USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.184 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.330 4.351 -6.488 1.00 0.00 N ATOM 2 CA GLY A 1 3.102 3.969 -5.066 1.00 0.00 C ATOM 3 C GLY A 1 1.957 2.957 -4.985 1.00 0.00 C ATOM 4 O GLY A 1 2.177 1.769 -4.873 1.00 0.00 O ATOM 0 H1 GLY A 1 4.108 5.039 -6.542 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.577 3.505 -7.040 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.464 4.777 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.011 3.540 -4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.862 4.853 -4.475 1.00 0.00 H new ATOM 8 N CYS A 2 0.737 3.427 -5.037 1.00 0.00 N ATOM 9 CA CYS A 2 -0.444 2.511 -4.966 1.00 0.00 C ATOM 10 C CYS A 2 -0.479 1.747 -3.633 1.00 0.00 C ATOM 11 O CYS A 2 -1.331 0.911 -3.420 1.00 0.00 O ATOM 12 CB CYS A 2 -0.274 1.542 -6.144 1.00 0.00 C ATOM 13 SG CYS A 2 -1.543 0.250 -6.063 1.00 0.00 S ATOM 0 H CYS A 2 0.505 4.416 -5.127 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.382 3.063 -5.022 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.353 2.084 -7.087 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.718 1.092 -6.117 1.00 0.00 H new ATOM 18 N CYS A 3 0.421 2.029 -2.730 1.00 0.00 N ATOM 19 CA CYS A 3 0.409 1.308 -1.425 1.00 0.00 C ATOM 20 C CYS A 3 -0.903 1.579 -0.680 1.00 0.00 C ATOM 21 O CYS A 3 -1.216 0.932 0.299 1.00 0.00 O ATOM 22 CB CYS A 3 1.603 1.871 -0.650 1.00 0.00 C ATOM 23 SG CYS A 3 2.362 0.550 0.329 1.00 0.00 S ATOM 0 H CYS A 3 1.160 2.723 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 3 0.480 0.227 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.333 2.292 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.278 2.681 0.003 1.00 0.00 H new ATOM 28 N SER A 4 -1.673 2.529 -1.137 1.00 0.00 N ATOM 29 CA SER A 4 -2.964 2.842 -0.458 1.00 0.00 C ATOM 30 C SER A 4 -3.941 1.668 -0.592 1.00 0.00 C ATOM 31 O SER A 4 -4.859 1.522 0.192 1.00 0.00 O ATOM 32 CB SER A 4 -3.511 4.076 -1.181 1.00 0.00 C ATOM 33 OG SER A 4 -2.747 4.314 -2.358 1.00 0.00 O ATOM 0 H SER A 4 -1.463 3.104 -1.953 1.00 0.00 H new ATOM 0 HA SER A 4 -2.828 3.020 0.609 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.559 3.924 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.467 4.945 -0.524 1.00 0.00 H new ATOM 0 HG SER A 4 -3.098 5.103 -2.822 1.00 0.00 H new ATOM 39 N GLU A 5 -3.760 0.831 -1.577 1.00 0.00 N ATOM 40 CA GLU A 5 -4.690 -0.323 -1.749 1.00 0.00 C ATOM 41 C GLU A 5 -4.123 -1.575 -1.072 1.00 0.00 C ATOM 42 O GLU A 5 -2.997 -1.580 -0.613 1.00 0.00 O ATOM 43 CB GLU A 5 -4.799 -0.530 -3.260 1.00 0.00 C ATOM 44 CG GLU A 5 -6.089 0.117 -3.771 1.00 0.00 C ATOM 45 CD GLU A 5 -6.931 -0.930 -4.503 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.392 -1.595 -5.372 1.00 0.00 O ATOM 47 OE2 GLU A 5 -8.102 -1.048 -4.182 1.00 0.00 O ATOM 0 H GLU A 5 -3.012 0.895 -2.268 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.662 -0.134 -1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.936 -0.092 -3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.796 -1.595 -3.493 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.654 0.535 -2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.853 0.943 -4.442 1.00 0.00 H new ATOM 54 N PRO A 6 -4.937 -2.596 -1.027 1.00 0.00 N ATOM 55 CA PRO A 6 -4.532 -3.875 -0.393 1.00 0.00 C ATOM 56 C PRO A 6 -3.568 -4.653 -1.295 1.00 0.00 C ATOM 57 O PRO A 6 -2.506 -5.067 -0.873 1.00 0.00 O ATOM 58 CB PRO A 6 -5.851 -4.625 -0.234 1.00 0.00 C ATOM 59 CG PRO A 6 -6.756 -4.059 -1.282 1.00 0.00 C ATOM 60 CD PRO A 6 -6.303 -2.648 -1.560 1.00 0.00 C ATOM 0 HA PRO A 6 -4.006 -3.733 0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.713 -5.697 -0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.267 -4.482 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.714 -4.661 -2.190 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.791 -4.069 -0.940 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.323 -2.427 -2.627 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.949 -1.919 -1.071 1.00 0.00 H new ATOM 68 N ARG A 7 -3.931 -4.861 -2.529 1.00 