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= 0.613 USER MOD Set 1.2: A 17 SER OG : rot 146:sc= 0.652 USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= -2.29! USER MOD Single : A 10 ASN : amide:sc= 0.0194 X(o=0.019,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= -0.0209 (180deg=-0.211) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.287 -2.257 3.253 1.00 0.29 N ATOM 61 CA CYS A 4 -6.286 -1.179 3.360 1.00 0.21 C ATOM 62 C CYS A 4 -5.942 0.100 2.581 1.00 0.27 C ATOM 63 O CYS A 4 -5.044 0.136 1.744 1.00 0.48 O ATOM 64 CB CYS A 4 -6.589 -0.843 4.818 1.00 0.29 C ATOM 65 SG CYS A 4 -8.303 -1.254 5.293 1.00 0.59 S ATOM 0 HA CYS A 4 -7.178 -1.586 2.884 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.897 -1.385 5.463 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -6.415 0.220 4.986 1.00 0.29 H new ATOM 0 HG CYS A 4 -8.493 -0.946 6.542 1.00 0.59 H new ATOM 70 N CYS A 5 -6.697 1.152 2.855 1.00 0.22 N ATOM 71 CA CYS A 5 -6.606 2.385 2.114 1.00 0.27 C ATOM 72 C CYS A 5 -5.757 3.392 2.866 1.00 0.22 C ATOM 73 O CYS A 5 -5.967 3.648 4.051 1.00 0.33 O ATOM 74 CB CYS A 5 -8.008 2.930 1.900 1.00 0.44 C ATOM 75 SG CYS A 5 -8.096 4.471 0.944 1.00 1.14 S ATOM 0 H CYS A 5 -7.391 1.167 3.602 1.00 0.22 H new ATOM 0 HA CYS A 5 -6.133 2.199 1.150 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.603 2.171 1.392 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -8.469 3.097 2.874 1.00 0.44 H new ATOM 0 HG CYS A 5 -9.338 4.837 0.825 1.00 1.14 H new ATOM 80 N GLY A 6 -4.793 3.944 2.161 1.00 0.26 N ATOM 81 CA GLY A 6 -3.819 4.820 2.757 1.00 0.27 C ATOM 82 C GLY A 6 -2.476 4.565 2.132 1.00 0.25 C ATOM 83 O GLY A 6 -2.411 4.042 1.017 1.00 0.44 O ATOM 0 H GLY A 6 -4.666 3.796 1.160 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -4.110 5.860 2.610 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.771 4.651 3.833 1.00 0.27 H new ATOM 87 N CYS A 7 -1.405 4.884 2.828 1.00 0.19 N ATOM 88 CA CYS A 7 -0.087 4.616 2.297 1.00 0.18 C ATOM 89 C CYS A 7 0.617 3.602 3.187 1.00 0.15 C ATOM 90 O CYS A 7 0.763 3.806 4.394 1.00 0.17 O ATOM 91 CB CYS A 7 0.744 5.901 2.198 1.00 0.21 C ATOM 92 SG CYS A 7 -0.088 7.343 1.419 1.00 1.24 S ATOM 0 H CYS A 7 -1.420 5.323 3.749 1.00 0.19 H new ATOM 0 HA CYS A 7 -0.193 4.211 1.290 1.00 0.18 H new ATOM 0 HB2 CYS A 7 1.056 6.186 3.203 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.650 5.681 1.633 1.00 0.21 H new ATOM 97 N TYR A 8 1.031 2.496 2.593 1.00 0.16 N ATOM 98 CA TYR A 8 1.678 1.433 3.331 1.00 0.15 C ATOM 99 C TYR A 8 3.056 1.151 2.766 1.00 0.14 C ATOM 100 O TYR A 8 3.349 1.486 1.619 1.00 0.13 O ATOM 101 CB TYR A 8 0.827 0.156 3.318 1.00 0.17 C ATOM 102 CG TYR A 8 0.246 -0.232 1.970 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.057 -0.432 0.863 1.00 0.30 C ATOM 104 CD2 TYR A 8 -1.121 -0.403 1.815 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.521 -0.789 -0.362 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.667 -0.759 0.599 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.842 -0.947 -0.489 1.00 0.32 C ATOM 108 OH TYR A 8 -1.380 -1.301 -1.709 1.00 0.41 O ATOM 0 H TYR A 8 0.928 2.313 1.595 1.00 0.16 H new ATOM 0 HA TYR A 8 1.785 1.762 4.365 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.438 -0.670 3.681 1.00 0.17 H new ATOM 0 HB3 TYR A 8 0.007 0.280 4.025 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.125 -0.307 0.959 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.772 -0.254 2.664 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.167 -0.943 -1.214 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.735 -0.890 0.500 1.00 0.41 H new ATOM 0 HH TYR A 8 -2.354 -1.372 -1.629 1.00 0.41 H new ATOM 118 N TRP A 9 3.904 0.548 3.573 1.00 0.16 N ATOM 119 CA TRP A 9 5.223 0.177 3.119 1.00 0.15 C ATOM 120 C TRP A 9 5.193 -1.219 2.518 1.00 0.18 C ATOM 121 O TRP A 9 5.141 -2.217 3.234 1.00 0.26 O ATOM 122 CB TRP A 9 6.240 0.235 4.258 1.00 0.18 C ATOM 123 CG TRP A 9 7.620 -0.088 3.791 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.236 -1.299 3.846 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.543 0.808 3.169 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.483 -1.217 3.287 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.699 0.069 2.870 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.505 2.163 2.835 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.805 0.640 2.252 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.604 2.727 2.222 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.738 1.967 1.936 1.00 0.33 C ATOM 0 H TRP A 9 3.702 0.306 4.543 1.00 0.16 H new ATOM 0 HA TRP A 9 5.531 0.892 2.356 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.231 1.230 4.702 1.00 0.18 H new ATOM 0 HB3 TRP A 9 5.949 -0.466 5.041 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.805 -2.194 4.269 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.144 -1.989 3.196 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.631 2.759 3.053 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.686 0.056 2.030 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.586 3.774 1.959 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.582 2.438 1.454 1.00 0.33 H new ATOM 142 N ASN A 10 5.199 -1.279 1.201 1.00 0.27 N ATOM 143 CA ASN A 10 5.238 -2.548 0.498 1.00 0.36 C ATOM 144 C ASN A 10 6.682 -2.936 0.174 1.00 0.34 C ATOM 145 O ASN A 10 7.213 -2.578 -0.882 1.00 0.36 O ATOM 146 CB ASN A 10 4.415 -2.455 -0.791 1.00 0.45 C ATOM 147 CG ASN A 10 4.218 -3.797 -1.470 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.228 -4.487 -1.226 1.00 0.93 O ATOM 149 ND2 ASN A 10 5.153 -4.178 -2.324 1.00 1.46 N ATOM 0 H ASN A 10 5.177 -0.460 0.593 1.00 0.27 H new ATOM 0 HA ASN A 10 4.809 -3.317 1.140 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.440 -2.024 -0.562 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.910 -1.774 -1.483 1.00 0.45 H new ATOM 0 HD21 ASN A 10 5.068 -5.072 -2.807 1.00 1.46 H new ATOM 0 HD22 ASN A 10 5.959 -3.578 -2.499 1.00 1.46 H new ATOM 156 N GLY A 11 7.313 -3.644 1.103 1.00 0.37 