USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 91 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 8 TYR OH : rot -103:sc= 1.22 USER MOD Set 1.2: A 17 SER OG : rot 18:sc= 0.987 USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= 0.0735 USER MOD Single : A 10 ASN : amide:sc= -0.506 K(o=-0.51,f=-3.8!) USER MOD Single : A 12 SER OG : rot -36:sc= 0.00814 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.270 -2.202 3.237 1.00 0.29 N ATOM 61 CA CYS A 4 -6.221 -1.080 3.244 1.00 0.21 C ATOM 62 C CYS A 4 -5.767 0.184 2.495 1.00 0.27 C ATOM 63 O CYS A 4 -4.833 0.174 1.696 1.00 0.48 O ATOM 64 CB CYS A 4 -6.670 -0.747 4.656 1.00 0.29 C ATOM 65 SG CYS A 4 -7.875 -1.951 5.291 1.00 0.59 S ATOM 0 HA CYS A 4 -7.071 -1.446 2.668 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.802 -0.721 5.315 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -7.112 0.249 4.670 1.00 0.29 H new ATOM 0 HG CYS A 4 -8.223 -1.621 6.499 1.00 0.59 H new ATOM 70 N CYS A 5 -6.496 1.266 2.714 1.00 0.22 N ATOM 71 CA CYS A 5 -6.352 2.456 1.917 1.00 0.27 C ATOM 72 C CYS A 5 -5.545 3.521 2.642 1.00 0.22 C ATOM 73 O CYS A 5 -5.699 3.734 3.845 1.00 0.33 O ATOM 74 CB CYS A 5 -7.748 2.940 1.556 1.00 0.44 C ATOM 75 SG CYS A 5 -8.867 3.143 2.977 1.00 1.14 S ATOM 0 H CYS A 5 -7.200 1.336 3.449 1.00 0.22 H new ATOM 0 HA CYS A 5 -5.793 2.236 1.007 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -7.665 3.894 1.036 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -8.194 2.233 0.856 1.00 0.44 H new ATOM 0 HG CYS A 5 -10.026 3.560 2.561 1.00 1.14 H new ATOM 80 N GLY A 6 -4.671 4.169 1.898 1.00 0.26 N ATOM 81 CA GLY A 6 -3.749 5.117 2.473 1.00 0.27 C ATOM 82 C GLY A 6 -2.353 4.850 1.972 1.00 0.25 C ATOM 83 O GLY A 6 -2.179 4.455 0.822 1.00 0.44 O ATOM 0 H GLY A 6 -4.583 4.053 0.889 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -4.049 6.132 2.213 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.773 5.046 3.560 1.00 0.27 H new ATOM 87 N CYS A 7 -1.363 5.035 2.821 1.00 0.19 N ATOM 88 CA CYS A 7 0.014 4.766 2.445 1.00 0.18 C ATOM 89 C CYS A 7 0.607 3.685 3.341 1.00 0.15 C ATOM 90 O CYS A 7 0.592 3.805 4.569 1.00 0.17 O ATOM 91 CB CYS A 7 0.847 6.045 2.535 1.00 0.21 C ATOM 92 SG CYS A 7 0.254 7.395 1.461 1.00 1.24 S ATOM 0 H CYS A 7 -1.484 5.371 3.777 1.00 0.19 H new ATOM 0 HA CYS A 7 0.030 4.411 1.415 1.00 0.18 H new ATOM 0 HB2 CYS A 7 0.851 6.392 3.568 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.879 5.813 2.273 1.00 0.21 H new ATOM 97 N TYR A 8 1.103 2.618 2.729 1.00 0.16 N ATOM 98 CA TYR A 8 1.738 1.546 3.468 1.00 0.15 C ATOM 99 C TYR A 8 3.105 1.230 2.884 1.00 0.14 C ATOM 100 O TYR A 8 3.381 1.538 1.726 1.00 0.13 O ATOM 101 CB TYR A 8 0.866 0.282 3.469 1.00 0.17 C ATOM 102 CG TYR A 8 0.285 -0.117 2.125 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.105 -0.259 1.019 1.00 0.30 C ATOM 104 CD2 TYR A 8 -1.075 -0.326 1.957 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.595 -0.609 -0.212 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.598 -0.680 0.727 