0.00 N ATOM 69 CA ARG A 7 -3.036 -5.619 -3.452 1.00 0.00 C ATOM 70 C ARG A 7 -1.688 -4.906 -3.587 1.00 0.00 C ATOM 71 O ARG A 7 -0.722 -5.467 -4.064 1.00 0.00 O ATOM 72 CB ARG A 7 -3.773 -5.647 -4.791 1.00 0.00 C ATOM 73 CG ARG A 7 -3.698 -4.271 -5.456 1.00 0.00 C ATOM 74 CD ARG A 7 -4.790 -4.162 -6.524 1.00 0.00 C ATOM 75 NE ARG A 7 -4.092 -3.656 -7.739 1.00 0.00 N ATOM 76 CZ ARG A 7 -3.366 -4.465 -8.464 1.00 0.00 C ATOM 77 NH1 ARG A 7 -3.248 -5.722 -8.128 1.00 0.00 N ATOM 78 NH2 ARG A 7 -2.758 -4.015 -9.527 1.00 0.00 N ATOM 0 H ARG A 7 -4.808 -4.540 -2.940 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.824 -6.624 -3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.331 -6.400 -5.443 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.814 -5.930 -4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.824 -3.487 -4.710 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.717 -4.126 -5.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.257 -5.129 -6.711 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.581 -3.481 -6.211 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.181 -2.675 -8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.723 -6.075 -7.297 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.680 -6.351 -8.696 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.850 -3.034 -9.790 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.191 -4.644 -10.095 1.00 0.00 H new ATOM 92 N CYS A 8 -1.615 -3.673 -3.166 1.00 0.00 N ATOM 93 CA CYS A 8 -0.331 -2.919 -3.263 1.00 0.00 C ATOM 94 C CYS A 8 0.321 -2.813 -1.881 1.00 0.00 C ATOM 95 O CYS A 8 0.948 -1.823 -1.555 1.00 0.00 O ATOM 96 CB CYS A 8 -0.729 -1.531 -3.759 1.00 0.00 C ATOM 97 SG CYS A 8 -0.528 -1.425 -5.553 1.00 0.00 S ATOM 0 H CYS A 8 -2.392 -3.153 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 8 0.385 -3.406 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.765 -1.324 -3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.115 -0.773 -3.272 1.00 0.00 H new ATOM 102 N ARG A 9 0.169 -3.815 -1.061 1.00 0.00 N ATOM 103 CA ARG A 9 0.769 -3.758 0.302 1.00 0.00 C ATOM 104 C ARG A 9 2.287 -3.558 0.223 1.00 0.00 C ATOM 105 O ARG A 9 2.789 -2.475 0.451 1.00 0.00 O ATOM 106 CB ARG A 9 0.426 -5.103 0.948 1.00 0.00 C ATOM 107 CG ARG A 9 0.012 -4.878 2.402 1.00 0.00 C ATOM 108 CD ARG A 9 0.762 -5.861 3.302 1.00 0.00 C ATOM 109 NE ARG A 9 0.026 -5.838 4.596 1.00 0.00 N ATOM 110 CZ ARG A 9 0.241 -6.765 5.490 1.00 0.00 C ATOM 111 NH1 ARG A 9 1.098 -7.722 5.252 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.401 -6.737 6.626 1.00 0.00 N ATOM 0 H ARG A 9 -0.344 -4.670 -1.275 1.00 0.00 H new ATOM 0 HA ARG A 9 0.382 -2.920 0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.382 -5.587 0.399 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.287 -5.771 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.233 -3.853 2.700 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.064 -5.016 2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.771 -6.862 2.871 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.802 -5.561 3.434 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.648 -5.096 4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.602 -7.747 4.365 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.263 -8.444 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.070 -5.991 6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.233 -7.461 7.325 1.00 0.00 H new ATOM 126 N TYR A 10 3.025 -4.589 -0.090 1.00 0.00 N ATOM 127 CA TYR A 10 4.507 -4.447 -0.171 1.00 0.00 C ATOM 128 C TYR A 10 4.938 -4.080 -1.594 1.00 0.00 C ATOM 129 O TYR A 10 6.077 -3.736 -1.837 1.00 0.00 O ATOM 130 CB TYR A 10 5.052 -5.821 0.220 1.00 0.00 C ATOM 131 CG TYR A 10 5.185 -5.901 1.717 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.319 -5.172 2.536 1.00 0.00 C ATOM 133 CD2 TYR A 10 6.173 -6.710 2.285 1.00 0.00 C ATOM 134 CE1 TYR A 10 4.441 -5.251 3.927 1.00 0.00 C ATOM 135 CE2 TYR A 10 6.297 -6.790 3.674 1.00 0.00 C ATOM 136 CZ TYR A 10 5.430 -6.060 4.497 1.00 0.00 C ATOM 137 OH TYR A 10 5.553 -6.139 5.870 1.00 0.00 O ATOM 