N ATOM 157 CA GLY A 11 8.616 -4.242 0.860 1.00 0.42 C ATOM 158 C GLY A 11 9.765 -3.255 0.772 1.00 0.42 C ATOM 159 O GLY A 11 10.507 -3.080 1.736 1.00 0.45 O ATOM 0 H GLY A 11 6.939 -3.818 2.036 1.00 0.37 H new ATOM 0 HA2 GLY A 11 8.828 -4.954 1.658 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.572 -4.810 -0.070 1.00 0.42 H new ATOM 163 N SER A 12 9.946 -2.644 -0.390 1.00 0.46 N ATOM 164 CA SER A 12 11.079 -1.766 -0.616 1.00 0.55 C ATOM 165 C SER A 12 10.637 -0.335 -0.923 1.00 0.38 C ATOM 166 O SER A 12 11.467 0.527 -1.216 1.00 0.42 O ATOM 167 CB SER A 12 11.917 -2.318 -1.766 1.00 0.81 C ATOM 168 OG SER A 12 12.301 -3.662 -1.515 1.00 1.75 O ATOM 0 H SER A 12 9.321 -2.742 -1.190 1.00 0.46 H new ATOM 0 HA SER A 12 11.674 -1.731 0.296 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.347 -2.266 -2.694 1.00 0.81 H new ATOM 0 HB3 SER A 12 12.805 -1.701 -1.902 1.00 0.81 H new ATOM 0 HG SER A 12 12.835 -3.995 -2.266 1.00 1.75 H new ATOM 174 N LYS A 13 9.336 -0.080 -0.848 1.00 0.29 N ATOM 175 CA LYS A 13 8.806 1.239 -1.177 1.00 0.22 C ATOM 176 C LYS A 13 7.490 1.516 -0.476 1.00 0.18 C ATOM 177 O LYS A 13 6.707 0.603 -0.206 1.00 0.25 O ATOM 178 CB LYS A 13 8.600 1.377 -2.679 1.00 0.37 C ATOM 179 CG LYS A 13 7.912 0.184 -3.310 1.00 1.27 C ATOM 180 CD LYS A 13 7.301 0.568 -4.628 1.00 1.66 C ATOM 181 CE LYS A 13 8.346 0.945 -5.664 1.00 1.63 C ATOM 182 NZ LYS A 13 9.270 -0.181 -5.971 1.00 2.66 N ATOM 0 H LYS A 13 8.633 -0.763 -0.565 1.00 0.29 H new ATOM 0 HA LYS A 13 9.543 1.965 -0.833 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.009 2.272 -2.875 1.00 0.37 H new ATOM 0 HB3 LYS A 13 9.568 1.523 -3.158 1.00 0.37 H new ATOM 0 HG2 LYS A 13 8.630 -0.623 -3.456 1.00 1.27 H new ATOM 0 HG3 LYS A 13 7.140 -0.194 -2.640 1.00 1.27 H new ATOM 0 HD2 LYS A 13 6.704 -0.263 -5.004 1.00 1.66 H new ATOM 0 HD3 LYS A 13 6.622 1.407 -4.479 1.00 1.66 H new ATOM 0 HE2 LYS A 13 7.848 1.263 -6.580 1.00 1.63 H new ATOM 0 HE3 LYS A 13 8.922 1.797 -5.302 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 9.829 0.050 -6.817 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 9.909 -0.335 -5.165 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 8.718 -1.045 -6.146 1.00 2.66 H new ATOM 196 N ASP A 14 7.262 2.786 -0.182 1.00 0.17 N ATOM 197 CA ASP A 14 5.984 3.238 0.333 1.00 0.19 C ATOM 198 C ASP A 14 5.009 3.357 -0.822 1.00 0.22 C ATOM 199 O ASP A 14 5.243 4.107 -1.772 1.00 0.30 O ATOM 200 CB ASP A 14 6.126 4.586 1.048 1.00 0.32 C ATOM 201 CG ASP A 14 4.804 5.111 1.579 1.00 1.10 C ATOM 202 OD1 ASP A 14 4.446 4.783 2.729 1.00 1.72 O ATOM 203 OD2 ASP A 14 4.129 5.877 0.857 1.00 1.85 O ATOM 0 H ASP A 14 7.954 3.527 -0.293 1.00 0.17 H new ATOM 0 HA ASP A 14 5.614 2.515 1.060 1.00 0.19 H new ATOM 0 HB2 ASP A 14 6.829 4.482 1.875 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.551 5.315 0.358 1.00 0.32 H new ATOM 208 N VAL A 15 3.935 2.605 -0.747 1.00 0.23 N ATOM 209 CA VAL A 15 2.969 2.538 -1.814 1.00 0.29 C ATOM 210 C VAL A 15 1.611 2.933 -1.281 1.00 0.25 C ATOM 211 