USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=6 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 180:sc= 0 USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 4 CYS SG : rot 180:sc= 0.0519 USER MOD Single : A 5 CYS SG : rot 180:sc= -1.68! USER MOD Single : A 10 ASN : amide:sc=0.000666 X(o=0.00067,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00753 USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 1.19 (180deg=1.18) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.183 -1.810 3.254 1.00 0.29 N ATOM 61 CA CYS A 4 -6.229 -0.770 3.322 1.00 0.21 C ATOM 62 C CYS A 4 -5.939 0.454 2.437 1.00 0.27 C ATOM 63 O CYS A 4 -5.154 0.416 1.492 1.00 0.48 O ATOM 64 CB CYS A 4 -6.435 -0.298 4.764 1.00 0.29 C ATOM 65 SG CYS A 4 -8.188 -0.184 5.277 1.00 0.59 S ATOM 0 HA CYS A 4 -7.134 -1.244 2.942 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.916 -0.982 5.435 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -5.969 0.680 4.884 1.00 0.29 H new ATOM 0 HG CYS A 4 -8.254 0.221 6.511 1.00 0.59 H new ATOM 70 N CYS A 5 -6.607 1.542 2.752 1.00 0.22 N ATOM 71 CA CYS A 5 -6.377 2.801 2.077 1.00 0.27 C ATOM 72 C CYS A 5 -5.422 3.663 2.888 1.00 0.22 C ATOM 73 O CYS A 5 -5.321 3.520 4.110 1.00 0.33 O ATOM 74 CB CYS A 5 -7.697 3.531 1.895 1.00 0.44 C ATOM 75 SG CYS A 5 -8.866 2.689 0.780 1.00 1.14 S ATOM 0 H CYS A 5 -7.321 1.580 3.479 1.00 0.22 H new ATOM 0 HA CYS A 5 -5.934 2.604 1.101 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.168 3.656 2.870 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -7.497 4.530 1.507 1.00 0.44 H new ATOM 0 HG CYS A 5 -9.960 3.386 0.691 1.00 1.14 H new ATOM 80 N GLY A 6 -4.710 4.532 2.198 1.00 0.26 N ATOM 81 CA GLY A 6 -3.671 5.312 2.821 1.00 0.27 C ATOM 82 C GLY A 6 -2.346 4.997 2.180 1.00 0.25 C ATOM 83 O GLY A 6 -2.282 4.816 0.965 1.00 0.44 O ATOM 0 H GLY A 6 -4.836 4.713 1.202 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.891 6.375 2.720 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.630 5.095 3.888 1.00 0.27 H new ATOM 87 N CYS A 7 -1.295 4.903 2.972 1.00 0.19 N ATOM 88 CA CYS A 7 -0.009 4.502 2.440 1.00 0.18 C ATOM 89 C CYS A 7 0.666 3.521 3.383 1.00 0.15 C ATOM 90 O CYS A 7 0.715 3.735 4.594 1.00 0.17 O ATOM 91 CB CYS A 7 0.889 5.711 2.201 1.00 0.21 C ATOM 92 SG CYS A 7 2.199 5.418 0.969 1.00 1.24 S ATOM 0 H CYS A 7 -1.306 5.096 3.973 1.00 0.19 H new ATOM 0 HA CYS A 7 -0.177 4.013 1.481 1.00 0.18 H new ATOM 0 HB2 CYS A 7 0.275 6.550 1.873 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.349 6.003 3.145 1.00 0.21 H new ATOM 97 N TYR A 8 1.173 2.443 2.815 1.00 0.16 N ATOM 98 CA TYR A 8 1.802 1.382 3.575 1.00 0.15 C ATOM 99 C TYR A 8 3.148 1.030 2.979 1.00 0.14 C ATOM 100 O TYR A 8 3.419 1.335 1.820 1.00 0.13 O ATOM 101 CB TYR A 8 0.912 0.142 3.597 1.00 0.17 C ATOM 102 CG TYR A 8 0.370 -0.268 2.243 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.183 -0.841 1.273 1.00 0.30 C ATOM 104 CD2 TYR A 8 -0.967 -0.087 1.947 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.668 -1.214 0.048 