USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=7 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 110:sc= 0.902 USER MOD Set 1.2: A 17 SER OG : rot -123:sc= 1.33 USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= -0.65 USER MOD Single : A 10 ASN : amide:sc= -0.0164 X(o=-0.016,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 1.22 (180deg=1.14) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.247 -1.786 2.960 1.00 0.29 N ATOM 61 CA CYS A 4 -6.352 -0.842 3.175 1.00 0.21 C ATOM 62 C CYS A 4 -6.235 0.417 2.308 1.00 0.27 C ATOM 63 O CYS A 4 -5.680 0.388 1.212 1.00 0.48 O ATOM 64 CB CYS A 4 -6.449 -0.459 4.649 1.00 0.29 C ATOM 65 SG CYS A 4 -8.091 -0.785 5.378 1.00 0.59 S ATOM 0 HA CYS A 4 -7.265 -1.355 2.872 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.695 -1.011 5.210 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -6.216 0.600 4.757 1.00 0.29 H new ATOM 0 HG CYS A 4 -8.087 -0.434 6.630 1.00 0.59 H new ATOM 70 N CYS A 5 -6.813 1.510 2.773 1.00 0.22 N ATOM 71 CA CYS A 5 -6.633 2.792 2.113 1.00 0.27 C ATOM 72 C CYS A 5 -5.609 3.634 2.853 1.00 0.22 C ATOM 73 O CYS A 5 -5.557 3.636 4.085 1.00 0.33 O ATOM 74 CB CYS A 5 -7.955 3.534 2.020 1.00 0.44 C ATOM 75 SG CYS A 5 -9.162 2.734 0.921 1.00 1.14 S ATOM 0 H CYS A 5 -7.408 1.537 3.601 1.00 0.22 H new ATOM 0 HA CYS A 5 -6.266 2.608 1.103 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.385 3.619 3.018 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -7.769 4.548 1.665 1.00 0.44 H new ATOM 0 HG CYS A 5 -10.260 3.430 0.902 1.00 1.14 H new ATOM 80 N GLY A 6 -4.770 4.317 2.095 1.00 0.26 N ATOM 81 CA GLY A 6 -3.745 5.148 2.680 1.00 0.27 C ATOM 82 C GLY A 6 -2.405 4.849 2.063 1.00 0.25 C ATOM 83 O GLY A 6 -2.318 4.616 0.856 1.00 0.44 O ATOM 0 H GLY A 6 -4.782 4.310 1.075 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.993 6.199 2.532 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.702 4.979 3.756 1.00 0.27 H new ATOM 87 N CYS A 7 -1.362 4.832 2.868 1.00 0.19 N ATOM 88 CA CYS A 7 -0.052 4.477 2.367 1.00 0.18 C ATOM 89 C CYS A 7 0.637 3.529 3.334 1.00 0.15 C ATOM 90 O CYS A 7 0.578 3.707 4.550 1.00 0.17 O ATOM 91 CB CYS A 7 0.797 5.722 2.121 1.00 0.21 C ATOM 92 SG CYS A 7 2.099 5.475 0.870 1.00 1.24 S ATOM 0 H CYS A 7 -1.396 5.058 3.862 1.00 0.19 H new ATOM 0 HA CYS A 7 -0.173 3.968 1.411 1.00 0.18 H new ATOM 0 HB2 CYS A 7 0.148 6.538 1.803 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.259 6.029 3.059 1.00 0.21 H new ATOM 97 N TYR A 8 1.257 2.503 2.780 1.00 0.16 N ATOM 98 CA TYR A 8 1.876 1.449 3.558 1.00 0.15 C ATOM 99 C TYR A 8 3.232 1.096 2.975 1.00 0.14 C ATOM 100 O TYR A 8 3.513 1.406 1.820 1.00 0.13 O ATOM 101 CB TYR A 8 0.978 0.218 3.555 1.00 0.17 C ATOM 102 CG TYR A 8 0.482 -0.161 2.177 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.318 -0.773 1.253 1.00 0.30 C ATOM 104 CD2 TYR A 8 -0.823 0.111 1.797 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.866 -1.101 -0.008 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.281 -0.211 0.540 