USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 66 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 Single : A 13 ASN : amide:sc= -0.777 K(o=-0.78,f=-1.6) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.171 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.161 -2.924 3.949 1.00 0.00 N ATOM 70 CA ASP A 11 -4.677 -3.960 3.050 1.00 0.00 C ATOM 71 C ASP A 11 -3.707 -3.385 2.019 1.00 0.00 C ATOM 72 O ASP A 11 -3.263 -4.093 1.117 1.00 0.00 O ATOM 73 CB ASP A 11 -5.851 -4.637 2.341 1.00 0.00 C ATOM 74 CG ASP A 11 -6.404 -5.808 3.128 1.00 0.00 C ATOM 75 OD1 ASP A 11 -6.130 -5.889 4.344 1.00 0.00 O ATOM 76 OD2 ASP A 11 -7.114 -6.644 2.529 1.00 0.00 O ATOM 0 HA ASP A 11 -4.144 -4.700 3.646 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.643 -3.906 2.177 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.528 -4.983 1.359 1.00 0.00 H new ATOM 81 N ILE A 12 -3.377 -2.098 2.153 1.00 0.00 N ATOM 82 CA ILE A 12 -2.456 -1.457 1.218 1.00 0.00 C ATOM 83 C ILE A 12 -0.999 -1.628 1.648 1.00 0.00 C ATOM 84 O ILE A 12 -0.104 -0.987 1.096 1.00 0.00 O ATOM 85 CB ILE A 12 -2.763 0.044 1.047 1.00 0.00 C ATOM 86 CG1 ILE A 12 -2.509 0.801 2.351 1.00 0.00 C ATOM 87 CG2 ILE A 12 -4.199 0.240 0.584 1.00 0.00 C ATOM 88 CD1 ILE A 12 -1.222 1.595 2.349 1.00 0.00 C ATOM 0 H ILE A 12 -3.730 -1.488 2.890 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.602 -1.957 0.260 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.095 0.448 0.286 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.343 1.477 2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.486 0.089 3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.402 1.305 0.468 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.345 -0.264 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.880 -0.180 1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.108 2.106 3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.379 0.921 2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.250 2.331 1.546 1.00 0.00 H new ATOM 100 N ASN A 13 -0.763 -2.492 2.633 1.00 0.00 N ATOM 101 CA ASN A 13 0.589 -2.736 3.126 1.00 0.00 C ATOM 102 C ASN A 13 1.328 -3.738 2.264 1.00 0.00 C ATOM 103 O ASN A 13 2.508 -3.997 2.489 1.00 0.00 O ATOM 104 CB ASN A 13 0.547 -3.211 4.573 1.00 0.00 C ATOM 105 CG ASN A 13 1.927 -3.485 5.140 1.00 0.00 C ATOM 106 OD1 ASN A 13 2.287 -4.633 5.401 1.00 0.00 O ATOM 107 ND2 ASN A 13 2.708 -2.428 5.337 1.00 0.00 N ATOM 0 H ASN A 13 -1.488 -3.033 3.104 1.00 0.00 H new ATOM 0 HA ASN A 13 1.134 -1.793 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.051 -2.457 5.184 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.054 -4.118 4.636 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.646 -2.551 5.718 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.370 -1.494 5.107 1.00 0.00 H new ATOM 138 N TYR A 15 2.547 -3.218 -0.227 1.00 0.00 N ATOM 139 CA TYR A 15 3.630 -2.455 -0.813 1.00 0.00 C ATOM 140 C TYR A 15 4.945 -3.027 -0.297 1.00 0.00 C ATOM 141 O TYR A 15 5.967 -3.025 -0.980 1.00 0.00 O ATOM 142 CB TYR A 15 3.473 -0.976 -0.430 1.00 0.00 C ATOM 143 CG TYR A 15 4.217 -0.569 0.825 1.00 0.00 C ATOM 144 CD1 TYR A 15 3.904 -1.137 2.054 1.00 0.00 C ATOM 145 CD2 TYR A 15 5.225 0.386 0.780 1.00 0.00 C ATOM 146 CE1 TYR A 15 4.576 -0.763 3.203 1.00 0.00 C ATOM 147 CE2 TYR A 15 5.901 0.763 1.924 1.00 0.00 C ATOM 148 CZ TYR A 15 5.573 0.186 3.133 1.00 0.00 C ATOM 149 OH TYR A 15 6.243 0.560 4.275 1.00 0.00 O ATOM 0 HA TYR A 15 3.616 -2.522 -1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.821 -0.360 -1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.413 -0.759 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.124 -1.882 2.113 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.484 0.841 -0.165 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.321 -1.213 4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.683 1.506 1.872 1.00 0.00 H new ATOM 0 HH TYR A 15 6.915 1.237 4.053 1.00 0.00 H new ATOM 159 N THR A 16 4.869 -3.548 0.924 1.00 0.00 N ATOM 160 CA THR A 16 5.993 -4.173 1.586 1.00 0.00 C ATOM 161 C THR A 16 6.053 -5.646 1.207 1.00 0.00 C ATOM 162 O THR A 16 7.130 -6.231 1.083 1.00 0.00 O ATOM 163 CB THR A 16 5.833 -4.028 3.099 1.00 0.00 C ATOM 164 OG1 THR A 16 7.067 -4.234 3.763 1.00 0.00 O ATOM 165 CG2 THR A 16 4.820 -4.986 3.695 1.00 0.00 