USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 6 CYS SG : rot -130:sc= -13.4! USER MOD Set 1.2: A 8 CYS SG : rot 106:sc= -0.0756! USER MOD Set 1.3: A 17 CYS SG : rot -172:sc= -3.36! USER MOD Set 1.4: A 18 HIS : no HE2:sc= -13.3! C(o=-30!,f=-26!) USER MOD Single : A 10 SER OG : rot 150:sc= -0.566! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.675 -3.981 -2.052 1.00 0.00 N ATOM 49 CA ASP A 4 1.565 -3.423 -1.008 1.00 0.00 C ATOM 50 C ASP A 4 3.009 -3.434 -1.489 1.00 0.00 C ATOM 51 O ASP A 4 3.877 -4.013 -0.866 1.00 0.00 O ATOM 52 CB ASP A 4 1.384 -4.305 0.216 1.00 0.00 C ATOM 53 CG ASP A 4 -0.058 -4.207 0.714 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.952 -4.198 -0.116 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.243 -4.130 1.916 1.00 0.00 O ATOM 0 HA ASP A 4 1.319 -2.387 -0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.624 -5.339 -0.031 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.072 -3.997 1.003 1.00 0.00 H new ATOM 60 N PRO A 5 3.211 -2.756 -2.578 1.00 0.00 N ATOM 61 CA PRO A 5 4.563 -2.634 -3.165 1.00 0.00 C ATOM 62 C PRO A 5 5.465 -1.890 -2.171 1.00 0.00 C ATOM 63 O PRO A 5 5.784 -2.425 -1.130 1.00 0.00 O ATOM 64 CB PRO A 5 4.312 -1.841 -4.455 1.00 0.00 C ATOM 65 CG PRO A 5 3.034 -1.108 -4.195 1.00 0.00 C ATOM 66 CD PRO A 5 2.204 -2.038 -3.362 1.00 0.00 C ATOM 0 HA PRO A 5 5.066 -3.578 -3.375 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.130 -1.152 -4.664 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.223 -2.502 -5.317 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.219 -0.170 -3.671 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.528 -0.858 -5.127 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.506 -1.496 -2.724 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.613 -2.715 -3.979 1.00 0.00 H new ATOM 74 N CYS A 6 5.847 -0.666 -2.459 1.00 0.00 N ATOM 75 CA CYS A 6 6.705 0.112 -1.510 1.00 0.00 C ATOM 76 C CYS A 6 7.617 -0.861 -0.722 1.00 0.00 C ATOM 77 O CYS A 6 8.045 -1.845 -1.293 1.00 0.00 O ATOM 78 CB CYS A 6 5.672 0.860 -0.658 1.00 0.00 C ATOM 79 SG CYS A 6 4.733 -0.309 0.354 1.00 0.00 S ATOM 0 H CYS A 6 5.599 -0.171 -3.316 1.00 0.00 H new ATOM 0 HA CYS A 6 7.403 0.813 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.174 1.585 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.995 1.420 -1.303 1.00 0.00 H new ATOM 0 HG CYS A 6 3.461 -0.078 0.216 1.00 0.00 H new ATOM 84 N PRO A 7 7.902 -0.610 0.539 1.00 0.00 N ATOM 85 CA PRO A 7 8.756 -1.532 1.291 1.00 0.00 C ATOM 86 C PRO A 7 7.866 -2.504 2.048 1.00 0.00 C ATOM 87 O PRO A 7 8.265 -3.106 3.024 1.00 0.00 O ATOM 88 CB PRO A 7 9.491 -0.620 2.251 1.00 0.00 C ATOM 89 CG PRO A 7 8.601 0.567 2.427 1.00 0.00 C ATOM 90 CD PRO A 7 7.499 0.493 1.398 1.00 0.00 C ATOM 0 HA PRO A 7 9.436 -2.121 0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.676 -1.118 3.203 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.462 -0.328 1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.181 0.580 3.433 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.170 1.489 2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.530 0.306 1.862 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.410 1.424 0.839 1.00 0.00 H new ATOM 98 N CYS A 8 6.645 -2.639 1.612 1.00 0.00 N ATOM 99 CA CYS A 8 5.711 -3.547 2.316 1.00 0.00 C ATOM 100 C CYS A 8 5.793 -4.955 1.725 1.00 0.00 C ATOM 101 O CYS A 8 