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.434 -0.815 -0.361 1.00 0.32 C ATOM 108 OH TYR A 8 -0.883 -1.130 -1.623 1.00 0.41 O ATOM 0 H TYR A 8 1.345 2.378 1.771 1.00 0.16 H new ATOM 0 HA TYR A 8 2.013 1.796 4.582 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.526 -0.623 3.980 1.00 0.17 H new ATOM 0 HB3 TYR A 8 0.121 0.401 4.204 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.339 -0.996 1.526 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.492 0.584 2.500 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.528 -1.579 -0.715 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.301 0.009 0.262 1.00 0.41 H new ATOM 0 HH TYR A 8 -1.523 -1.870 -1.567 1.00 0.41 H new ATOM 118 N TRP A 9 4.069 0.452 3.761 1.00 0.16 N ATOM 119 CA TRP A 9 5.381 0.062 3.287 1.00 0.15 C ATOM 120 C TRP A 9 5.346 -1.370 2.777 1.00 0.18 C ATOM 121 O TRP A 9 5.405 -2.322 3.558 1.00 0.26 O ATOM 122 CB TRP A 9 6.436 0.200 4.387 1.00 0.18 C ATOM 123 CG TRP A 9 7.812 -0.138 3.903 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.388 -1.372 3.883 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.781 0.766 3.360 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.645 -1.297 3.347 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.914 0.005 3.024 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.800 2.142 3.121 1.00 0.27 C ATOM 129 CZ2 TRP A 9 11.053 0.573 2.463 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.930 2.704 2.567 1.00 0.32 C ATOM 131 CH2 TRP A 9 11.042 1.922 2.243 1.00 0.33 C ATOM 0 H TRP A 9 3.867 0.189 4.725 1.00 0.16 H new ATOM 0 HA TRP A 9 5.656 0.731 2.471 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.428 1.221 4.768 1.00 0.18 H new ATOM 0 HB3 TRP A 9 6.176 -0.453 5.220 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.921 -2.278 4.239 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.279 -2.084 3.210 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.945 2.754 3.366 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.913 -0.029 2.211 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.957 3.767 2.380 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.911 2.394 1.809 1.00 0.33 H new ATOM 142 N ASN A 10 5.229 -1.525 1.473 1.00 0.27 N ATOM 143 CA ASN A 10 5.247 -2.848 0.877 1.00 0.36 C ATOM 144 C ASN A 10 6.648 -3.186 0.380 1.00 0.34 C ATOM 145 O ASN A 10 6.995 -2.903 -0.767 1.00 0.36 O ATOM 146 CB ASN A 10 4.247 -2.937 -0.279 1.00 0.45 C ATOM 147 CG ASN A 10 4.047 -4.363 -0.764 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.157 -5.069 -0.292 1.00 0.93 O ATOM 149 ND2 ASN A 10 4.874 -4.798 -1.702 1.00 1.46 N ATOM 0 H ASN A 10 5.121 -0.758 0.809 1.00 0.27 H new ATOM 0 HA ASN A 10 4.958 -3.569 1.642 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.289 -2.527 0.041 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.597 -2.320 -1.107 1.00 0.45 H new ATOM 0 HD21 ASN A 10 4.786 -5.750 -2.059 1.00 1.46 H new ATOM 0 HD22 ASN A 10 5.600 -4.182 -2.068 1.00 1.46 H new ATOM 156 N GLY A 11 7.447 -3.771 1.264 1.00 0.37 