USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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 5 HIS :FLIP no HE2:sc= -0.179 F(o=-1.3,f=-0.18) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -74:sc= 1.29 USER MOD Single : A 13 SER OG : rot 152:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.885 0.393 2.186 1.00 0.00 N ATOM 2 CA GLY A 1 -5.798 0.357 1.020 1.00 0.00 C ATOM 3 C GLY A 1 -5.000 0.421 -0.236 1.00 0.00 C ATOM 4 O GLY A 1 -4.636 -0.604 -0.813 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.441 0.348 3.064 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.237 -0.420 2.145 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.335 1.275 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.394 -0.555 1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.495 1.194 1.064 1.00 0.00 H new ATOM 10 N ARG A 2 -4.679 1.646 -0.698 1.00 0.00 N ATOM 11 CA ARG A 2 -3.813 1.844 -1.817 1.00 0.00 C ATOM 12 C ARG A 2 -2.799 2.757 -1.225 1.00 0.00 C ATOM 13 O ARG A 2 -3.167 3.737 -0.579 1.00 0.00 O ATOM 14 CB ARG A 2 -4.488 2.552 -3.023 1.00 0.00 C ATOM 15 CG ARG A 2 -3.627 2.624 -4.304 1.00 0.00 C ATOM 16 CD ARG A 2 -3.355 1.265 -4.971 1.00 0.00 C ATOM 17 NE ARG A 2 -4.669 0.670 -5.378 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.819 -0.644 -5.730 1.00 0.00 C ATOM 19 NH1 ARG A 2 -3.748 -1.489 -5.773 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.065 -1.112 -6.039 1.00 0.00 N ATOM 0 H ARG A 2 -5.028 2.511 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.450 0.901 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.417 2.032 -3.257 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.756 3.566 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.124 3.274 -5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.673 3.091 -4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.710 1.391 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.835 0.601 -4.281 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.491 1.274 -5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.817 -1.144 -5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.879 -2.465 -6.038 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.868 -0.484 -6.006 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.192 -2.089 -6.303 1.00 0.00 H new ATOM 34 N CYS A 3 -1.513 2.448 -1.431 1.00 0.00 N ATOM 35 CA CYS A 3 -0.415 3.319 -1.190 1.00 0.00 C ATOM 36 C CYS A 3 0.563 2.546 -2.006 1.00 0.00 C ATOM 37 O CYS A 3 0.317 1.366 -2.277 1.00 0.00 O ATOM 38 CB CYS A 3 0.034 3.428 0.278 1.00 0.00 C ATOM 39 SG CYS A 3 1.466 4.521 0.508 1.00 0.00 S ATOM 0 H CYS A 3 -1.224 1.537 -1.787 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.589 4.369 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.797 3.797 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.280 2.434 0.651 1.00 0.00 H new ATOM 44 N CYS A 4 1.640 3.201 -2.475 1.00 0.00 N ATOM 45 CA CYS A 4 2.386 2.682 -3.584 1.00 0.00 C ATOM 46 C CYS A 4 3.825 3.038 -3.356 1.00 0.00 C ATOM 47 O CYS A 4 4.561 3.311 -4.297 1.00 0.00 O ATOM 48 CB CYS A 4 1.864 3.309 -4.908 1.00 0.00 C ATOM 49 SG CYS A 4 2.180 2.350 -6.425 1.00 0.00 S ATOM 0 H CYS A 4 1.993 4.079 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 4 2.274 1.601 -3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.789 3.461 -4.816 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.317 4.294 -5.024 1.00 0.00 H new ATOM 54 N HIS A 5 4.286 3.030 -2.088 1.00 0.00 N ATOM 55 CA HIS A 5 5.684 3.188 -1.797 1.00 0.00 C ATOM 56 C HIS A 5 5.831 2.323 -0.582 1.00 0.00 C ATOM 57 O HIS A 5 4.827 2.174 0.120 1.00 0.00 O ATOM 58 CB HIS A 5 6.127 4.656 -1.526 1.00 0.00 C ATOM 59 CG HIS A 5 5.347 5.422 -0.481 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.970 5.075 0.772 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 5.027 6.745 -0.636 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 4.425 6.185 1.358 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 