.107 3.389 1.00 0.00 C ATOM 29 O CYS A 3 -0.896 -0.087 3.081 1.00 0.00 O ATOM 30 CB CYS A 3 -0.033 2.310 1.343 1.00 0.00 C ATOM 31 SG CYS A 3 1.415 2.319 0.256 1.00 0.00 S ATOM 0 H CYS A 3 1.683 0.638 2.346 1.00 0.00 H new ATOM 0 HA CYS A 3 0.182 2.977 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.739 1.577 0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.512 3.286 1.268 1.00 0.00 H new ATOM 35 N PRO A 4 -1.828 1.636 4.224 1.00 0.00 N ATOM 36 CA PRO A 4 -2.811 0.842 4.946 1.00 0.00 C ATOM 37 C PRO A 4 -3.796 0.190 3.980 1.00 0.00 C ATOM 38 O PRO A 4 -4.011 0.724 2.895 1.00 0.00 O ATOM 39 CB PRO A 4 -3.532 1.825 5.875 1.00 0.00 C ATOM 40 CG PRO A 4 -3.372 3.169 5.169 1.00 0.00 C ATOM 41 CD PRO A 4 -1.992 3.049 4.526 1.00 0.00 C ATOM 0 HA PRO A 4 -2.341 0.032 5.504 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.582 1.561 6.001 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.085 1.839 6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.152 3.331 4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.421 4.003 5.870 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.926 3.654 3.622 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.212 3.399 5.202 1.00 0.00 H new ATOM 46 N PHE A 5 -4.452 -0.906 4.385 1.00 0.00 N ATOM 47 CA PHE A 5 -5.548 -1.506 3.617 1.00 0.00 C ATOM 48 C PHE A 5 -6.513 -0.436 3.100 1.00 0.00 C ATOM 49 O PHE A 5 -6.853 -0.416 1.918 1.00 0.00 O ATOM 50 CB PHE A 5 -6.309 -2.550 4.451 1.00 0.00 C ATOM 51 CG PHE A 5 -5.582 -3.868 4.634 1.00 0.00 C ATOM 52 CD1 PHE A 5 -5.475 -4.766 3.555 1.00 0.00 C ATOM 53 CD2 PHE A 5 -4.971 -4.182 5.862 1.00 0.00 C ATOM 54 CE1 PHE A 5 -4.716 -5.942 3.687 1.00 0.00 C ATOM 55 CE2 PHE A 5 -4.184 -5.340 5.983 1.00 0.00 C ATOM 56 CZ PHE A 5 -4.057 -6.223 4.897 1.00 0.00 C ATOM 0 H PHE A 5 -4.238 -1.399 5.252 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.103 -2.011 2.760 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.519 -2.127 5.433 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.270 -2.744 3.975 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.977 -4.551 2.623 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.107 -3.532 6.713 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.639 -6.630 2.858 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.676 -5.552 6.912 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.455 -7.115 4.992 1.00 0.00 H new ATOM 65 N GLY A 6 -6.927 0.483 3.975 1.00 0.00 N ATOM 66 CA GLY A 6 -7.714 1.643 3.585 1.00 0.00 C ATOM 67 C GLY A 6 -6.834 2.695 2.907 1.00 0.00 C ATOM 68 O GLY A 6 -6.683 3.797 3.429 1.00 0.00 O ATOM 0 H GLY A 6 -6.723 0.439 4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.510 1.336 2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.193 2.075 4.464 1.00 0.00 H new ATOM 72 N GLY A 7 -6.250 2.364 1.752 1.00 0.00 N ATOM 73 CA GLY A 7 -5.368 3.268 1.028 1.00 0.00 C ATOM 74 C GLY A 7 -4.647 2.573 -0.125 1.00 0.00 C ATOM 75 O GLY A 7 -4.564 3.121 -1.222 1.00 0.00 O ATOM 0 H GLY A 7 -6.379 1.460 1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.948 4.105 0.639 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.632 3.683 1.717 1.00 0.00 H new ATOM 79 N CYS A 8 -4.104 1.379 0.128 1.00 0.00 N ATOM 80 CA CYS A 8 -3.301 0.621 -0.821 1.00 0.00 C ATOM 81 C CYS A 8 -3.985 0.516 -2.187 1.00 0.00 C ATOM 82 O CYS A 8 -5.158 0.156 -2.279 1.00 0.00 O ATOM 83 CB CYS A 8 -2.995 -0.778 -0.273 1.00 0.00 C ATOM 84 SG CYS A 8 -2.409 -1.892 -1.570 1.00 0.00 S ATOM 0 H