5.998 -5.925 2.428 1.00 0.00 O ATOM 102 CB CYS A 8 4.317 -2.961 2.093 1.00 0.00 C ATOM 103 SG CYS A 8 4.063 -1.557 3.204 1.00 0.00 S ATOM 0 H CYS A 8 6.258 -2.159 0.800 1.00 0.00 H new ATOM 0 HA CYS A 8 5.950 -3.627 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.207 -2.642 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.558 -3.722 2.274 1.00 0.00 H new ATOM 0 HG CYS A 8 4.140 -0.449 2.528 1.00 0.00 H new ATOM 108 N GLY A 9 5.627 -5.077 0.433 1.00 0.00 N ATOM 109 CA GLY A 9 5.689 -6.427 -0.198 1.00 0.00 C ATOM 110 C GLY A 9 4.627 -7.328 0.433 1.00 0.00 C ATOM 111 O GLY A 9 4.939 -8.319 1.063 1.00 0.00 O ATOM 0 H GLY A 9 5.452 -4.304 -0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.523 -6.347 -1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.679 -6.861 -0.060 1.00 0.00 H new ATOM 115 N SER A 10 3.376 -6.986 0.288 1.00 0.00 N ATOM 116 CA SER A 10 2.313 -7.810 0.895 1.00 0.00 C ATOM 117 C SER A 10 0.927 -7.363 0.404 1.00 0.00 C ATOM 118 O SER A 10 0.718 -7.105 -0.772 1.00 0.00 O ATOM 119 CB SER A 10 2.470 -7.536 2.379 1.00 0.00 C ATOM 120 OG SER A 10 1.735 -6.368 2.725 1.00 0.00 O ATOM 0 H SER A 10 3.051 -6.168 -0.227 1.00 0.00 H new ATOM 0 HA SER A 10 2.393 -8.867 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.113 -8.388 2.957 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.523 -7.403 2.626 1.00 0.00 H new ATOM 0 HG SER A 10 1.426 -6.438 3.652 1.00 0.00 H new ATOM 126 N GLY A 11 -0.012 -7.252 1.302 1.00 0.00 N ATOM 127 CA GLY A 11 -1.385 -6.818 0.917 1.00 0.00 C ATOM 128 C GLY A 11 -2.006 -5.973 2.037 1.00 0.00 C ATOM 129 O GLY A 11 -1.714 -6.159 3.201 1.00 0.00 O ATOM 0 H GLY A 11 0.114 -7.445 2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.346 -6.240 -0.006 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.009 -7.690 0.721 1.00 0.00 H new ATOM 133 N LYS A 12 -2.865 -5.050 1.686 1.00 0.00 N ATOM 134 CA LYS A 12 -3.529 -4.186 2.715 1.00 0.00 C ATOM 135 C LYS A 12 -2.528 -3.249 3.395 1.00 0.00 C ATOM 136 O LYS A 12 -2.624 -2.040 3.302 1.00 0.00 O ATOM 137 CB LYS A 12 -4.129 -5.160 3.735 1.00 0.00 C ATOM 138 CG LYS A 12 -4.862 -6.288 3.005 1.00 0.00 C ATOM 139 CD LYS A 12 -5.174 -7.418 3.988 1.00 0.00 C ATOM 140 CE LYS A 12 -5.876 -6.843 5.220 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.740 -7.948 5.721 1.00 0.00 N ATOM 0 H LYS A 12 -3.138 -4.855 0.723 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.284 -3.544 2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.341 -5.573 4.364 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.819 -4.632 4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.785 -5.910 2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.249 -6.664 2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.808 -8.165 3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.254 -7.922 4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.155 -6.532 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.468 -5.964 4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.255 -7.630 6.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.421 -8.219 4.