N ATOM 157 CA GLY A 11 8.747 -4.300 0.889 1.00 0.42 C ATOM 158 C GLY A 11 9.778 -3.247 0.523 1.00 0.42 C ATOM 159 O GLY A 11 10.627 -2.895 1.339 1.00 0.45 O ATOM 0 H GLY A 11 7.213 -3.890 2.250 1.00 0.37 H new ATOM 0 HA2 GLY A 11 9.134 -4.896 1.715 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.619 -4.974 0.042 1.00 0.42 H new ATOM 163 N SER A 12 9.712 -2.755 -0.705 1.00 0.46 N ATOM 164 CA SER A 12 10.759 -1.899 -1.241 1.00 0.55 C ATOM 165 C SER A 12 10.482 -0.415 -0.994 1.00 0.38 C ATOM 166 O SER A 12 11.405 0.349 -0.709 1.00 0.42 O ATOM 167 CB SER A 12 10.919 -2.172 -2.740 1.00 0.81 C ATOM 168 OG SER A 12 12.005 -1.444 -3.293 1.00 1.75 O ATOM 0 H SER A 12 8.943 -2.934 -1.350 1.00 0.46 H new ATOM 0 HA SER A 12 11.686 -2.136 -0.719 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.076 -3.239 -2.901 1.00 0.81 H new ATOM 0 HB3 SER A 12 9.999 -1.904 -3.259 1.00 0.81 H new ATOM 0 HG SER A 12 12.079 -1.643 -4.250 1.00 1.75 H new ATOM 174 N LYS A 13 9.226 -0.002 -1.104 1.00 0.29 N ATOM 175 CA LYS A 13 8.882 1.409 -0.962 1.00 0.22 C ATOM 176 C LYS A 13 7.496 1.587 -0.377 1.00 0.18 C ATOM 177 O LYS A 13 6.722 0.634 -0.273 1.00 0.25 O ATOM 178 CB LYS A 13 8.976 2.137 -2.313 1.00 0.37 C ATOM 179 CG LYS A 13 8.333 1.398 -3.478 1.00 1.27 C ATOM 180 CD LYS A 13 6.906 1.841 -3.693 1.00 1.66 C ATOM 181 CE LYS A 13 6.822 3.254 -4.256 1.00 1.63 C ATOM 182 NZ LYS A 13 5.416 3.724 -4.368 1.00 2.66 N ATOM 0 H LYS A 13 8.434 -0.617 -1.290 1.00 0.29 H new ATOM 0 HA LYS A 13 9.604 1.848 -0.273 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.506 3.116 -2.217 1.00 0.37 H new ATOM 0 HB3 LYS A 13 10.027 2.310 -2.545 1.00 0.37 H new ATOM 0 HG2 LYS A 13 8.911 1.574 -4.385 1.00 1.27 H new ATOM 0 HG3 LYS A 13 8.357 0.325 -3.288 1.00 1.27 H new ATOM 0 HD2 LYS A 13 6.411 1.150 -4.375 1.00 1.66 H new ATOM 0 HD3 LYS A 13 6.367 1.796 -2.747 1.00 1.66 H new ATOM 0 HE2 LYS A 13 7.382 3.934 -3.614 1.00 1.63 H new ATOM 0 HE3 LYS A 13 7.293 3.282 -5.238 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 5.397 4.654 -4.833 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 4.866 3.044 -4.931 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 5.000 3.803 -3.418 1.00 2.66 H new ATOM 196 N ASP A 14 7.205 2.815 0.019 1.00 0.17 N ATOM 197 CA ASP A 14 5.884 3.183 0.483 1.00 0.19 C ATOM 198 C ASP A 14 4.917 3.186 -0.690 1.00 0.22 C ATOM 199 O ASP A 14 5.069 3.950 -1.642 1.00 0.30 O ATOM 200 CB ASP A 14 5.911 4.554 1.179 1.00 0.32 C ATOM 201 CG ASP A 14 6.547 5.640 0.330 1.00 1.10 C ATOM 202 OD1 ASP A 14 7.765 5.572 0.067 1.00 1.85 O ATOM 203 OD2 ASP A 14 5.819 6.563 -0.100 1.00 1.72 O ATOM 0 H ASP A 14 7.878 3.581 0.027 1.00 0.17 H new ATOM 0 HA ASP A 14 5.547 2.450 1.216 1.00 0.19 H new ATOM 0 HB2 ASP A 14 4.892 4.848 1.430 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.458 4.468 2.118 1.00 0.32 H new ATOM 208 N VAL A 15 3.946 2.299 -0.627 1.00 0.23 N ATOM 209 CA VAL A 15 2.972 2.143 -1.680 1.00 0.29 C ATOM 210 C VAL A 15 1.625 2.607 -1.174 1.00 0.25 C ATOM 211 O VAL A 15 1.028 