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 150:sc= 1.11 USER MOD Set 1.2: A 17 SER OG : rot 135:sc= 1.25 USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 12 SER OG : rot -34:sc= 0.185 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.219 -1.936 2.910 1.00 0.29 N ATOM 61 CA CYS A 4 -6.272 -0.966 3.247 1.00 0.21 C ATOM 62 C CYS A 4 -6.223 0.314 2.401 1.00 0.27 C ATOM 63 O CYS A 4 -5.758 0.323 1.262 1.00 0.48 O ATOM 64 CB CYS A 4 -6.226 -0.605 4.730 1.00 0.29 C ATOM 65 SG CYS A 4 -7.829 -0.820 5.575 1.00 0.59 S ATOM 0 HA CYS A 4 -7.214 -1.463 3.016 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.477 -1.223 5.224 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -5.904 0.431 4.835 1.00 0.29 H new ATOM 0 HG CYS A 4 -7.706 -0.496 6.828 1.00 0.59 H new ATOM 70 N CYS A 5 -6.760 1.387 2.950 1.00 0.22 N ATOM 71 CA CYS A 5 -6.756 2.672 2.285 1.00 0.27 C ATOM 72 C CYS A 5 -5.671 3.552 2.887 1.00 0.22 C ATOM 73 O CYS A 5 -5.580 3.688 4.107 1.00 0.33 O ATOM 74 CB CYS A 5 -8.122 3.326 2.452 1.00 0.44 C ATOM 75 SG CYS A 5 -8.374 4.840 1.474 1.00 1.14 S ATOM 0 H CYS A 5 -7.209 1.391 3.866 1.00 0.22 H new ATOM 0 HA CYS A 5 -6.551 2.540 1.223 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.890 2.603 2.179 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -8.268 3.563 3.506 1.00 0.44 H new ATOM 0 HG CYS A 5 -9.568 5.305 1.694 1.00 1.14 H new ATOM 80 N GLY A 6 -4.827 4.113 2.037 1.00 0.26 N ATOM 81 CA GLY A 6 -3.771 4.973 2.512 1.00 0.27 C ATOM 82 C GLY A 6 -2.436 4.553 1.959 1.00 0.25 C ATOM 83 O GLY A 6 -2.375 3.897 0.915 1.00 0.44 O ATOM 0 H GLY A 6 -4.856 3.987 1.025 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.980 6.003 2.223 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.740 4.948 3.601 1.00 0.27 H new ATOM 87 N CYS A 7 -1.368 4.881 2.661 1.00 0.19 N ATOM 88 CA CYS A 7 -0.037 4.575 2.173 1.00 0.18 C ATOM 89 C CYS A 7 0.630 3.576 3.106 1.00 0.15 C ATOM 90 O CYS A 7 0.745 3.813 4.307 1.00 0.17 O ATOM 91 CB CYS A 7 0.825 5.843 2.073 1.00 0.21 C ATOM 92 SG CYS A 7 0.104 7.251 1.139 1.00 1.24 S ATOM 0 H CYS A 7 -1.395 5.355 3.564 1.00 0.19 H new ATOM 0 HA CYS A 7 -0.129 4.147 1.175 1.00 0.18 H new ATOM 0 HB2 CYS A 7 1.050 6.183 3.084 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.774 5.575 1.608 1.00 0.21 H new ATOM 97 N TYR A 8 1.056 2.456 2.542 1.00 0.16 N ATOM 98 CA TYR A 8 1.642 1.376 3.312 1.00 0.15 C ATOM 99 C TYR A 8 3.031 1.041 2.800 1.00 0.14 C ATOM 100 O TYR A 8 3.385 1.388 1.678 1.00 0.13 O ATOM 101 CB TYR A 8 0.757 0.136 3.245 1.00 0.17 C ATOM 102 CG TYR A 8 0.340 -0.261 1.844 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.260 -0.815 0.973 1.00 0.30 C ATOM 104 CD2 TYR A 8 -0.959 -0.073 1.389 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.910 -1.170 -0.308 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.323 -0.432 0.105 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.464 -0.997 -0.709 1.00 0.32 C ATOM 108 OH TYR A 8 -0.736 -1.344 -2.018 1.00 