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.149 -8.768 5.964 1.00 0.00 H new ATOM 155 N LYS A 13 -1.593 -3.811 4.094 1.00 0.00 N ATOM 156 CA LYS A 13 -0.568 -2.997 4.825 1.00 0.00 C ATOM 157 C LYS A 13 -0.224 -1.719 4.074 1.00 0.00 C ATOM 158 O LYS A 13 0.074 -0.697 4.660 1.00 0.00 O ATOM 159 CB LYS A 13 0.652 -3.912 4.930 1.00 0.00 C ATOM 160 CG LYS A 13 1.860 -3.119 5.433 1.00 0.00 C ATOM 161 CD LYS A 13 1.970 -3.268 6.950 1.00 0.00 C ATOM 162 CE LYS A 13 1.769 -1.901 7.608 1.00 0.00 C ATOM 163 NZ LYS A 13 0.962 -2.176 8.831 1.00 0.00 N ATOM 0 H LYS A 13 -1.485 -4.820 4.198 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.932 -2.674 5.800 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.440 -4.738 5.610 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.874 -4.349 3.956 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.770 -3.480 4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.755 -2.067 5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.222 -3.973 7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.946 -3.673 7.217 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.724 -1.440 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.251 -1.214 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.783 -1.285 9.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.056 -2.608 8.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.483 -2.827 9.452 1.00 0.00 H new ATOM 177 N TYR A 14 -0.268 -1.770 2.793 1.00 0.00 N ATOM 178 CA TYR A 14 0.049 -0.566 1.987 1.00 0.00 C ATOM 179 C TYR A 14 -1.003 0.504 2.217 1.00 0.00 C ATOM 180 O TYR A 14 -0.701 1.620 2.579 1.00 0.00 O ATOM 181 CB TYR A 14 -0.025 -1.059 0.567 1.00 0.00 C ATOM 182 CG TYR A 14 0.598 -0.046 -0.369 1.00 0.00 C ATOM 183 CD1 TYR A 14 -0.148 1.053 -0.816 1.00 0.00 C ATOM 184 CD2 TYR A 14 1.922 -0.208 -0.794 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.430 1.986 -1.686 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.498 0.723 -1.663 1.00 0.00 C ATOM 187 CZ TYR A 14 1.753 1.820 -2.110 1.00 0.00 C ATOM 188 OH TYR A 14 2.324 2.735 -2.969 1.00 0.00 O ATOM 0 H TYR A 14 -0.512 -2.600 2.253 1.00 0.00 H new ATOM 0 HA TYR A 14 1.015 -0.127 2.238 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.493 -2.014 0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.064 -1.232 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.169 1.181 -0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.499 -1.054 -0.450 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.145 2.833 -2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.519 0.596 -1.990 1.00 0.00 H new ATOM 0 HH TYR A 14 3.248 2.470 -3.162 1.00 0.00 H new ATOM 198 N LYS A 15 -2.242 0.168 2.016 1.00 0.00 N ATOM 199 CA LYS A 15 -3.313 1.166 2.233 1.00 0.00 C ATOM 200 C LYS A 15 -3.036 1.909 3.539 1.00 0.00 C ATOM 201 O LYS A 15 -3.149 3.116 3.622 1.00 0.00 O ATOM 202 CB LYS A 15 -4.603 0.354 2.334 1.00 0.00 C ATOM 203 CG LYS A 15 -5.319 0.368 0.984 1.00 0.00 C ATOM 204 CD LYS A 15 -6.663 1.079 1.133 1.00 0.00 C ATOM 205 CE LYS A 15 -7.719 0.077 1.601 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.352 -0.425 0.350 1.00 0.00 N ATOM 0 H LYS A 15 -2.557 -0.753 1.711 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.375 1.907 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.378 -0.671 2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.250 0.772 3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.706 0.876 0.240 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.471 -0.651 0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.577 1.895 1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.961 1.520 0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.268 -0.736 2.169 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.453 0.552 2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.089 -1.119 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.779 0.370 -0.