4.470 7.180 0.487 1.00 0.00 N flip ATOM 0 H HIS A 5 3.693 2.915 -1.266 1.00 0.00 H new ATOM 0 HA HIS A 5 6.319 2.913 -2.639 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.175 4.645 -1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.069 5.207 -2.465 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.073 4.155 1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.199 7.335 -1.524 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.026 6.240 2.360 1.00 0.00 H new ATOM 71 N PRO A 6 6.983 1.720 -0.265 1.00 0.00 N ATOM 72 CA PRO A 6 7.083 0.660 0.733 1.00 0.00 C ATOM 73 C PRO A 6 7.092 1.225 2.121 1.00 0.00 C ATOM 74 O PRO A 6 7.047 0.463 3.085 1.00 0.00 O ATOM 75 CB PRO A 6 8.417 -0.040 0.429 1.00 0.00 C ATOM 76 CG PRO A 6 9.246 1.006 -0.327 1.00 0.00 C ATOM 77 CD PRO A 6 8.178 1.778 -1.105 1.00 0.00 C ATOM 0 HA PRO A 6 6.234 -0.023 0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.917 -0.354 1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.265 -0.935 -0.174 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.800 1.653 0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.976 0.543 -0.991 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.486 2.808 -1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.997 1.327 -2.081 1.00 0.00 H new ATOM 85 N ALA A 7 7.106 2.566 2.249 1.00 0.00 N ATOM 86 CA ALA A 7 7.087 3.250 3.519 1.00 0.00 C ATOM 87 C ALA A 7 5.712 3.154 4.120 1.00 0.00 C ATOM 88 O ALA A 7 5.515 3.464 5.290 1.00 0.00 O ATOM 89 CB ALA A 7 7.458 4.741 3.390 1.00 0.00 C ATOM 0 H ALA A 7 7.131 3.198 1.449 1.00 0.00 H new ATOM 0 HA ALA A 7 7.830 2.767 4.154 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.429 5.210 4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.462 4.832 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.746 5.237 2.730 1.00 0.00 H new ATOM 95 N CYS A 8 4.730 2.698 3.317 1.00 0.00 N ATOM 96 CA CYS A 8 3.384 2.467 3.765 1.00 0.00 C ATOM 97 C CYS A 8 3.242 1.100 4.363 1.00 0.00 C ATOM 98 O CYS A 8 2.179 0.787 4.894 1.00 0.00 O ATOM 99 CB CYS A 8 2.375 2.608 2.612 1.00 0.00 C ATOM 100 SG CYS A 8 1.802 4.322 2.480 1.00 0.00 S ATOM 0 H CYS A 8 4.874 2.484 2.330 1.00 0.00 H new ATOM 0 HA CYS A 8 3.171 3.222 4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.839 2.300 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.526 1.946 2.781 1.00 0.00 H new ATOM 105 N GLY A 9 4.294 0.252 4.319 1.00 0.00 N ATOM 106 CA GLY A 9 4.357 -0.950 5.120 1.00 0.00 C ATOM 107 C GLY A 9 3.292 -1.942 4.761 1.00 0.00 C ATOM 108 O GLY A 9 3.394 -2.616 3.739 1.00 0.00 O ATOM 0 H GLY A 9 5.110 0.397 3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.336 -1.413 4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.261 -0.685 6.173 1.00 0.00 H new ATOM 112 N LYS A 10 2.223 -2.044 5.587 1.00 0.00 N ATOM 113 CA LYS A 10 1.194 -3.053 5.434 1.00 0.00 C ATOM 114 C LYS A 10 -0.004 -2.492 4.734 1.00 0.00 C ATOM 115 O LYS A 10 -1.054 -3.127 4.656 1.00 0.00 O ATOM 116 CB LYS A 10 0.738 -3.642 6.791 1.00 0.00 C ATOM 117 CG LYS A 10 1.894 -4.271 7.590 1.00 0.00 C ATOM 118 CD LYS A 10 1.500 -4.783 8.989 1.00 0.00 C ATOM 119 CE LYS A 10 0.487 -5.938 8.965 1.00 0.00 C ATOM 120 NZ LYS A 10 0.250 -6.480 10.326 1.00 0.00 N ATOM 0 H LYS A 10 2.067 -1.417 6.376 1.00 0.00 H new ATOM 0 HA LYS A 10 1.639 -3.851 4.840 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.278 -2.854 7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.028 -4.397 6.615 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.306 -5.101 7.016 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.688 -3.532 7.698 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.398 -5.111 9.512 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.081 -3.957 9.563 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.455 -5.589 8.542 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.854 -6.732 8.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.438 -7.258 10.