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.488 -0.456 0.729 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.669 -1.017 -0.219 1.00 0.32 C ATOM 108 OH TYR A 8 -1.187 -1.380 -1.438 1.00 0.41 O ATOM 0 H TYR A 8 1.159 2.279 1.808 1.00 0.16 H new ATOM 0 HA TYR A 8 1.946 1.735 4.596 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.480 -0.690 4.014 1.00 0.17 H new ATOM 0 HB3 TYR A 8 0.074 0.324 4.270 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.231 -0.997 1.480 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.617 0.354 2.688 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.310 -1.658 -0.698 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.537 -0.305 0.519 1.00 0.41 H new ATOM 0 HH TYR A 8 -2.145 -1.174 -1.461 1.00 0.41 H new ATOM 118 N TRP A 9 3.988 0.388 3.764 1.00 0.16 N ATOM 119 CA TRP A 9 5.291 -0.016 3.278 1.00 0.15 C ATOM 120 C TRP A 9 5.226 -1.445 2.767 1.00 0.18 C ATOM 121 O TRP A 9 5.250 -2.394 3.551 1.00 0.26 O ATOM 122 CB TRP A 9 6.360 0.098 4.367 1.00 0.18 C ATOM 123 CG TRP A 9 7.722 -0.270 3.865 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.281 -1.513 3.860 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.686 0.608 3.279 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.529 -1.467 3.294 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.805 -0.172 2.936 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.714 1.978 3.009 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.935 0.374 2.335 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.835 2.517 2.415 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.930 1.718 2.085 1.00 0.33 C ATOM 0 H TRP A 9 3.795 0.136 4.733 1.00 0.16 H new ATOM 0 HA TRP A 9 5.570 0.655 2.466 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.379 1.119 4.749 1.00 0.18 H new ATOM 0 HB3 TRP A 9 6.095 -0.550 5.202 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.809 -2.405 4.246 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.150 -2.265 3.161 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.871 2.605 3.261 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.784 -0.241 2.076 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.866 3.575 2.202 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.794 2.172 1.621 1.00 0.33 H new ATOM 142 N ASN A 10 5.112 -1.599 1.461 1.00 0.27 N ATOM 143 CA ASN A 10 5.112 -2.923 0.866 1.00 0.36 C ATOM 144 C ASN A 10 6.493 -3.255 0.316 1.00 0.34 C ATOM 145 O ASN A 10 6.793 -2.983 -0.852 1.00 0.36 O ATOM 146 CB ASN A 10 4.065 -3.015 -0.248 1.00 0.45 C ATOM 147 CG ASN A 10 3.845 -4.439 -0.729 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.021 -5.165 -0.180 1.00 0.93 O ATOM 149 ND2 ASN A 10 4.568 -4.845 -1.760 1.00 1.46 N ATOM 0 H ASN A 10 5.019 -0.831 0.796 1.00 0.27 H new ATOM 0 HA ASN A 10 4.857 -3.647 1.640 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.120 -2.607 0.112 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.379 -2.396 -1.089 1.00 0.45 H new ATOM 0 HD21 ASN A 10 4.450 -5.790 -2.125 1.00 1.46 H new ATOM 0 HD22 ASN