USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.263 6.390 -5.097 1.00 0.00 N ATOM 2 CA GLY A 1 1.043 5.245 -4.547 1.00 0.00 C ATOM 3 C GLY A 1 0.106 4.063 -4.295 1.00 0.00 C ATOM 4 O GLY A 1 -0.765 4.117 -3.449 1.00 0.00 O ATOM 0 H1 GLY A 1 0.900 7.194 -5.268 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.185 6.107 -5.992 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.471 6.669 -4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.829 4.957 -5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.534 5.538 -3.619 1.00 0.00 H new ATOM 8 N CYS A 2 0.277 2.993 -5.023 1.00 0.00 N ATOM 9 CA CYS A 2 -0.604 1.806 -4.825 1.00 0.00 C ATOM 10 C CYS A 2 -0.467 1.275 -3.395 1.00 0.00 C ATOM 11 O CYS A 2 -1.310 0.546 -2.909 1.00 0.00 O ATOM 12 CB CYS A 2 -0.105 0.771 -5.835 1.00 0.00 C ATOM 13 SG CYS A 2 1.513 0.149 -5.313 1.00 0.00 S ATOM 0 H CYS A 2 0.989 2.889 -5.746 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.657 2.044 -4.972 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.816 -0.052 -5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.032 1.220 -6.826 1.00 0.00 H new ATOM 18 N CYS A 3 0.590 1.632 -2.719 1.00 0.00 N ATOM 19 CA CYS A 3 0.783 1.146 -1.322 1.00 0.00 C ATOM 20 C CYS A 3 -0.521 1.274 -0.528 1.00 0.00 C ATOM 21 O CYS A 3 -0.826 0.457 0.318 1.00 0.00 O ATOM 22 CB CYS A 3 1.862 2.055 -0.733 1.00 0.00 C ATOM 23 SG CYS A 3 3.268 1.049 -0.195 1.00 0.00 S ATOM 0 H CYS A 3 1.329 2.239 -3.073 1.00 0.00 H new ATOM 0 HA CYS A 3 1.071 0.095 -1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.185 2.783 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.459 2.617 0.110 1.00 0.00 H new ATOM 28 N SER A 4 -1.293 2.293 -0.793 1.00 0.00 N ATOM 29 CA SER A 4 -2.574 2.470 -0.050 1.00 0.00 C ATOM 30 C SER A 4 -3.568 1.373 -0.439 1.00 0.00 C ATOM 31 O SER A 4 -4.545 1.133 0.243 1.00 0.00 O ATOM 32 CB SER A 4 -3.094 3.842 -0.478 1.00 0.00 C ATOM 33 OG SER A 4 -4.212 4.193 0.327 1.00 0.00 O ATOM 0 H SER A 4 -1.093 3.010 -1.491 1.00 0.00 H new ATOM 0 HA SER A 4 -2.437 2.405 1.029 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.308 4.590 -0.375 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.380 3.823 -1.530 1.00 0.00 H new ATOM 0 HG SER A 4 -4.547 5.073 0.056 1.00 0.00 H new ATOM 39 N GLU A 5 -3.326 0.702 -1.533 1.00 0.00 N ATOM 40 CA GLU A 5 -4.255 -0.382 -1.966 1.00 0.00 C ATOM 41 C GLU A 5 -3.898 -1.695 -1.268 1.00 0.00 C ATOM 42 O GLU A 5 -2.749 -1.937 -0.949 1.00 0.00 O ATOM 43 CB GLU A 5 -4.043 -0.504 -3.475 1.00 0.00 C ATOM 44 CG GLU A 5 -4.582 0.746 -4.171 1.00 0.00 C ATOM 45 CD GLU A 5 -5.284 0.344 -5.470 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.384 -0.179 -5.390 1.00 0.00 O ATOM 47 OE2 GLU A 5 -4.709 0.564 -6.524 1.00 0.00 O ATOM 0 H GLU A 5 -2.525 0.857 -2.146 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.293 -0.161 -1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.982 -0.626 -3.695 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.551 -1.391 -3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.279 1.269 -3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.766 1.437 -4.385 1.00 0.00 H new ATOM 54 N PRO A 6 -4.899 -2.504 -1.057 1.00 0.00 N ATOM 55 CA PRO A 6 -4.693 -3.814 -0.392 1.00 0.00 C ATOM 56 C PRO A 6 -3.983 -4.782 -1.343 1.00 0.00 C ATOM 57 O PRO A 6 -3.403 -5.765 -0.925 1.00 0.00 O ATOM 58 CB PRO A 6 -6.112 -4.286 -0.087 1.00 0.00 C ATOM 59 CG PRO A 6 -6.977 -3.586 -1.087 1.00 0.00 C ATOM 60 CD PRO A 6 -6.303 -2.279 -1.414 1.00 0.00 C ATOM 0 HA PRO A 6 -4.071 -3.754 0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.197 -5.369 -0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.402 -4.031 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.098 -4.193 -1.984 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.974 -3.415 -0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.411 -2.027 -2.469 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.732 -1.455 -0.844 1.00 0.00 H new ATOM 68 N ARG A 7 -4.022 -4.508 -2.619 1.00 0.00 N ATOM 69 CA ARG A 7 -3.348 -5.406 -3.600 1.00 0.00 C ATOM 70 C ARG A 7 -1.908 -4.940 -3.836 1.00 0.00 C ATOM 71 O ARG A 7 -1.126 -5.606 -4.485 1.00 0.00 O ATOM 72 CB ARG A 7 -4.176 -5.279 -4.880 1.00 0.00 C ATOM 73 CG ARG A 7 -3.512 -6.074 -6.006 1.00 0.00 C ATOM 74 CD ARG A 7 -4.586 -6.542 -6.994 1.00 0.00 C ATOM 75 NE ARG A 7 -3.983 -7.709 -7.697 1.00 0.00 N ATOM 76 CZ ARG A 7 -4.749 -8.575 -8.305 1.00 0.00 C ATOM 77 NH1 ARG A 7 -6.047 -8.423 -8.304 1.00 0.00 N ATOM 78 NH2 ARG A 7 -4.217 -9.598 -8.916 1.00 0.00 N ATOM 0 H ARG A 7 -4.493 -3.699 -3.025 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.292 -6.438 -3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.187 -5.648 -4.708 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.264 -4.231 -5.165 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.775 -5.456 -6.518 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.979 -6.932 -5.596 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.503 -6.824 -6.476 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.848 -5.751 -7.696 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.970 -7.832 -7.704 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.467 -7.625 -7.827 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.640 -9.102 -8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.204 -9.721 -8.918 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.814 -10.275 -9.391 1.00 0.00 H new ATOM 92 N CYS A 8 -1.553 -3.799 -3.310 1.00 0.00 N ATOM 93 CA CYS A 8 -0.164 -3.288 -3.499 1.00 0.00 C ATOM 94 C CYS A 8 0.396 -2.783 -2.165 1.00 0.00 C ATOM 95 O CYS A 8 1.169 -1.847 -2.120 1.00 0.00 O ATOM 96 CB CYS A 8 -0.296 -2.136 -4.496 1.00 0.00 C ATOM 97 SG CYS A 8 1.297 -1.861 -5.313 1.00 0.00 S ATOM 0 H CYS A 8 -2.165 -3.198 -2.757 1.00 0.00 H new ATOM 0 HA CYS A 8 0.516 -4.060 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.062 -2.367 -5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.614 -1.230 -3.981 1.00 0.00 H new ATOM 102 N ARG A 9 0.009 -3.394 -1.079 1.00 0.00 N ATOM 103 CA ARG A 9 0.517 -2.950 0.251 1.00 0.00 C ATOM 104 C ARG A 9 2.038 -3.109 0.320 1.00 0.00 C ATOM 105 O ARG A 9 2.710 -2.432 1.072 1.00 0.00 O ATOM 106 CB ARG A 9 -0.157 -3.875 1.265 1.00 0.00 C ATOM 107 CG ARG A 9 0.391 -5.296 1.102 1.00 0.00 C ATOM 108 CD ARG A 9 1.547 -5.513 2.084 1.00 0.00 C ATOM 109 NE ARG A 9 0.966 -5.244 3.432 1.00 0.00 N ATOM 110 CZ ARG A 9 0.309 -6.178 4.069 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.147 -7.357 3.532 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.191 -5.929 5.250 1.00 0.00 N ATOM 0 H ARG A 9 -0.638 -4.182 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 9 0.296 -1.900 0.443 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.026 -3.517 2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.237 -3.871 1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.398 -6.025 1.286 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.735 -5.450 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.935 -6.529 2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.377 -4.840 1.871 1.00 0.00 H new ATOM 0 HE ARG A 9 1.082 -4.325 3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.534 -7.555 2.609 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.367 -8.080 4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.068 -5.009 5.672 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.704 -6.655 5.750 1.00 0.00 H new ATOM 126 N TYR A 10 2.584 -4.004 -0.455 1.00 0.00 N ATOM 127 CA TYR A 10 4.061 -4.212 -0.427 1.00 0.00 C ATOM 128 C TYR A 10 4.789 -2.977 -0.964 1.00 0.00 C ATOM 129 O TYR A 10 5.261 -2.148 -0.211 1.00 0.00 O ATOM 130 CB TYR A 10 4.307 -5.419 -1.331 1.00 0.00 C ATOM 131 CG TYR A 10 3.938 -6.679 -0.594 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.867 -7.284 0.259 1.00 0.00 C ATOM 133 CD2 TYR A 10 2.671 -7.244 -0.765 1.00 0.00 C ATOM 134 CE1 TYR A 10 4.528 -8.455 0.944 1.00 0.00 C ATOM 135 CE2 TYR A 10 2.330 -8.415 -0.082 1.00 0.00 C ATOM 136 CZ TYR A 10 3.259 -9.022 0.773 1.00 0.00 C ATOM 137 OH TYR A 10 2.922 -10.179 1.447 1.00 0.00 O ATOM 0 H TYR A 10 2.073 -4.600 -1.106 1.00 0.00 H new ATOM 0 HA TYR A 10 4.433 -4.376 0.584 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.716 -5.331 -2.242 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.354 -5.454 -1.632 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.846 -6.847 0.389 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.956 -6.776 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.244 -8.922 1.604 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.351 -8.852 -0.213 1.00 0.00 H new ATOM 0 HH TYR A 10 2.005 -10.437 1.216 1.00 0.00 H new ATOM 147 N ARG A 11 4.889 -2.847 -2.259 1.00 0.00 N ATOM 148 CA ARG A 11 5.587 -1.671 -2.839 1.00 0.00 C ATOM 149 C ARG A 11 4.598 -0.532 -3.077 1.00 0.00 C ATOM 150 O ARG A 11 3.473 -0.743 -3.486 1.00 0.00 O ATOM 151 CB ARG A 11 6.167 -2.165 -4.164 1.00 0.00 C ATOM 152 CG ARG A 11 7.235 -3.227 -3.890 1.00 0.00 C ATOM 153 CD ARG A 11 7.072 -4.381 -4.883 1.00 0.00 C ATOM 154 NE ARG A 11 6.462 -5.488 -4.095 1.00 0.00 N ATOM 155 CZ ARG A 11 7.201 -6.208 -3.294 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.475 -5.954 -3.167 1.00 0.00 N ATOM 157 NH2 ARG A 11 6.663 -7.186 -2.617 1.00 0.00 N ATOM 0 H ARG A 11 4.515 -3.508 -2.940 1.00 0.00 H new ATOM 0 HA ARG A 11 6.361 -1.284 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.375 -2.582 -4.787 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.601 -1.332 -4.716 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.230 -2.791 -3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.143 -3.596 -2.869 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.434 -4.094 -5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.033 -4.679 -5.303 1.00 0.00 H new ATOM 0 HE ARG A 11 5.465 -5.684 -4.181 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.898 -5.190 -3.695 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.048 -6.519 -2.540 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.668 -7.386 -2.714 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.238 -7.750 -1.991 1.00 0.00 H new ATOM 171 N CYS A 12 5.016 0.671 -2.824 1.00 0.00 N ATOM 172 CA CYS A 12 4.115 1.841 -3.031 1.00 0.00 C ATOM 173 C CYS A 12 4.168 2.300 -4.491 1.00 0.00 C ATOM 174 O CYS A 12 3.160 2.625 -5.087 1.00 0.00 O ATOM 175 CB CYS A 12 4.663 2.929 -2.109 1.00 0.00 C ATOM 176 SG CYS A 12 4.865 2.261 -0.440 1.00 0.00 S ATOM 0 H CYS A 12 5.949 0.900 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 12 3.074 1.604 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.620 3.291 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.984 3.781 -2.091 1.00 0.00 H new