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.630 -0.878 -0.247 1.00 0.00 H new ATOM 220 N GLN A 16 -2.650 1.185 4.553 1.00 0.00 N ATOM 221 CA GLN A 16 -2.341 1.826 5.861 1.00 0.00 C ATOM 222 C GLN A 16 -0.938 2.438 5.816 1.00 0.00 C ATOM 223 O GLN A 16 -0.605 3.318 6.585 1.00 0.00 O ATOM 224 CB GLN A 16 -2.382 0.691 6.893 1.00 0.00 C ATOM 225 CG GLN A 16 -3.592 -0.221 6.648 1.00 0.00 C ATOM 226 CD GLN A 16 -4.679 0.089 7.678 1.00 0.00 C ATOM 227 OE1 GLN A 16 -4.764 1.192 8.178 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.522 -0.848 8.021 1.00 0.00 N ATOM 0 H GLN A 16 -2.535 0.172 4.531 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.045 2.622 6.104 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.463 0.108 6.836 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.433 1.109 7.899 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.977 -0.069 5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.294 -1.267 6.721 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.452 -1.775 7.602 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.250 -0.652 8.708 1.00 0.00 H new ATOM 237 N CYS A 17 -0.107 1.963 4.925 1.00 0.00 N ATOM 238 CA CYS A 17 1.285 2.499 4.831 1.00 0.00 C ATOM 239 C CYS A 17 1.397 3.540 3.711 1.00 0.00 C ATOM 240 O CYS A 17 1.682 4.697 3.952 1.00 0.00 O ATOM 241 CB CYS A 17 2.151 1.275 4.512 1.00 0.00 C ATOM 242 SG CYS A 17 3.902 1.731 4.575 1.00 0.00 S ATOM 0 H CYS A 17 -0.332 1.226 4.257 1.00 0.00 H new ATOM 0 HA CYS A 17 1.592 3.000 5.749 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.947 0.478 5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.901 0.889 3.524 1.00 0.00 H new ATOM 0 HG CYS A 17 4.624 0.742 4.139 1.00 0.00 H new ATOM 247 N HIS A 18 1.191 3.133 2.488 1.00 0.00 N ATOM 248 CA HIS A 18 1.301 4.087 1.346 1.00 0.00 C ATOM 249 C HIS A 18 -0.077 4.392 0.746 1.00 0.00 C ATOM 250 O HIS A 18 -0.178 5.017 -0.292 1.00 0.00 O ATOM 251 CB HIS A 18 2.154 3.351 0.318 1.00 0.00 C ATOM 252 CG HIS A 18 3.554 3.203 0.820 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.577 4.050 0.433 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.116 2.288 1.658 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.701 3.623 1.036 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.475 2.549 1.799 1.00 0.00 N ATOM 0 H HIS A 18 0.950 2.176 2.229 1.00 0.00 H new ATOM 0 HA HIS A 18 1.728 5.041 1.656 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.727 2.369 0.116 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.154 3.899 -0.625 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.494 4.850 -0.194 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.586 1.481 2.141 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.667 4.091 0.918 1.00 0.00 H new ATOM 264 N GLY A 19 -1.138 3.953 1.368 1.00 0.00 N ATOM 265 CA GLY A 19 -2.485 4.225 0.796 1.00 0.00 C ATOM 266 C GLY A 19 -2.823 5.705 0.966 1.00 0.00 C ATOM 267 O GLY A 19 -3.107 6.402 0.014 1.00 0.00 O ATOM 0 H GLY A 19 -1.130 3.423 2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.504 3.956 -0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.234 3.611 1.295 1.00 0.00 H new