USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 10 ASN : amide:sc= 0.382 K(o=0.84,f=-1.6) USER MOD Set 1.2: A 17 THR OG1 : rot -102:sc= 0.461 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 6.476 7.795 -0.288 1.00 0.00 N ATOM 84 CA GLY A 6 7.720 7.944 0.457 1.00 0.00 C ATOM 85 C GLY A 6 8.352 6.576 0.705 1.00 0.00 C ATOM 86 O GLY A 6 9.479 6.478 1.193 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.412 8.577 -0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.526 8.441 1.407 1.00 0.00 H new ATOM 90 N TYR A 7 7.613 5.523 0.354 1.00 0.00 N ATOM 91 CA TYR A 7 8.095 4.154 0.528 1.00 0.00 C ATOM 92 C TYR A 7 8.318 3.499 -0.832 1.00 0.00 C ATOM 93 O TYR A 7 7.578 3.757 -1.781 1.00 0.00 O ATOM 94 CB TYR A 7 7.078 3.336 1.332 1.00 0.00 C ATOM 95 CG TYR A 7 7.150 3.727 2.790 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.707 4.989 3.200 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.654 2.822 3.731 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.776 5.349 4.553 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.723 3.180 5.081 1.00 0.00 C ATOM 100 CZ TYR A 7 7.286 4.445 5.493 1.00 0.00 C ATOM 101 OH TYR A 7 7.354 4.798 6.825 1.00 0.00 O ATOM 0 H TYR A 7 6.680 5.592 -0.052 1.00 0.00 H new ATOM 0 HA TYR A 7 9.040 4.183 1.070 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.073 3.509 0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.283 2.271 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.312 5.685 2.475 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.990 1.846 3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.436 6.324 4.870 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.113 2.481 5.806 1.00 0.00 H new ATOM 0 HH TYR A 7 7.731 4.056 7.341 1.00 0.00 H new ATOM 111 N ALA A 8 9.344 2.657 -0.917 1.00 0.00 N ATOM 112 CA ALA A 8 9.663 1.972 -2.165 1.00 0.00 C ATOM 113 C ALA A 8 9.444 0.469 -2.022 1.00 0.00 C ATOM 114 O ALA A 8 9.863 -0.138 -1.037 1.00 0.00 O ATOM 115 CB ALA A 8 11.118 2.240 -2.550 1.00 0.00 C ATOM 0 H ALA A 8 9.966 2.434 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 8 9.004 2.353 -2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.348 1.725 -3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.268 3.312 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.776 1.875 -1.762 1.00 0.00 H new ATOM 121 N TYR A 9 8.784 -0.121 -3.011 1.00 0.00 N ATOM 122 CA TYR A 9 8.516 -1.554 -2.983 1.00 0.00 C ATOM 123 C TYR A 9 9.814 -2.348 -3.022 1.00 0.00 C ATOM 124 O TYR A 9 10.677 -2.101 -3.865 1.00 0.00 O ATOM 125 CB TYR A 9 7.649 -1.953 -4.176 1.00 0.00 C ATOM 126 CG TYR A 9 7.417 -3.445 -4.144 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.514 -3.991 -3.224 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.102 -4.283 -5.036 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.293 -5.374 -3.196 1.00 0.00 C ATOM 130 CE2 TYR A 9 7.880 -5.665 -5.005 1.00 0.00 C ATOM 131 CZ TYR A 9 6.976 -6.209 -4.086 1.00 0.00 C ATOM 132 OH TYR A 9 6.759 -7.572 -4.058 1.00 0.00 O ATOM 0 H TYR A 9 8.428 0.364 -3.834 1.00 0.00 H new ATOM 0 HA TYR A 9 7.989 -1.779 -2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.697 -1.424 -4.142 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.138 -1.669 -5.108 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.988 -3.346 -2.536 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.800 -3.863 -5.746 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.595 -5.795 -2.487 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.407 -6.312 -5.691 1.00 0.00 H new ATOM 0 HH TYR A 9 7.311 -8.005 -4.742 1.00 0.00 H new ATOM 142 N ASN A 10 9.938 -3.309 -2.111 1.00 0.00 N ATOM 143 CA ASN A 10 11.126 -4.149 -2.052 1.00 0.00 C ATOM 144 C ASN A 10 10.776 -5.596 -2.417 1.00 0.00 C ATOM 145 O ASN A 10 10.062 -6.260 -1.664 1.00 0.00 O ATOM 146 CB ASN A 10 11.719 -4.126 -0.647 1.00 0.00 