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.145 -6.835 10.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.123 -5.727 10.939 1.00 0.00 H new ATOM 134 N TYR A 11 0.155 -1.281 4.189 1.00 0.00 N ATOM 135 CA TYR A 11 -0.845 -0.633 3.369 1.00 0.00 C ATOM 136 C TYR A 11 -0.217 -0.371 2.034 1.00 0.00 C ATOM 137 O TYR A 11 -0.739 0.395 1.232 1.00 0.00 O ATOM 138 CB TYR A 11 -1.321 0.728 3.939 1.00 0.00 C ATOM 139 CG TYR A 11 -2.040 0.554 5.253 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.145 -0.310 5.371 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.645 1.298 6.379 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.851 -0.413 6.577 1.00 0.00 C ATOM 143 CE2 TYR A 11 -2.349 1.201 7.585 1.00 0.00 C ATOM 144 CZ TYR A 11 -3.458 0.349 7.686 1.00 0.00 C ATOM 145 OH TYR A 11 -4.172 0.285 8.907 1.00 0.00 O ATOM 0 H TYR A 11 1.000 -0.724 4.314 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.715 -1.288 3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.463 1.386 4.076 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.983 1.213 3.222 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.453 -0.901 4.521 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.788 1.952 6.313 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.698 -1.079 6.652 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.037 1.784 8.439 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.753 0.881 9.563 1.00 0.00 H new ATOM 155 N TYR A 12 0.941 -1.006 1.775 1.00 0.00 N ATOM 156 CA TYR A 12 1.701 -0.854 0.568 1.00 0.00 C ATOM 157 C TYR A 12 1.118 -1.841 -0.405 1.00 0.00 C ATOM 158 O TYR A 12 1.215 -3.047 -0.193 1.00 0.00 O ATOM 159 CB TYR A 12 3.189 -1.178 0.857 1.00 0.00 C ATOM 160 CG TYR A 12 4.083 -1.277 -0.345 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.956 -0.409 -1.439 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.083 -2.264 -0.361 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.807 -0.538 -2.541 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.931 -2.399 -1.464 1.00 0.00 C ATOM 165 CZ TYR A 12 5.784 -1.541 -2.559 1.00 0.00 C ATOM 166 OH TYR A 12 6.554 -1.740 -3.716 1.00 0.00 O ATOM 0 H TYR A 12 1.368 -1.655 2.436 1.00 0.00 H new ATOM 0 HA TYR A 12 1.657 0.160 0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.586 -0.409 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.237 -2.122 1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.199 0.361 -1.430 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.197 -2.924 0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.711 0.136 -3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.696 -3.162 -1.471 1.00 0.00 H new ATOM 0 HH TYR A 12 6.006 -2.175 -4.403 1.00 0.00 H new ATOM 176 N SER A 13 0.496 -1.341 -1.492 1.00 0.00 N ATOM 177 CA SER A 13 -0.299 -2.170 -2.364 1.00 0.00 C ATOM 178 C SER A 13 0.222 -2.044 -3.765 1.00 0.00 C ATOM 179 O SER A 13 -0.544 -2.083 -4.726 1.00 0.00 O ATOM 180 CB SER A 13 -1.785 -1.743 -2.347 1.00 0.00 C ATOM 181 OG SER A 13 -2.280 -1.736 -1.009 1.00 0.00 O ATOM 0 H SER A 13 0.541 -0.361 -1.771 1.00 0.00 H new ATOM 0 HA SER A 13 -0.230 -3.200 -2.013 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.891 -0.751 -2.787 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.375 -2.427 -2.957 1.00 0.00 H new ATOM 0 HG SER A 13 -3.006 -1.083 -0.932 1.00 0.00 H new ATOM 187 N CYS A 14 1.554 -1.906 -3.914 1.00 0.00 N ATOM 188 CA CYS A 14 2.195 -1.922 -5.207 1.00 0.00 C ATOM 189 C CYS A 14 3.475 -2.753 -5.030 1.00 0.00 C ATOM 190 O CYS A 14 4.581 -2.275 -5.314 1.00 0.00 O ATOM 191 CB CYS A 14 2.629 -0.527 -5.723 1.00 0.00 C ATOM 192 SG CYS A 14 1.242 0.582 -6.099 1.00 0.00 S ATOM 0 H CYS A 14 2.198 -1.782 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 14 1.481 -2.317 -5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.266 -0.056 -4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.233 -0.654 -6.621 1.00 0.00 H new HETATM 197 N NH2 A 15 3.320 -4.006 -4.514 1.00 0.00 N TER 200 NH2 A 15