O VAL A 15 1.066 2.290 -0.386 1.00 0.26 O ATOM 212 CB VAL A 15 2.893 1.123 -2.428 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.876 1.073 -3.557 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.261 0.678 -2.923 1.00 0.44 C ATOM 0 H VAL A 15 3.708 2.022 0.059 1.00 0.23 H new ATOM 0 HA VAL A 15 3.282 3.225 -2.600 1.00 0.29 H new ATOM 0 HB VAL A 15 2.568 0.435 -1.648 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.842 0.066 -3.972 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.892 1.340 -3.172 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.164 1.777 -4.337 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.185 -0.321 -3.352 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.617 1.373 -3.683 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.962 0.663 -2.089 1.00 0.44 H new ATOM 224 N CYS A 16 1.092 4.016 -1.789 1.00 0.26 N ATOM 225 CA CYS A 16 -0.224 4.462 -1.381 1.00 0.25 C ATOM 226 C CYS A 16 -1.284 3.904 -2.316 1.00 0.31 C ATOM 227 O CYS A 16 -1.125 3.902 -3.537 1.00 0.46 O ATOM 228 CB CYS A 16 -0.301 5.986 -1.323 1.00 0.32 C ATOM 229 SG CYS A 16 -1.369 6.615 0.012 1.00 1.10 S ATOM 0 H CYS A 16 1.551 4.607 -2.482 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.412 4.084 -0.376 1.00 0.25 H new ATOM 0 HB2 CYS A 16 0.704 6.387 -1.192 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -0.671 6.359 -2.278 1.00 0.32 H new ATOM 234 N SER A 17 -2.360 3.417 -1.731 1.00 0.29 N ATOM 235 CA SER A 17 -3.416 2.758 -2.482 1.00 0.40 C ATOM 236 C SER A 17 -4.757 2.924 -1.782 1.00 0.25 C ATOM 237 O SER A 17 -4.817 3.114 -0.565 1.00 0.28 O ATOM 238 CB SER A 17 -3.111 1.264 -2.636 1.00 0.60 C ATOM 239 OG SER A 17 -1.857 1.051 -3.260 1.00 1.05 O ATOM 0 H SER A 17 -2.529 3.465 -0.726 1.00 0.29 H new ATOM 0 HA SER A 17 -3.466 3.222 -3.467 1.00 0.40 H new ATOM 0 HB2 SER A 17 -3.116 0.788 -1.656 1.00 0.60 H new ATOM 0 HB3 SER A 17 -3.897 0.790 -3.225 1.00 0.60 H new ATOM 0 HG SER A 17 -1.439 0.247 -2.888 1.00 1.05 H new ATOM 245 N GLN A 18 -5.826 2.858 -2.554 1.00 0.37 N ATOM 246 CA GLN A 18 -7.165 2.903 -2.004 1.00 0.29 C ATOM 247 C GLN A 18 -7.782 1.514 -2.047 1.00 0.32 C ATOM 248 O GLN A 18 -8.600 1.196 -2.908 1.00 0.36 O ATOM 249 CB GLN A 18 -8.011 3.907 -2.787 1.00 0.31 C ATOM 250 CG GLN A 18 -7.487 5.325 -2.687 1.00 0.43 C ATOM 251 CD GLN A 18 -8.273 6.312 -3.525 1.00 0.79 C ATOM 252 OE1 GLN A 18 -9.475 6.151 -3.738 1.00 1.56 O ATOM 253 NE2 GLN A 18 -7.597 7.345 -4.001 1.00 1.51 N ATOM 0 H GLN A 18 -5.790 2.773 -3.570 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.126 3.228 -0.964 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.041 3.609 -3.835 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.036 3.877 -2.417 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.512 5.642 -1.644 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.443 5.343 -3.000 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -6.601 7.439 -3.800 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -8.071 8.047 -4.569 1.00 1.51 H new