USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0043 X(o=-0.0043,f=-0.019) USER MOD Single : A 15 ASN : amide:sc= -1.89 X(o=-1.9,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.487 -1.910 0.154 1.00 0.67 N ATOM 74 CA CYS A 5 3.154 -1.386 -0.124 1.00 0.59 C ATOM 75 C CYS A 5 2.067 -2.007 0.751 1.00 0.48 C ATOM 76 O CYS A 5 1.168 -1.305 1.213 1.00 0.51 O ATOM 77 CB CYS A 5 2.813 -1.598 -1.600 1.00 0.74 C ATOM 78 SG CYS A 5 1.368 -0.651 -2.173 1.00 1.22 S ATOM 0 HA CYS A 5 3.179 -0.322 0.113 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.677 -1.323 -2.205 1.00 0.74 H new ATOM 0 HB3 CYS A 5 2.630 -2.659 -1.771 1.00 0.74 H new ATOM 83 N CYS A 6 2.160 -3.302 1.004 1.00 0.47 N ATOM 84 CA CYS A 6 1.095 -4.003 1.709 1.00 0.51 C ATOM 85 C CYS A 6 1.206 -3.752 3.209 1.00 0.37 C ATOM 86 O CYS A 6 0.232 -3.878 3.952 1.00 0.47 O ATOM 87 CB CYS A 6 1.137 -5.500 1.403 1.00 0.67 C ATOM 88 SG CYS A 6 -0.472 -6.332 1.606 1.00 0.93 S ATOM 0 H CYS A 6 2.952 -3.886 0.736 1.00 0.47 H new ATOM 0 HA CYS A 6 0.136 -3.618 1.363 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.484 -5.644 0.380 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.868 -5.976 2.057 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.346 -7.595 1.325 1.00 0.93 H new ATOM 93 N SER A 7 2.398 -3.379 3.644 1.00 0.26 N ATOM 94 CA SER A 7 2.616 -2.957 5.014 1.00 0.30 C ATOM 95 C SER A 7 2.316 -1.485 5.179 1.00 0.25 C ATOM 96 O SER A 7 1.730 -1.062 6.172 1.00 0.36 O ATOM 97 CB SER A 7 4.061 -3.185 5.423 1.00 0.42 C ATOM 98 OG SER A 7 4.264 -4.497 5.926 1.00 1.13 O ATOM 0 H SER A 7 3.235 -3.361 3.061 1.00 0.26 H new ATOM 0 HA SER A 7 1.948 -3.547 5.642 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.712 -3.020 4.565 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.343 -2.456 6.183 1.00 0.42 H new ATOM 0 HG SER A 7 5.204 -4.609 6.178 1.00 1.13 H new ATOM 104 N ASN A 8 2.711 -0.713 4.186 1.00 0.17 N ATOM 105 CA ASN A 8 2.764 0.726 4.327 1.00 0.19 C ATOM 106 C ASN A 8 1.378 1.350 4.198 1.00 0.15 C ATOM 107 O ASN A 8 0.760 1.285 3.135 1.00 0.13 O ATOM 108 CB ASN A 8 3.701 1.323 3.277 1.00 0.28 C ATOM 109 CG ASN A 8 3.783 2.837 3.350 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.598 3.433 4.408 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.057 3.471 2.221 1.00 1.48 N ATOM 0 H ASN A 8 3.000 -1.060 3.272 1.00 0.17 H new ATOM 0 HA ASN A 8 3.145 0.950 5.323 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.699 0.904 3.407 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.359 1.030 2.284 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.121 4.489 2.210 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.205 2.942 1.362 1.00 1.48 H new ATOM 118 N PRO A 9 0.883 1.971 5.282 1.00 0.21 N ATOM 119 CA PRO A 9 -0.428 2.628 5.318 1.00 0.25 C ATOM 120 C PRO A 9 -0.591 3.673 4.223 1.00 0.22 C ATOM 121 O PRO A 9 -1.694 3.918 3.743 1.00 0.26 O ATOM 122 CB PRO A 9 -0.423 3.302 6.688 1.00 0.36 C ATOM 123 CG PRO A 9 0.457 2.464 7.508 1.00 0.76 C ATOM 124 CD PRO A 9 1.563 2.080 6.584 1.00 0.32 C ATOM 0 HA PRO A 9 -1.245 1.924 5.159 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.051 4.325 6.625 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.427 3.353 7.109 1.00 0.36 H new ATOM 0 HG2 PRO A 9 0.833 3.009 8.374 1.00 0.76 H new ATOM 0 HG3 PRO A 9 -0.068 1.587 7.887 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.353 2.831 6.565 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.026 1.138 6.878 1.00 0.32 H new ATOM 132 N ALA A 10 0.517 4.283 3.832 1.00 0.23 N ATOM 133 CA ALA A 10 0.502 5.301 2.788 1.00 0.28 C ATOM 134 C ALA A 10 0.286 4.681 1.407 1.00 0.20 C ATOM 135 O ALA A 10 -0.170 5.354 0.481 1.00 0.22 O ATOM 136 CB ALA A 10 1.795 6.101 2.811 1.00 0.41 C ATOM 0 H ALA A 10 1.440 4.092 4.221 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.334 5.972 2.988 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.769 6.857 2.026 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.905 6.588 3.780 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.639 5.433 2.643 1.00 0.41 H new ATOM 142 N CYS A 11 0.595 3.396 1.272 1.00 0.16 N ATOM 143 CA CYS A 11 0.477 2.735 -0.009 1.00 0.19 C ATOM 144 C CYS A 11 -0.897 2.170 -0.012 1.00 0.16 C ATOM 145 O CYS A 11 -1.673 2.290 -0.955 1.00 0.21 O ATOM 146 CB CYS A 11 1.534 1.645 -0.178 1.00 0.27 C ATOM 147 SG CYS A 11 1.936 1.278 -1.919 1.00 0.58 S ATOM 0 H CYS A 11 0.926 2.801 2.031 1.00 0.16 H new ATOM 0 HA CYS A 11 0.640 3.420 -0.841 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.444 1.950 0.339 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.183 