A 10 5.243 -4.213 -2.190 1.00 1.46 H new ATOM 156 N GLY A 11 7.328 -3.823 1.178 1.00 0.37 N ATOM 157 CA GLY A 11 8.613 -4.356 0.769 1.00 0.42 C ATOM 158 C GLY A 11 9.645 -3.309 0.389 1.00 0.42 C ATOM 159 O GLY A 11 10.567 -3.032 1.155 1.00 0.45 O ATOM 0 H GLY A 11 7.131 -3.925 2.174 1.00 0.37 H new ATOM 0 HA2 GLY A 11 9.014 -4.963 1.581 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.461 -5.021 -0.081 1.00 0.42 H new ATOM 163 N SER A 12 9.496 -2.734 -0.795 1.00 0.46 N ATOM 164 CA SER A 12 10.531 -1.893 -1.375 1.00 0.55 C ATOM 165 C SER A 12 10.284 -0.401 -1.148 1.00 0.38 C ATOM 166 O SER A 12 11.233 0.375 -1.030 1.00 0.42 O ATOM 167 CB SER A 12 10.629 -2.184 -2.870 1.00 0.81 C ATOM 168 OG SER A 12 9.343 -2.158 -3.477 1.00 1.75 O ATOM 0 H SER A 12 8.663 -2.836 -1.375 1.00 0.46 H new ATOM 0 HA SER A 12 11.469 -2.133 -0.874 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.276 -1.447 -3.346 1.00 0.81 H new ATOM 0 HB3 SER A 12 11.089 -3.160 -3.025 1.00 0.81 H new ATOM 0 HG SER A 12 9.430 -2.345 -4.435 1.00 1.75 H new ATOM 174 N LYS A 13 9.019 0.003 -1.093 1.00 0.29 N ATOM 175 CA LYS A 13 8.684 1.420 -1.003 1.00 0.22 C ATOM 176 C LYS A 13 7.303 1.631 -0.409 1.00 0.18 C ATOM 177 O LYS A 13 6.524 0.686 -0.254 1.00 0.25 O ATOM 178 CB LYS A 13 8.760 2.080 -2.389 1.00 0.37 C ATOM 179 CG LYS A 13 8.020 1.330 -3.486 1.00 1.27 C ATOM 180 CD LYS A 13 6.622 1.869 -3.675 1.00 1.66 C ATOM 181 CE LYS A 13 6.627 3.271 -4.266 1.00 1.63 C ATOM 182 NZ LYS A 13 5.254 3.823 -4.404 1.00 2.66 N ATOM 0 H LYS A 13 8.215 -0.624 -1.109 1.00 0.29 H new ATOM 0 HA LYS A 13 9.414 1.886 -0.341 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.355 3.089 -2.319 1.00 0.37 H new ATOM 0 HB3 LYS A 13 9.807 2.176 -2.675 1.00 0.37 H new ATOM 0 HG2 LYS A 13 8.573 1.412 -4.422 1.00 1.27 H new ATOM 0 HG3 LYS A 13 7.972 0.270 -3.236 1.00 1.27 H new ATOM 0 HD2 LYS A 13 6.062 1.202 -4.330 1.00 1.66 H new ATOM 0 HD3 LYS A 13 6.106 1.882 -2.715 1.00 1.66 H new ATOM 0 HE2 LYS A 13 7.220 3.930 -3.632 1.00 1.63 H new ATOM 0 HE3 LYS A 13 7.109 3.251 -5.243 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 5.302 4.772 -4.826 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 4.689 3.200 -5.016 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 4.808 3.883 -3.466 1.00 2.66 H new ATOM 196 N ASP A 14 7.024 2.882 -0.064 1.00 0.17 N ATOM 197 CA ASP A 14 5.712 3.280 0.423 1.00 0.19 C ATOM 198 C ASP A 14 4.706 3.219 -0.713 1.00 0.22 C ATOM 199 O ASP A 14 4.794 3.982 -1.676 1.00 0.30 O ATOM 200 CB ASP A 14 5.741 4.702 0.992 1.00 0.32 C ATOM 201 CG ASP A 14 6.637 4.850 2.204 1.00 1.10 C ATOM 202 OD1 ASP A 14 6.154 4.643 3.339 1.00 1.72 O ATOM 203 OD2 ASP A 14 7.825 5.204 2.030 1.00 1.85 O ATOM 0 H ASP A 14 7.699 3.645 -0.114 1.00 0.17 H new ATOM 0 HA ASP A 14 5.423 2.593 1.218 1.00 0.19 H new ATOM 0 HB2 ASP A 14 6.078 5.389 0.215 1.00 0.32 H new ATOM 0 HB3 ASP A 14 4.727 4.998 1.261 1.00 0.32 H new ATOM 208 N VAL A 15 3.766 2.305 -0.607 1.00 0.23 N ATOM 209 CA VAL A 15 2.748 2.142 -1.617 1.00 0.29 C ATOM 210 C VAL A 15 