0.41 O ATOM 0 H TYR A 8 1.004 2.273 1.540 1.00 0.16 H new ATOM 0 HA TYR A 8 1.721 1.704 4.348 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.287 -0.699 3.703 1.00 0.17 H new ATOM 0 HB3 TYR A 8 -0.138 0.311 3.841 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.275 -0.972 1.306 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.696 0.360 2.049 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.643 -1.567 -0.994 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.331 -0.244 -0.233 1.00 0.41 H new ATOM 0 HH TYR A 8 -1.661 -1.660 -2.087 1.00 0.41 H new ATOM 118 N TRP A 9 3.815 0.369 3.618 1.00 0.16 N ATOM 119 CA TRP A 9 5.165 0.011 3.227 1.00 0.15 C ATOM 120 C TRP A 9 5.208 -1.423 2.721 1.00 0.18 C ATOM 121 O TRP A 9 4.963 -2.370 3.472 1.00 0.26 O ATOM 122 CB TRP A 9 6.150 0.190 4.381 1.00 0.18 C ATOM 123 CG TRP A 9 7.562 -0.077 3.967 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.214 -1.271 4.022 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.489 0.865 3.417 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.486 -1.135 3.529 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.681 0.169 3.158 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.427 2.227 3.117 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.800 0.793 2.614 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.537 2.843 2.576 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.707 2.126 2.328 1.00 0.33 C ATOM 0 H TRP A 9 3.544 0.061 4.552 1.00 0.16 H new ATOM 0 HA TRP A 9 5.464 0.683 2.423 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.073 1.206 4.768 1.00 0.18 H new ATOM 0 HB3 TRP A 9 5.879 -0.482 5.195 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.791 -2.191 4.399 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.175 -1.883 3.451 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.525 2.790 3.305 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.710 0.243 2.425 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.499 3.896 2.341 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.558 2.635 1.901 1.00 0.33 H new ATOM 142 N ASN A 10 5.509 -1.574 1.444 1.00 0.27 N ATOM 143 CA ASN A 10 5.636 -2.886 0.835 1.00 0.36 C ATOM 144 C ASN A 10 7.078 -3.135 0.393 1.00 0.34 C ATOM 145 O ASN A 10 7.467 -2.799 -0.726 1.00 0.36 O ATOM 146 CB ASN A 10 4.676 -3.003 -0.357 1.00 0.45 C ATOM 147 CG ASN A 10 4.781 -4.326 -1.101 1.00 0.58 C ATOM 148 OD1 ASN A 10 5.095 -5.400 -0.390 1.00 0.93 O flip ATOM 149 ND2 ASN A 10 4.564 -4.382 -2.311 1.00 1.46 N flip ATOM 0 H ASN A 10 5.671 -0.797 0.804 1.00 0.27 H new ATOM 0 HA ASN A 10 5.373 -3.644 1.573 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.653 -2.876 -0.002 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.875 -2.188 -1.053 1.00 0.45 H new ATOM 0 HD21 ASN A 10 4.325 -3.535 -2.826 1.00 1.46 H new ATOM 0 HD22 ASN A 10 4.623 -5.276 -2.799 1.00 1.46 H new ATOM 156 N GLY A 11 7.872 -3.697 1.294 1.00 0.37 N ATOM 157 CA GLY A 11 9.207 -4.144 0.944 