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.804 -0.873 -0.317 1.00 0.32 C ATOM 108 OH TYR A 8 -1.267 -1.171 -1.580 1.00 0.41 O ATOM 0 H TYR A 8 1.075 2.476 1.719 1.00 0.16 H new ATOM 0 HA TYR A 8 1.861 1.881 4.498 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.462 -0.548 3.847 1.00 0.17 H new ATOM 0 HB3 TYR A 8 0.044 0.430 4.170 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.167 -0.092 1.123 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.738 -0.210 2.802 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.238 -0.682 -1.077 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.665 -0.801 0.615 1.00 0.41 H new ATOM 0 HH TYR A 8 -1.719 -0.387 -1.956 1.00 0.41 H new ATOM 118 N TRP A 9 3.961 0.621 3.685 1.00 0.16 N ATOM 119 CA TRP A 9 5.255 0.191 3.201 1.00 0.15 C ATOM 120 C TRP A 9 5.134 -1.192 2.584 1.00 0.18 C ATOM 121 O TRP A 9 5.092 -2.201 3.291 1.00 0.26 O ATOM 122 CB TRP A 9 6.300 0.178 4.319 1.00 0.18 C ATOM 123 CG TRP A 9 7.656 -0.223 3.828 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.185 -1.480 3.819 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.650 0.636 3.258 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.440 -1.458 3.270 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.751 -0.170 2.923 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.716 2.008 2.999 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.902 0.350 2.339 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.858 2.522 2.420 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.936 1.696 2.096 1.00 0.33 C ATOM 0 H TRP A 9 3.783 0.415 4.668 1.00 0.16 H new ATOM 0 HA TRP A 9 5.589 0.903 2.446 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.358 1.169 4.770 1.00 0.18 H new ATOM 0 HB3 TRP A 9 5.982 -0.510 5.102 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.687 -2.364 4.190 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.045 -2.269 3.141 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.887 2.655 3.248 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.738 -0.286 2.087 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.919 3.580 2.214 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.816 2.129 1.644 1.00 0.33 H new ATOM 142 N ASN A 10 5.058 -1.238 1.267 1.00 0.27 N ATOM 143 CA ASN A 10 4.986 -2.500 0.563 1.00 0.36 C ATOM 144 C ASN A 10 6.387 -2.970 0.187 1.00 0.34 C ATOM 145 O ASN A 10 6.885 -2.665 -0.897 1.00 0.36 O ATOM 146 CB ASN A 10 4.118 -2.363 -0.694 1.00 0.45 C ATOM 147 CG ASN A 10 3.839 -3.695 -1.372 1.00 0.58 C ATOM 148 OD1 ASN A 10 4.620 -4.640 -1.275 1.00 0.93 O ATOM 149 ND2 ASN A 10 2.722 -3.779 -2.074 1.00 1.46 N ATOM 0 H ASN A 10 5.045 -0.415 0.665 1.00 0.27 H new ATOM 0 HA ASN A 10 4.530 -3.240 1.220 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.172 -1.893 -0.426 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.615 -1.699 -1.401 1.00 0.45 H new ATOM 0 HD21 ASN A 10 2.486 -4.647 -2.556 1.00 1.46 H new ATOM 0 HD22 ASN A 10 2.096 -2.976 -2.134 1.00 1.46 H new ATOM 156 N GLY A 11 7.012 -3.708 1.101 