CYS A 8 -4.217 0.905 1.024 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.364 1.161 -0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.242 -0.705 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.893 -1.193 0.185 1.00 0.00 H new ATOM 88 N HIS A 9 -3.243 0.846 -3.247 1.00 0.00 N ATOM 89 CA HIS A 9 -3.572 0.596 -4.640 1.00 0.00 C ATOM 90 C HIS A 9 -2.329 -0.076 -5.237 1.00 0.00 C ATOM 91 O HIS A 9 -1.362 -0.310 -4.513 1.00 0.00 O ATOM 92 CB HIS A 9 -3.884 1.926 -5.345 1.00 0.00 C ATOM 93 CG HIS A 9 -5.220 2.548 -5.009 1.00 0.00 C ATOM 94 ND1 HIS A 9 -6.051 2.219 -3.960 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.839 3.540 -5.721 1.00 0.00 C ATOM 96 CE1 HIS A 9 -7.137 3.004 -4.038 1.00 0.00 C ATOM 97 NE2 HIS A 9 -7.057 3.825 -5.098 1.00 0.00 N ATOM 0 H HIS A 9 -2.347 1.322 -3.143 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.452 -0.036 -4.757 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.099 2.640 -5.097 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.840 1.764 -6.422 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -5.873 1.507 -3.252 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.453 4.019 -6.609 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.963 2.979 -3.343 1.00 0.00 H new ATOM 104 N GLU A 10 -2.330 -0.348 -6.543 1.00 0.00 N ATOM 105 CA GLU A 10 -1.233 -0.996 -7.258 1.00 0.00 C ATOM 106 C GLU A 10 0.143 -0.386 -6.969 1.00 0.00 C ATOM 107 O GLU A 10 1.139 -1.102 -6.895 1.00 0.00 O ATOM 108 CB GLU A 10 -1.547 -0.980 -8.760 1.00 0.00 C ATOM 109 CG GLU A 10 -1.809 0.429 -9.318 1.00 0.00 C ATOM 110 CD GLU A 10 -2.229 0.354 -10.778 1.00 0.00 C ATOM 111 OE1 GLU A 10 -3.414 0.027 -11.000 1.00 0.00 O ATOM 112 OE2 GLU A 10 -1.356 0.608 -11.634 1.00 0.00 O ATOM 0 H GLU A 10 -3.117 -0.116 -7.148 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.164 -2.022 -6.896 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.714 -1.427 -9.302 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.421 -1.604 -8.947 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.588 0.919 -8.734 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.910 1.037 -9.223 1.00 0.00 H new ATOM 117 N LEU A 11 0.201 0.936 -6.804 1.00 0.00 N ATOM 118 CA LEU A 11 1.444 1.663 -6.570 1.00 0.00 C ATOM 119 C LEU A 11 2.119 1.200 -5.270 1.00 0.00 C ATOM 120 O LEU A 11 3.335 1.297 -5.116 1.00 0.00 O ATOM 121 CB LEU A 11 1.142 3.174 -6.542 1.00 0.00 C ATOM 122 CG LEU A 11 2.183 4.035 -7.278 1.00 0.00 C ATOM 123 CD1 LEU A 11 1.738 5.502 -7.235 1.00 0.00 C ATOM 124 CD2 LEU A 11 3.590 3.924 -6.680 1.00 0.00 C ATOM 0 H LEU A 11 -0.623 1.536 -6.830 1.00 0.00 H new ATOM 0 HA LEU A 11 2.144 1.455 -7.379 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.163 3.346 -6.988 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.082 3.503 -5.504 1.00 0.00 H new ATOM 0 HG LEU A 11 2.239 3.665 -8.302 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.470 6.120 -7.755 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.768 5.602 -7.722 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.659 5.828 -6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.276 4.555 -7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.570 4.250 -5.640 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.926 2.888 -6.730 1.00 0.00 H new ATOM 135 N CYS A 12 1.331 0.729 -4.300 1.00 0.00 N ATOM 136 CA CYS A 12 1.843 0.409 -2.981 1.00 0.00 C ATOM 137 C CYS A 12 2.583 -0.927 -2.991 1.00 0.00 C ATOM 138 O CYS A 12 1.965 -1.982 -2.899 1.00 0.00 O ATOM 139 CB CYS A 12 0.728 0.375 -1.944 1.00 0.00 C ATOM 140 SG CYS A 12 1.472 0.326 -0.306 1.00 0.00 S ATOM 0 H CYS A 12 0.331 0.563 -4.413 1.00 0.00 H new ATOM 0 HA CYS A 12 2.543 1.198 -2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.091 1.254 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.094 -0.498 -2.098 1.00 0.00 H new ATOM 144 N TYR A 13 3.912 -0.879 -3.086 1.00 0.00 N ATOM 145 CA TYR A 13 4.769 -2.053 -3.209 1.00 0.00 C ATOM 146 C TYR A 13 4.445 -3.135 -2.174 1.00 0.00 C ATOM 147 O TYR A 13 4.322 -4.311 -2.503 1.00 0.00 O ATOM 148 CB TYR A 13 6.230 -1.614 -3.063 1.00 0.00 C ATOM 149 CG TYR A 13 7.220 -2.571 -3.697 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.704 -3.676 -2.971 1.00 0.00 C ATOM 151 CD2 TYR A 13 7.612 -2.389 -5.037 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.585 -4.586 -3.580 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.497 -3.297 -5.642 1.00 0.00 C ATOM 154 CZ TYR A 13 8.981 -4.397 -4.915 1.00 0.00 C ATOM 155 OH TYR A 13 9.834 -5.277 -5.512 1.00 0.00 O ATOM 0 H TYR A 13 4.432 -0.002 -3.079 1.00 0.00 H new ATOM 0 HA TYR A 13 4.592 -2.495 -4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.351 -0.629 -3.514 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.465 -1.511 -2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.398 -3.824 -1.946 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.232 -1.550 -5.601 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.958 -5.432 -3.021 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.805 -3.149 -6.666 1.00 0.00 H new ATOM 0 HH TYR A 13 10.001 -4.995 -6.436 1.00 0.00 H new ATOM 164 N CYS A 14 4.381 -2.725 -0.906 1.00 0.00 N ATOM 165 CA CYS A 14 4.245 -3.633 0.235 1.00 0.00 C ATOM 166 C CYS A 14 2.781 -3.974 0.509 1.00 0.00 C ATOM 167 O CYS A 14 2.437 -5.136 0.697 1.00 0.00 O ATOM 168 CB CYS A 14 4.915 -3.012 1.462 1.00 0.00 C ATOM 169 SG CYS A 14 4.373 -1.348 1.891 1.00 0.00 S ATOM 0 H CYS A 14 4.423 -1.741 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 14 4.745 -4.572 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.739 -3.663 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.992 -2.991 1.294 1.00 0.00 H new ATOM 173 N CYS A 15 1.946 -2.937 0.534 1.00 0.00 N ATOM 174 CA CYS A 15 0.491 -2.960 0.671 1.00 0.00 C ATOM 175 C CYS A 15 -0.013 -3.674 1.933 1.00 0.00 C ATOM 176 O CYS A 15 -0.251 -4.880 1.919 1.00 0.00 O ATOM 177 CB CYS A 15 -0.111 -3.618 -0.573 1.00 0.00 C ATOM 178 SG CYS A 15 -1.914 -3.673 -0.622 1.00 0.00 S ATOM 0 H CYS A 15 2.298 -1.983 0.452 1.00 0.00 H new ATOM 0 HA CYS A 15 0.168 -1.924 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.244 -3.083 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.269 -4.637 -0.644 1.00 0.00 H new ATOM 182 N ASP A 16 -0.239 -2.926 3.020 1.00 0.00 N ATOM 183 CA ASP A 16 -1.060 -3.414 4.116 1.00 0.00 C ATOM 184 C ASP A 16 -2.531 -3.413 3.691 1.00 0.00 C ATOM 185 O ASP A 16 -2.868 -2.980 2.588 1.00 0.00 O ATOM 186 CB ASP A 16 -0.831 -2.523 5.336 1.00 0.00 C ATOM 187 CG ASP A 16 -1.893 -2.766 6.398 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.667 -3.654 7.244 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.937 -2.080 6.308 1.00 0.00 O ATOM 0 H ASP A 16 0.136 -1.987 3.156 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.786 -4.437 4.375 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.157 -2.719 5.753 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.847 -1.476 5.034 1.00 0.00 H new