1.434 2.683 -1.091 1.00 0.25 C ATOM 211 O VAL A 15 0.799 2.085 -0.222 1.00 0.26 O ATOM 212 CB VAL A 15 2.565 0.663 -2.021 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.544 0.531 -3.143 1.00 0.45 C ATOM 214 CG2 VAL A 15 3.891 0.044 -2.431 1.00 0.44 C ATOM 0 H VAL A 15 3.687 1.658 0.178 1.00 0.23 H new ATOM 0 HA VAL A 15 3.064 2.692 -2.503 1.00 0.29 H new ATOM 0 HB VAL A 15 2.191 0.122 -1.152 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.432 -0.520 -3.411 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.584 0.925 -2.810 1.00 0.45 H new ATOM 0 HG13 VAL A 15 1.885 1.093 -4.013 1.00 0.45 H new ATOM 0 HG21 VAL A 15 3.735 -0.998 -2.711 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.301 0.591 -3.280 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.590 0.095 -1.596 1.00 0.44 H new ATOM 224 N CYS A 16 1.058 3.836 -1.588 1.00 0.26 N ATOM 225 CA CYS A 16 -0.213 4.440 -1.223 1.00 0.25 C ATOM 226 C CYS A 16 -1.252 4.139 -2.293 1.00 0.31 C ATOM 227 O CYS A 16 -0.946 4.170 -3.485 1.00 0.46 O ATOM 228 CB CYS A 16 -0.065 5.950 -1.047 1.00 0.32 C ATOM 229 SG CYS A 16 1.629 6.513 -0.645 1.00 1.10 S ATOM 0 H CYS A 16 1.612 4.381 -2.249 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.539 4.015 -0.274 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.388 6.442 -1.964 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -0.739 6.277 -0.255 1.00 0.32 H new ATOM 234 N SER A 17 -2.474 3.847 -1.861 1.00 0.29 N ATOM 235 CA SER A 17 -3.548 3.465 -2.775 1.00 0.40 C ATOM 236 C SER A 17 -4.860 3.267 -2.018 1.00 0.25 C ATOM 237 O SER A 17 -4.920 3.455 -0.798 1.00 0.28 O ATOM 238 CB SER A 17 -3.172 2.180 -3.516 1.00 0.60 C ATOM 239 OG SER A 17 -2.801 1.161 -2.606 1.00 1.05 O ATOM 0 H SER A 17 -2.748 3.867 -0.879 1.00 0.29 H new ATOM 0 HA SER A 17 -3.686 4.269 -3.498 1.00 0.40 H new ATOM 0 HB2 SER A 17 -4.015 1.844 -4.120 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.348 2.379 -4.201 1.00 0.60 H new ATOM 0 HG SER A 17 -2.566 0.349 -3.102 1.00 1.05 H new ATOM 245 N GLN A 18 -5.908 2.892 -2.745 1.00 0.37 N ATOM 246 CA GLN A 18 -7.218 2.677 -2.153 1.00 0.29 C ATOM 247 C GLN A 18 -7.593 1.196 -2.187 1.00 0.32 C ATOM 248 O GLN A 18 -8.252 0.724 -3.113 1.00 0.36 O ATOM 249 CB GLN A 18 -8.271 3.519 -2.875 1.00 0.31 C ATOM 250 CG GLN A 18 -7.982 5.005 -2.824 1.00 0.43 C ATOM 251 CD GLN A 18 -9.029 5.841 -3.534 1.00 0.79 C ATOM 252 OE1 GLN A 18 -9.665 5.393 -4.488 1.00 1.56 O ATOM 253 NE2 GLN A 18 -9.214 7.069 -3.071 1.00 1.51 N ATOM 0 H GLN A 18 -5.871 2.731 -3.751 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.180 2.990 -1.110 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.329 3.202 -3.916 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.247 3.329 -2.429 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.919 5.321 -1.783 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -7.008 5.195 -3.274 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -8.666 7.403 -2.278 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -9.904 7.680 -3.508 1.00 1.51 H new