1.00 0.37 N ATOM 157 CA GLY A 11 8.275 -4.377 0.824 1.00 0.42 C ATOM 158 C GLY A 11 9.458 -3.450 0.616 1.00 0.42 C ATOM 159 O GLY A 11 10.318 -3.329 1.490 1.00 0.45 O ATOM 0 H GLY A 11 6.659 -3.857 2.046 1.00 0.37 H new ATOM 0 HA2 GLY A 11 8.501 -5.051 1.650 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.155 -4.994 -0.067 1.00 0.42 H new ATOM 163 N SER A 12 9.519 -2.808 -0.541 1.00 0.46 N ATOM 164 CA SER A 12 10.686 -2.029 -0.913 1.00 0.55 C ATOM 165 C SER A 12 10.384 -0.530 -0.935 1.00 0.38 C ATOM 166 O SER A 12 11.302 0.286 -0.911 1.00 0.42 O ATOM 167 CB SER A 12 11.203 -2.490 -2.282 1.00 0.81 C ATOM 168 OG SER A 12 12.478 -1.937 -2.574 1.00 1.75 O ATOM 0 H SER A 12 8.773 -2.812 -1.237 1.00 0.46 H new ATOM 0 HA SER A 12 11.456 -2.195 -0.159 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.265 -3.578 -2.300 1.00 0.81 H new ATOM 0 HB3 SER A 12 10.493 -2.198 -3.056 1.00 0.81 H new ATOM 0 HG SER A 12 12.530 -1.027 -2.213 1.00 1.75 H new ATOM 174 N LYS A 13 9.108 -0.162 -0.973 1.00 0.29 N ATOM 175 CA LYS A 13 8.735 1.249 -1.058 1.00 0.22 C ATOM 176 C LYS A 13 7.420 1.534 -0.352 1.00 0.18 C ATOM 177 O LYS A 13 6.617 0.633 -0.110 1.00 0.25 O ATOM 178 CB LYS A 13 8.622 1.691 -2.513 1.00 0.37 C ATOM 179 CG LYS A 13 9.964 1.989 -3.161 1.00 1.27 C ATOM 180 CD LYS A 13 9.798 2.432 -4.592 1.00 1.66 C ATOM 181 CE LYS A 13 9.071 3.763 -4.696 1.00 1.63 C ATOM 182 NZ LYS A 13 8.897 4.189 -6.110 1.00 2.66 N ATOM 0 H LYS A 13 8.321 -0.811 -0.947 1.00 0.29 H new ATOM 0 HA LYS A 13 9.525 1.812 -0.560 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.117 0.911 -3.083 1.00 0.37 H new ATOM 0 HB3 LYS A 13 7.996 2.581 -2.567 1.00 0.37 H new ATOM 0 HG2 LYS A 13 10.478 2.766 -2.595 1.00 1.27 H new ATOM 0 HG3 LYS A 13 10.593 1.099 -3.125 1.00 1.27 H new ATOM 0 HD2 LYS A 13 10.778 2.517 -5.061 1.00 1.66 H new ATOM 0 HD3 LYS A 13 9.245 1.673 -5.145 1.00 1.66 H new ATOM 0 HE2 LYS A 13 8.095 3.682 -4.218 1.00 1.63 H new ATOM 0 HE3 LYS A 13 9.629 4.525 -4.153 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 8.397 5.101 -6.139 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 9.829 4.291 -6.559 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 8.342 3.474 -6.622 1.00 2.66 H new ATOM 196 N ASP A 14 7.218 2.803 -0.027 1.00 0.17 N ATOM 197 CA ASP A 14 5.965 3.268 0.544 1.00 0.19 C ATOM 198 C ASP A 14 4.974 3.520 -0.581 1.00 0.22 C ATOM 199 O ASP A 14 5.174 4.402 -1.422 1.00 0.30 O ATOM 200 CB ASP A 14 6.191 4.542 1.363 1.00 0.32 C ATOM 201 CG ASP A 14 4.910 5.112 1.944 1.00 1.10 C ATOM 202 OD1 ASP A 14 4.366 4.523 2.901 1.00 1.72 O ATOM 203 OD2 ASP A 14 4.463 6.176 1.469 1.00 1.85 O ATOM 0 H ASP A 14 7.916 3.536 -0.152 1.00 0.17 H new ATOM 0 HA ASP A 14 5.564 2.508 1.215 1.00 0.19 H new ATOM 0 HB2 ASP A 14 6.886 4.327 2.174 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.662 5.294 0.731 1.00 0.32 H new ATOM 208 N VAL A 15 3.916 2.736 -0.601 1.00 0.23 N ATOM 209 CA VAL A 15 2.974 2.740 -1.695 1.00 0.29 C ATOM 210 C VAL A 15 1.596 3.107 -1.188 1.00 0.25 C ATOM 211 O VAL A 15 