C ATOM 0 H THR A 16 4.014 -3.545 1.481 1.00 0.00 H new ATOM 0 HA THR A 16 6.919 -3.689 1.275 1.00 0.00 H new ATOM 0 HB THR A 16 5.474 -3.010 3.249 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.939 -4.134 4.729 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.758 -4.827 4.772 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.843 -4.808 3.245 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.129 -6.012 3.497 1.00 0.00 H new ATOM 173 N SER A 17 4.871 -6.237 1.036 1.00 0.00 N ATOM 174 CA SER A 17 4.756 -7.650 0.683 1.00 0.00 C ATOM 175 C SER A 17 5.697 -8.031 -0.461 1.00 0.00 C ATOM 176 O SER A 17 6.876 -8.306 -0.240 1.00 0.00 O ATOM 177 CB SER A 17 3.303 -7.992 0.330 1.00 0.00 C ATOM 178 OG SER A 17 3.204 -9.299 -0.212 1.00 0.00 O ATOM 0 H SER A 17 3.977 -5.756 1.137 1.00 0.00 H new ATOM 0 HA SER A 17 5.055 -8.235 1.553 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.681 -7.917 1.222 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.919 -7.267 -0.388 1.00 0.00 H new ATOM 0 HG SER A 17 2.268 -9.494 -0.427 1.00 0.00 H new ATOM 184 N GLU A 18 5.170 -8.056 -1.677 1.00 0.00 N ATOM 185 CA GLU A 18 5.962 -8.417 -2.850 1.00 0.00 C ATOM 186 C GLU A 18 7.176 -7.504 -3.006 1.00 0.00 C ATOM 187 O GLU A 18 8.294 -7.981 -3.203 1.00 0.00 O ATOM 188 CB GLU A 18 5.107 -8.372 -4.121 1.00 0.00 C ATOM 189 CG GLU A 18 3.692 -8.895 -3.931 1.00 0.00 C ATOM 190 CD GLU A 18 3.041 -9.305 -5.238 1.00 0.00 C ATOM 191 OE1 GLU A 18 3.287 -10.441 -5.692 1.00 0.00 O ATOM 192 OE2 GLU A 18 2.287 -8.488 -5.807 1.00 0.00 O ATOM 0 H GLU A 18 4.196 -7.831 -1.880 1.00 0.00 H new ATOM 0 HA GLU A 18 6.318 -9.436 -2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.059 -7.343 -4.478 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.599 -8.957 -4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.712 -9.750 -3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.085 -8.126 -3.453 1.00 0.00 H new ATOM 199 N PRO A 19 6.979 -6.173 -2.939 1.00 0.00 N ATOM 200 CA PRO A 19 8.060 -5.203 -3.092 1.00 0.00 C ATOM 201 C PRO A 19 8.928 -5.057 -1.843 1.00 0.00 C ATOM 202 O PRO A 19 9.446 -3.975 -1.567 1.00 0.00 O ATOM 203 CB PRO A 19 7.336 -3.879 -3.384 1.00 0.00 C ATOM 204 CG PRO A 19 5.886 -4.223 -3.497 1.00 0.00 C ATOM 205 CD PRO A 19 5.699 -5.503 -2.739 1.00 0.00 C ATOM 0 HA PRO A 19 8.749 -5.517 -3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.505 -3.157 -2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.704 -3.427 -4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.264 -3.430 -3.081 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.595 -4.342 -4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.494 -5.324 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.868 -6.089 -3.130 1.00 0.00 H new ATOM 213 N ALA A 20 9.091 -6.140 -1.093 1.00 0.00 N ATOM 214 CA ALA A 20 9.906 -6.109 0.116 1.00 0.00 C ATOM 215 C ALA A 20 11.324 -5.665 -0.202 1.00 0.00 C ATOM 216 O ALA A 20 11.983 -5.003 0.600 1.00 0.00 O ATOM 217 CB ALA A 20 9.909 -7.472 0.791 1.00 0.00 C ATOM 0 H ALA A 20 8.672 -7.047 -1.299 1.00 0.00 H new ATOM 0 HA ALA A 20 9.470 -5.385 0.804 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.522 -7.431 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.889 -7.748 1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.318 -8.216 0.107 1.00 0.00 H new ATOM 223 N GLN A 21 11.776 -6.029 -1.389 1.00 0.00 N ATOM 224 CA GLN A 21 13.111 -5.673 -1.854 1.00 0.00 C ATOM 225 C GLN A 21 13.097 -4.307 -2.536 1.00 0.00 C ATOM 226 O GLN A 21 14.119 -3.624 -2.600 1.00 0.00 O ATOM 227 CB GLN A 21 13.639 -6.735 -2.819 1.00 0.00 C ATOM 228 CG GLN A 21 13.811 -8.105 -2.184 1.00 0.00 C ATOM 229 CD GLN A 21 13.889 -9.218 -3.210 1.00 0.00 C ATOM 230 OE1 GLN A 21 12.917 -9.501 -3.911 1.00 0.00 O ATOM 231 NE2 GLN A 21 15.049 -9.856 -3.305 1.00 0.00 N ATOM 0 H GLN A 21 11.234 -6.577 -2.057 1.00 0.00 H new ATOM 0 HA GLN A 21 13.772 -5.623 -0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.955 -6.819 -3.663 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.599 -6.406 -3.218 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.718 -8.110 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.977 -8.296 -1.509 1.00 0.00 H new ATOM 0 HE21 GLN A 21 15.829 -9.589 -2.704 1.00 0.00 H new ATOM 0 HE22 GLN A 21 15.161 -10.614 -3.979 1.00 0.00 H new