0 H TYR A 10 2.666 -5.522 -0.293 1.00 0.00 H new ATOM 0 HA TYR A 10 4.881 -3.656 0.479 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.384 -6.604 -0.139 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.021 -5.987 -0.251 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.556 -4.548 2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.841 -7.273 1.650 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.772 -4.688 4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.061 -7.414 4.113 1.00 0.00 H new ATOM 0 HH TYR A 10 6.288 -6.745 6.098 1.00 0.00 H new ATOM 147 N ARG A 11 4.039 -4.157 -2.537 1.00 0.00 N ATOM 148 CA ARG A 11 4.402 -3.819 -3.945 1.00 0.00 C ATOM 149 C ARG A 11 4.862 -2.362 -4.046 1.00 0.00 C ATOM 150 O ARG A 11 5.597 -1.996 -4.942 1.00 0.00 O ATOM 151 CB ARG A 11 3.118 -4.030 -4.745 1.00 0.00 C ATOM 152 CG ARG A 11 3.212 -5.348 -5.517 1.00 0.00 C ATOM 153 CD ARG A 11 2.758 -6.499 -4.618 1.00 0.00 C ATOM 154 NE ARG A 11 3.854 -6.666 -3.623 1.00 0.00 N ATOM 155 CZ ARG A 11 4.979 -7.233 -3.974 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.146 -7.662 -5.197 1.00 0.00 N ATOM 157 NH2 ARG A 11 5.937 -7.373 -3.099 1.00 0.00 N ATOM 0 H ARG A 11 3.069 -4.439 -2.395 1.00 0.00 H new ATOM 0 HA ARG A 11 5.222 -4.434 -4.315 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.258 -4.048 -4.076 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.966 -3.201 -5.436 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.590 -5.303 -6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.237 -5.515 -5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.812 -6.268 -4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.604 -7.412 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 11 3.727 -6.337 -2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.397 -7.555 -5.882 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.025 -8.104 -5.467 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.808 -7.041 -2.143 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.815 -7.815 -3.371 1.00 0.00 H new ATOM 171 N CYS A 12 4.435 -1.526 -3.141 1.00 0.00 N ATOM 172 CA CYS A 12 4.851 -0.095 -3.198 1.00 0.00 C ATOM 173 C CYS A 12 6.279 0.065 -2.662 1.00 0.00 C ATOM 174 O CYS A 12 6.530 0.838 -1.760 1.00 0.00 O ATOM 175 CB CYS A 12 3.851 0.646 -2.307 1.00 0.00 C ATOM 176 SG CYS A 12 4.141 0.214 -0.572 1.00 0.00 S ATOM 0 H CYS A 12 3.818 -1.770 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 12 4.852 0.295 -4.216 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.954 1.722 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.832 0.384 -2.592 1.00 0.00 H new ATOM 181 N ARG A 13 7.215 -0.659 -3.217 1.00 0.00 N ATOM 182 CA ARG A 13 8.625 -0.546 -2.744 1.00 0.00 C ATOM 183 C ARG A 13 9.536 -0.112 -3.895 1.00 0.00 C ATOM 184 O ARG A 13 9.783 -0.860 -4.820 1.00 0.00 O ATOM 185 CB ARG A 13 8.999 -1.951 -2.268 1.00 0.00 C ATOM 186 CG ARG A 13 10.467 -1.971 -1.837 1.00 0.00 C ATOM 187 CD ARG A 13 10.594 -2.679 -0.486 1.00 0.00 C ATOM 188 NE ARG A 13 11.741 -2.014 0.192 1.00 0.00 N ATOM 189 CZ ARG A 13 12.967 -2.309 -0.149 1.00 0.00 C ATOM 190 NH1 ARG A 13 13.195 -3.184 -1.092 1.00 0.00 N ATOM 191 NH2 ARG A 13 13.967 -1.724 0.452 1.00 0.00 N ATOM 0 H ARG A 13 7.064 -1.323 -3.977 1.00 0.00 H new ATOM 0 HA ARG A 13 8.735 0.196 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.361 -2.246 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.834 -2.673 -3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 13 11.070 -2.484 -2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.849 -0.953 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.679 -2.581 0.099 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.777 -3.746 -0.615 1.00 0.00 H new ATOM 0 HE ARG A 13 11.569 -1.326 0.925 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.414 -3.639 -1.565 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.154 -3.412 -1.355 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.790 -1.038 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.925 -1.953 0.188 1.00 0.00 H new TER 205 ARG A 13