1.983 -0.301 1.00 0.26 O ATOM 212 CB VAL A 15 2.857 0.676 -2.147 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.903 0.559 -3.325 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.218 0.106 -2.507 1.00 0.44 C ATOM 0 H VAL A 15 3.812 1.665 0.160 1.00 0.23 H new ATOM 0 HA VAL A 15 3.297 2.741 -2.532 1.00 0.29 H new ATOM 0 HB VAL A 15 2.456 0.094 -1.318 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.837 -0.483 -3.638 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.915 0.912 -3.030 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.272 1.164 -4.153 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.105 -0.928 -2.832 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.657 0.694 -3.313 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.870 0.143 -1.634 1.00 0.44 H new ATOM 224 N CYS A 16 1.179 3.728 -1.675 1.00 0.26 N ATOM 225 CA CYS A 16 -0.136 4.232 -1.306 1.00 0.25 C ATOM 226 C CYS A 16 -1.188 3.742 -2.297 1.00 0.31 C ATOM 227 O CYS A 16 -0.947 3.693 -3.507 1.00 0.46 O ATOM 228 CB CYS A 16 -0.141 5.758 -1.243 1.00 0.32 C ATOM 229 SG CYS A 16 1.451 6.522 -0.752 1.00 1.10 S ATOM 0 H CYS A 16 1.694 4.312 -2.334 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.378 3.850 -0.314 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.426 6.145 -2.221 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -0.910 6.074 -0.539 1.00 0.32 H new ATOM 234 N SER A 17 -2.350 3.380 -1.774 1.00 0.29 N ATOM 235 CA SER A 17 -3.427 2.818 -2.578 1.00 0.40 C ATOM 236 C SER A 17 -4.742 2.865 -1.801 1.00 0.25 C ATOM 237 O SER A 17 -4.792 3.390 -0.684 1.00 0.28 O ATOM 238 CB SER A 17 -3.102 1.374 -2.973 1.00 0.60 C ATOM 239 OG SER A 17 -3.042 0.539 -1.834 1.00 1.05 O ATOM 0 H SER A 17 -2.573 3.467 -0.783 1.00 0.29 H new ATOM 0 HA SER A 17 -3.530 3.413 -3.486 1.00 0.40 H new ATOM 0 HB2 SER A 17 -3.861 1.002 -3.662 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.149 1.343 -3.502 1.00 0.60 H new ATOM 0 HG SER A 17 -2.167 0.099 -1.797 1.00 1.05 H new ATOM 245 N GLN A 18 -5.806 2.323 -2.389 1.00 0.37 N ATOM 246 CA GLN A 18 -7.117 2.356 -1.758 1.00 0.29 C ATOM 247 C GLN A 18 -7.808 0.994 -1.797 1.00 0.32 C ATOM 248 O GLN A 18 -8.667 0.747 -2.647 1.00 0.36 O ATOM 249 CB GLN A 18 -7.991 3.419 -2.417 1.00 0.31 C ATOM 250 CG GLN A 18 -7.540 4.823 -2.097 1.00 0.43 C ATOM 251 CD GLN A 18 -8.396 5.892 -2.744 1.00 0.79 C ATOM 252 OE1 GLN A 18 -8.942 5.600 -3.914 1.00 1.56 O flip ATOM 253 NE2 GLN A 18 -8.557 6.980 -2.195 1.00 1.51 N flip ATOM 0 H GLN A 18 -5.784 1.859 -3.297 1.00 0.37 H new ATOM 0 HA GLN A 18 -6.971 2.612 -0.709 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -7.979 3.275 -3.497 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.023 3.290 -2.090 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.552 4.963 -1.016 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.507 4.948 -2.423 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -8.119 7.166 -1.293 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -9.129 7.697 -2.642 1.00 1.51 H new