1.024 2.423 -0.342 1.00 0.26 O ATOM 212 CB VAL A 15 2.912 1.361 -2.390 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.910 1.377 -3.535 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.288 0.947 -2.891 1.00 0.44 C ATOM 0 H VAL A 15 3.687 2.078 0.144 1.00 0.23 H new ATOM 0 HA VAL A 15 3.311 3.478 -2.423 1.00 0.29 H new ATOM 0 HB VAL A 15 2.580 0.628 -1.655 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.884 0.396 -4.009 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.920 1.620 -3.149 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.208 2.126 -4.268 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.221 -0.026 -3.377 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.652 1.685 -3.606 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.978 0.886 -2.050 1.00 0.44 H new ATOM 224 N CYS A 16 1.090 4.213 -1.670 1.00 0.26 N ATOM 225 CA CYS A 16 -0.263 4.622 -1.338 1.00 0.25 C ATOM 226 C CYS A 16 -1.242 4.113 -2.385 1.00 0.31 C ATOM 227 O CYS A 16 -0.908 4.015 -3.566 1.00 0.46 O ATOM 228 CB CYS A 16 -0.373 6.139 -1.234 1.00 0.32 C ATOM 229 SG CYS A 16 1.017 6.933 -0.362 1.00 1.10 S ATOM 0 H CYS A 16 1.588 4.849 -2.293 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.510 4.189 -0.368 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.443 6.556 -2.239 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -1.301 6.390 -0.720 1.00 0.32 H new ATOM 234 N SER A 17 -2.445 3.795 -1.933 1.00 0.29 N ATOM 235 CA SER A 17 -3.506 3.292 -2.797 1.00 0.40 C ATOM 236 C SER A 17 -4.768 3.037 -1.979 1.00 0.25 C ATOM 237 O SER A 17 -4.708 2.881 -0.756 1.00 0.28 O ATOM 238 CB SER A 17 -3.069 2.009 -3.511 1.00 0.60 C ATOM 239 OG SER A 17 -2.574 1.051 -2.592 1.00 1.05 O ATOM 0 H SER A 17 -2.716 3.878 -0.953 1.00 0.29 H new ATOM 0 HA SER A 17 -3.718 4.046 -3.555 1.00 0.40 H new ATOM 0 HB2 SER A 17 -3.913 1.589 -4.058 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.298 2.243 -4.245 1.00 0.60 H new ATOM 0 HG SER A 17 -2.870 1.282 -1.687 1.00 1.05 H new ATOM 245 N GLN A 18 -5.907 3.002 -2.648 1.00 0.37 N ATOM 246 CA GLN A 18 -7.179 2.832 -1.973 1.00 0.29 C ATOM 247 C GLN A 18 -7.630 1.374 -2.000 1.00 0.32 C ATOM 248 O GLN A 18 -8.478 0.981 -2.797 1.00 0.36 O ATOM 249 CB GLN A 18 -8.222 3.743 -2.608 1.00 0.31 C ATOM 250 CG GLN A 18 -7.897 5.204 -2.427 1.00 0.43 C ATOM 251 CD GLN A 18 -8.875 6.123 -3.128 1.00 0.79 C ATOM 252 OE1 GLN A 18 -9.874 6.545 -2.546 1.00 1.56 O ATOM 253 NE2 GLN A 18 -8.596 6.439 -4.382 1.00 1.51 N ATOM 0 H GLN A 18 -5.976 3.090 -3.662 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.059 3.111 -0.926 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.296 3.519 -3.672 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.198 3.534 -2.170 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.887 5.438 -1.363 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.893 5.396 -2.805 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -7.757 6.067 -4.827 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -9.220 7.054 -4.904 1.00 1.51 H new