C ATOM 147 CG ASN A 10 12.917 -3.192 -0.614 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.762 -1.971 -0.665 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.114 -3.702 -0.550 1.00 0.00 N ATOM 0 H ASN A 10 9.232 -3.524 -1.407 1.00 0.00 H new ATOM 0 HA ASN A 10 11.853 -3.759 -2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.968 -3.795 0.070 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.021 -5.131 -0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.930 -3.089 -0.542 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.236 -4.714 -0.508 1.00 0.00 H new ATOM 156 N PRO A 11 11.242 -6.113 -3.535 1.00 0.00 N ATOM 157 CA PRO A 11 10.926 -7.510 -3.933 1.00 0.00 C ATOM 158 C PRO A 11 11.706 -8.515 -3.095 1.00 0.00 C ATOM 159 O PRO A 11 11.226 -9.613 -2.812 1.00 0.00 O ATOM 160 CB PRO A 11 11.313 -7.570 -5.411 1.00 0.00 C ATOM 161 CG PRO A 11 12.337 -6.502 -5.610 1.00 0.00 C ATOM 162 CD PRO A 11 12.116 -5.449 -4.522 1.00 0.00 C ATOM 0 HA PRO A 11 9.879 -7.768 -3.774 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.715 -8.550 -5.670 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.445 -7.403 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.343 -6.917 -5.544 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.240 -6.057 -6.600 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.059 -5.140 -4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.647 -4.552 -4.927 1.00 0.00 H new ATOM 170 N VAL A 12 12.910 -8.121 -2.689 1.00 0.00 N ATOM 171 CA VAL A 12 13.752 -8.980 -1.867 1.00 0.00 C ATOM 172 C VAL A 12 13.101 -9.225 -0.508 1.00 0.00 C ATOM 173 O VAL A 12 13.075 -10.352 -0.015 1.00 0.00 O ATOM 174 CB VAL A 12 15.123 -8.333 -1.668 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.918 -9.128 -0.629 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.883 -8.330 -2.995 1.00 0.00 C ATOM 0 H VAL A 12 13.322 -7.216 -2.916 1.00 0.00 H new ATOM 0 HA VAL A 12 13.873 -9.935 -2.378 1.00 0.00 H new ATOM 0 HB VAL A 12 14.993 -7.308 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.895 -8.666 -0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.378 -9.132 0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.048 -10.153 -0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.860 -7.869 -2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.012 -9.355 -3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.319 -7.764 -3.736 1.00 0.00 H new ATOM 186 N LEU A 13 12.587 -8.155 0.096 1.00 0.00 N ATOM 187 CA LEU A 13 11.952 -8.262 1.404 1.00 0.00 C ATOM 188 C LEU A 13 10.496 -8.704 1.253 1.00 0.00 C ATOM 189 O LEU A 13 9.907 -9.264 2.179 1.00 0.00 O ATOM 190 CB LEU A 13 12.012 -6.915 2.130 1.00 0.00 C ATOM 191 CG LEU A 13 13.465 -6.441 2.229 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.512 -5.083 2.934 1.00 0.00 C ATOM 193 CD2 LEU A 13 14.292 -7.455 3.024 1.00 0.00 C ATOM 0 H LEU A 13 12.598 -7.214 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 13 12.488 -9.008 1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.415 -6.177 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.582 -7.010 3.127 1.00 0.00 H new ATOM 0 HG LEU A 13 13.879 -6.348 1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.546 -4.745 3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.931 -4.357 2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.092 -5.178 3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.324 -7.111 3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.878 -7.555 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.263 -8.422 2.521 1.00 0.00 H new ATOM 205 N GLY A 14 9.927 -8.464 0.073 1.00 0.00 N ATOM 206 CA GLY A 14 8.545 -8.857 -0.201 1.00 0.00 C ATOM 207 C GLY A 14 7.533 -7.829 0.309 1.00 0.00 C ATOM 208 O GLY A 14 6.326 -8.039 0.191 1.00 0.00 O ATOM 0 H GLY A 14 10.398 -8.002 -0.705 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.414 -8.989 -1.275 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.345 -9.822 0.266 1.00 0.00 H new ATOM 212 N ILE A 15 8.018 -6.723 0.870 1.00 0.00 N ATOM 213 CA ILE A 15 7.121 -5.687 1.384 1.00 0.00 C ATOM 214 C ILE A 15 7.631 -4.294 1.028 1.00 0.00 C ATOM 215 O ILE A 15 8.671 -4.148 0.388 1.00 0.00 O ATOM 216 CB ILE A 15 6.946 -5.826 2.907 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.043 -5.061 3.674 1.00 0.00 C ATOM 218 CG2 ILE A 15 7.007 -7.306 3.291 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.433 -5.455 3.165 1.00 0.00 C ATOM 0 H ILE A 15 9.012 -6.521 0.980 1.00 0.00 H new ATOM 0 HA ILE A 15 6.148 -5.821 0.911 1.00 0.00 H new ATOM 0 HB ILE A 15 5.979 -5.401 3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.897 -3.988 3.554 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.966 -5.276 4.740 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.883 -7.408 4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.210 -7.847 2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.972 -7.719 2.996 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.193 -4.904 3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.583 -6.525 3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.513 -5.217 2.104 1.00 0.00 H new ATOM 231 N CYS A 16 6.889 -3.273 1.451 1.00 0.00 N ATOM 232 CA CYS A 16 7.276 -1.893 1.175 1.00 0.00 C ATOM 233 C CYS A 16 8.156 -1.362 2.306 1.00 0.00 C ATOM 234 O CYS A 16 7.853 -1.569 3.481 1.00 0.00 O ATOM 235 CB CYS A 16 6.024 -1.017 1.057 1.00 0.00 C ATOM 236 SG CYS A 16 4.909 -1.707 -0.194 1.00 0.00 S ATOM 0 H CYS A 16 6.024 -3.374 1.982 1.00 0.00 H new ATOM 0 HA CYS A 16 7.833 -1.864 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.516 -0.961 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.305 0.001 0.786 1.00 0.00 H new ATOM 0 HG CYS A 16 3.848 -0.962 -0.288 1.00 0.00 H new ATOM 241 N THR A 17 9.241 -0.677 1.946 1.00 0.00 N ATOM 242 CA THR A 17 10.154 -0.123 2.946 1.00 0.00 C ATOM 243 C THR A 17 10.397 1.358 2.694 1.00 0.00 C ATOM 244 O THR A 17 10.262 1.840 1.569 1.00 0.00 O ATOM 245 CB THR A 17 11.484 -0.877 2.914 1.00 0.00 C ATOM 246 OG1 THR A 17 12.076 -0.738 1.630 1.00 0.00 O ATOM 247 CG2 THR A 17 11.239 -2.357 3.212 1.00 0.00 C ATOM 0 H THR A 17 9.508 -0.493 0.979 1.00 0.00 H new ATOM 0 HA THR A 17 9.696 -0.238 3.929 1.00 0.00 H new ATOM 0 HB THR A 17 12.155 -0.465 3.667 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.934 -1.559 1.114 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.187 -2.895 3.189 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.787 -2.460 4.199 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.568 -2.773 2.461 1.00 0.00 H new ATOM 255 N ILE A 18 10.743 2.079 3.755 1.00 0.00 N ATOM 256 CA ILE A 18 10.990 3.511 3.651 1.00 0.00 C ATOM 257 C ILE A 18 12.311 3.776 2.940 1.00 0.00 C ATOM 258 O ILE A 18 13.211 2.936 2.955 1.00 0.00 O ATOM 259 CB ILE A 18 11.025 4.134 5.050 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.700 5.631 4.966 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.422 3.958 5.649 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.575 6.202 6.380 1.00 0.00 C ATOM 0 H ILE A 18 10.858 1.696 4.693 1.00 0.00 H new ATOM 0 HA ILE A 18 10.184 3.961 3.072 1.00 0.00 H new ATOM 0 HB ILE A 18 10.285 3.639 5.679 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.483 6.155 4.418 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.771 5.783 4.417 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.449 4.401 6.645 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.657 2.896 5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.156 4.452 5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.344 7.266 6.324 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.776 5.685 6.912 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.515 6.063 6.913 1.00 0.00 H new