1.00 0.42 C ATOM 158 C GLY A 11 10.249 -3.043 0.922 1.00 0.42 C ATOM 159 O GLY A 11 10.933 -2.813 1.919 1.00 0.45 O ATOM 0 H GLY A 11 7.613 -3.852 2.268 1.00 0.37 H new ATOM 0 HA2 GLY A 11 9.519 -4.909 1.655 1.00 0.42 H new ATOM 0 HA3 GLY A 11 9.173 -4.616 -0.038 1.00 0.42 H new ATOM 163 N SER A 12 10.388 -2.369 -0.210 1.00 0.46 N ATOM 164 CA SER A 12 11.462 -1.401 -0.378 1.00 0.55 C ATOM 165 C SER A 12 10.922 0.011 -0.590 1.00 0.38 C ATOM 166 O SER A 12 11.684 0.981 -0.577 1.00 0.42 O ATOM 167 CB SER A 12 12.351 -1.810 -1.556 1.00 0.81 C ATOM 168 OG SER A 12 13.532 -1.025 -1.612 1.00 1.75 O ATOM 0 H SER A 12 9.776 -2.473 -1.020 1.00 0.46 H new ATOM 0 HA SER A 12 12.053 -1.393 0.538 1.00 0.55 H new ATOM 0 HB2 SER A 12 12.617 -2.863 -1.465 1.00 0.81 H new ATOM 0 HB3 SER A 12 11.796 -1.701 -2.488 1.00 0.81 H new ATOM 0 HG SER A 12 13.336 -0.117 -1.300 1.00 1.75 H new ATOM 174 N LYS A 13 9.616 0.130 -0.779 1.00 0.29 N ATOM 175 CA LYS A 13 8.993 1.430 -0.982 1.00 0.22 C ATOM 176 C LYS A 13 7.637 1.493 -0.307 1.00 0.18 C ATOM 177 O LYS A 13 7.028 0.464 -0.004 1.00 0.25 O ATOM 178 CB LYS A 13 8.815 1.725 -2.475 1.00 0.37 C ATOM 179 CG LYS A 13 10.111 2.026 -3.215 1.00 1.27 C ATOM 180 CD LYS A 13 9.861 2.383 -4.670 1.00 1.66 C ATOM 181 CE LYS A 13 9.153 1.263 -5.417 1.00 1.63 C ATOM 182 NZ LYS A 13 8.879 1.626 -6.832 1.00 2.66 N ATOM 0 H LYS A 13 8.967 -0.657 -0.796 1.00 0.29 H new ATOM 0 HA LYS A 13 9.653 2.177 -0.540 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.332 0.870 -2.947 1.00 0.37 H new ATOM 0 HB3 LYS A 13 8.141 2.574 -2.587 1.00 0.37 H new ATOM 0 HG2 LYS A 13 10.628 2.850 -2.722 1.00 1.27 H new ATOM 0 HG3 LYS A 13 10.770 1.159 -3.162 1.00 1.27 H new ATOM 0 HD2 LYS A 13 9.260 3.291 -4.723 1.00 1.66 H new ATOM 0 HD3 LYS A 13 10.811 2.601 -5.158 1.00 1.66 H new ATOM 0 HE2 LYS A 13 9.766 0.362 -5.386 1.00 1.63 H new ATOM 0 HE3 LYS A 13 8.215 1.028 -4.914 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 8.396 0.836 -7.306 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 8.273 2.471 -6.863 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 9.776 1.825 -7.319 1.00 2.66 H new ATOM 196 N ASP A 14 7.175 2.708 -0.068 1.00 0.17 N ATOM 197 CA ASP A 14 5.830 2.919 0.426 1.00 0.19 C ATOM 198 C ASP A 14 4.887 3.071 -0.755 1.00 0.22 C ATOM 199 O ASP A 14 5.112 3.884 -1.655 1.00 0.30 O ATOM 200 CB ASP A 14 5.749 4.139 1.359 1.00 0.32 C ATOM 201 CG ASP A 14 6.009 5.458 0.662 1.00 1.10 C ATOM 202 OD1 ASP A 14 7.180 5.746 0.341 1.00 1.85 O ATOM 203 OD2 ASP A 14 5.042 6.201 0.407 1.00 1.72 O ATOM 0 H ASP A 14 7.714 3.563 -0.209 1.00 0.17 H new ATOM 0 HA ASP A 14 5.535 2.053 1.019 1.00 0.19 H new ATOM 0 HB2 ASP A 14 4.761 4.169 1.818 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.471 4.016 2.166 1.00 0.32 H new ATOM 208 N VAL A 15 3.851 2.261 -0.760 1.00 0.23 N ATOM 209 CA VAL A 15 2.910 2.214 -1.847 1.00 0.29 C ATOM 210 C VAL A 15 1.553 2.646 -1.337 1.00 0.25 C ATOM 211 O VAL A 15 0.986 2.033 -0.435 1.00 0.26 O