0.733 0.305 1.00 0.27 H new ATOM 152 N ARG A 12 -1.177 1.601 1.136 1.00 0.16 N ATOM 153 CA ARG A 12 -2.462 1.107 1.486 1.00 0.20 C ATOM 154 C ARG A 12 -3.562 2.160 1.333 1.00 0.16 C ATOM 155 O ARG A 12 -4.737 1.824 1.175 1.00 0.16 O ATOM 156 CB ARG A 12 -2.366 0.594 2.902 1.00 0.26 C ATOM 157 CG ARG A 12 -1.991 -0.873 2.961 1.00 0.41 C ATOM 158 CD ARG A 12 -1.087 -1.181 4.136 1.00 0.64 C ATOM 159 NE ARG A 12 -1.717 -0.901 5.424 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.541 -1.648 6.517 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.815 -2.761 6.460 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.111 -1.291 7.662 1.00 3.00 N ATOM 0 H ARG A 12 -0.481 1.471 1.871 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.749 0.306 0.805 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.625 1.178 3.448 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.322 0.742 3.405 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.896 -1.476 3.032 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.491 -1.157 2.035 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.796 -2.231 4.099 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.173 -0.594 4.049 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.327 -0.087 5.493 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.389 -3.048 5.578 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.684 -3.328 7.298 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.682 -0.447 7.706 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.977 -1.861 8.498 1.00 3.00 H new ATOM 176 N TYR A 13 -3.172 3.430 1.353 1.00 0.18 N ATOM 177 CA TYR A 13 -4.089 4.523 1.103 1.00 0.22 C ATOM 178 C TYR A 13 -4.757 4.366 -0.266 1.00 0.23 C ATOM 179 O TYR A 13 -5.929 4.697 -0.440 1.00 0.31 O ATOM 180 CB TYR A 13 -3.322 5.839 1.194 1.00 0.29 C ATOM 181 CG TYR A 13 -4.058 7.024 0.658 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.069 7.636 1.371 1.00 0.69 C ATOM 183 CD2 TYR A 13 -3.719 7.532 -0.572 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.730 8.734 0.861 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.366 8.623 -1.094 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.373 9.225 -0.376 1.00 0.89 C ATOM 187 OH TYR A 13 -6.026 10.322 -0.896 1.00 1.11 O ATOM 0 H TYR A 13 -2.214 3.724 1.543 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.881 4.517 1.852 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.069 6.026 2.238 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.382 5.735 0.652 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.346 7.250 2.341 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -2.928 7.064 -1.139 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.521 9.205 1.426 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.086 9.007 -2.064 1.00 0.75 H new ATOM 0 HH TYR A 13 -5.652 10.539 -1.775 1.00 1.11 H new ATOM 197 N ASN A 14 -4.006 3.845 -1.230 1.00 0.24 N ATOM 198 CA ASN A 14 -4.536 3.589 -2.563 1.00 0.34 C ATOM 199 C ASN A 14 -4.572 2.089 -2.792 1.00 0.32 C ATOM 200 O ASN A 14 -4.735 1.609 -3.915 1.00 0.46 O ATOM 201 CB ASN A 14 -3.687 4.279 -3.641 1.00 0.48 C ATOM 202 CG ASN A 14 -2.234 3.832 -3.637 1.00 1.36 C ATOM 203 OD1 ASN A 14 -1.870 2.846 -4.278 1.00 2.20 O ATOM 204 ND2 ASN A 14 -1.387 4.576 -2.943 1.00 2.15 N ATOM 0 H ASN A 14 -3.025 3.591 -1.112 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.544 3.999 -2.633 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.120 4.076 -4.620 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.729 5.358 -3.492 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -0.395 4.339 -2.927 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -1.726 5.386 -2.424 1.00 2.15 H new ATOM 211 N ASN A 15 -4.427 1.363 -1.697 1.00 0.21 N ATOM 212 CA ASN A 15 -4.246 -0.076 -1.730 1.00 0.29 C ATOM 213 C ASN A 15 -4.883 -0.730 -0.499 1.00 0.28 C ATOM 214 O ASN A 15 -4.227 -1.100 0.474 1.00 0.47 O ATOM 215 CB ASN A 15 -2.747 -0.324 -1.832 1.00 0.39 C ATOM 216 CG ASN A 15 -2.241 -1.629 -1.236 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.903 -2.671 -1.285 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.058 -1.567 -0.656 1.00 1.75 N ATOM 0 H ASN A 15 -4.432 1.758 -0.757 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.746 -0.530 -2.586 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.466 -0.296 -2.885 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.229 0.500 -1.342 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.657 -2.400 -0.226 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.544 -0.686 -0.638 1.00 1.75 H new