ATOM 212 CB VAL A 15 2.809 0.799 -2.456 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.832 0.779 -3.623 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.179 0.300 -2.893 1.00 0.44 C ATOM 0 H VAL A 15 3.640 1.613 -0.001 1.00 0.23 H new ATOM 0 HA VAL A 15 3.257 2.886 -2.632 1.00 0.29 H new ATOM 0 HB VAL A 15 2.431 0.127 -1.686 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.778 -0.229 -4.035 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.844 1.082 -3.276 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.173 1.469 -4.395 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.084 -0.699 -3.319 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.591 0.976 -3.642 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.845 0.265 -2.031 1.00 0.44 H new ATOM 224 N CYS A 16 1.069 3.732 -1.874 1.00 0.26 N ATOM 225 CA CYS A 16 -0.241 4.227 -1.501 1.00 0.25 C ATOM 226 C CYS A 16 -1.300 3.674 -2.438 1.00 0.31 C ATOM 227 O CYS A 16 -1.167 3.730 -3.662 1.00 0.46 O ATOM 228 CB CYS A 16 -0.266 5.750 -1.509 1.00 0.32 C ATOM 229 SG CYS A 16 -1.256 6.479 -0.163 1.00 1.10 S ATOM 0 H CYS A 16 1.556 4.295 -2.571 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.460 3.888 -0.488 1.00 0.25 H new ATOM 0 HB2 CYS A 16 0.756 6.121 -1.437 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -0.662 6.092 -2.465 1.00 0.32 H new ATOM 234 N SER A 17 -2.347 3.142 -1.840 1.00 0.29 N ATOM 235 CA SER A 17 -3.422 2.489 -2.569 1.00 0.40 C ATOM 236 C SER A 17 -4.738 2.713 -1.838 1.00 0.25 C ATOM 237 O SER A 17 -4.760 3.323 -0.766 1.00 0.28 O ATOM 238 CB SER A 17 -3.148 0.989 -2.698 1.00 0.60 C ATOM 239 OG SER A 17 -1.875 0.743 -3.272 1.00 1.05 O ATOM 0 H SER A 17 -2.479 3.149 -0.829 1.00 0.29 H new ATOM 0 HA SER A 17 -3.482 2.917 -3.570 1.00 0.40 H new ATOM 0 HB2 SER A 17 -3.202 0.522 -1.715 1.00 0.60 H new ATOM 0 HB3 SER A 17 -3.921 0.528 -3.313 1.00 0.60 H new ATOM 0 HG SER A 17 -1.420 0.037 -2.768 1.00 1.05 H new ATOM 245 N GLN A 18 -5.831 2.232 -2.408 1.00 0.37 N ATOM 246 CA GLN A 18 -7.138 2.444 -1.816 1.00 0.29 C ATOM 247 C GLN A 18 -7.945 1.149 -1.760 1.00 0.32 C ATOM 248 O GLN A 18 -8.811 0.905 -2.600 1.00 0.36 O ATOM 249 CB GLN A 18 -7.884 3.523 -2.599 1.00 0.31 C ATOM 250 CG GLN A 18 -7.240 4.884 -2.464 1.00 0.43 C ATOM 251 CD GLN A 18 -7.957 5.969 -3.238 1.00 0.79 C ATOM 252 OE1 GLN A 18 -8.574 5.714 -4.270 1.00 1.56 O ATOM 253 NE2 GLN A 18 -7.873 7.194 -2.744 1.00 1.51 N ATOM 0 H GLN A 18 -5.838 1.695 -3.275 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.003 2.779 -0.788 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -7.920 3.244 -3.652 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -8.915 3.576 -2.248 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.209 5.160 -1.410 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.207 4.825 -2.808 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -7.351 7.362 -1.884 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -8.331 7.970 -3.223 1.00 1.51 H new