USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= 0 X(o=0,f=-0.00038) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -94:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.054 2.370 2.092 1.00 0.00 N ATOM 47 CA LEU A 3 -12.171 1.449 2.788 1.00 0.00 C ATOM 48 C LEU A 3 -11.405 0.560 1.836 1.00 0.00 C ATOM 49 O LEU A 3 -10.309 0.110 2.155 1.00 0.00 O ATOM 50 CB LEU A 3 -12.937 0.591 3.795 1.00 0.00 C ATOM 51 CG LEU A 3 -14.299 0.056 3.341 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.148 -1.174 2.460 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.154 -0.265 4.547 1.00 0.00 C ATOM 0 HA LEU A 3 -11.451 2.066 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.310 -0.258 4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.086 1.179 4.701 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.787 0.830 2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.133 -1.527 2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.565 -0.918 1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.637 -1.960 3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.121 -0.645 4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.656 -1.020 5.155 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.302 0.638 5.139 1.00 0.00 H new ATOM 65 N ILE A 4 -11.981 0.301 0.677 1.00 0.00 N ATOM 66 CA ILE A 4 -11.296 -0.484 -0.327 1.00 0.00 C ATOM 67 C ILE A 4 -10.001 0.215 -0.733 1.00 0.00 C ATOM 68 O ILE A 4 -8.952 -0.413 -0.840 1.00 0.00 O ATOM 69 CB ILE A 4 -12.178 -0.738 -1.571 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.427 -1.538 -1.184 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.393 -1.470 -2.653 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.125 -2.883 -0.553 1.00 0.00 C ATOM 0 H ILE A 4 -12.913 0.620 0.411 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.069 -1.456 0.111 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.490 0.227 -1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.024 -0.947 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.037 -1.694 -2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.035 -1.637 -3.518 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.534 -0.868 -2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.048 -2.429 -2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.059 -3.388 -0.308 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.556 -3.494 -1.254 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.543 -2.736 0.356 1.00 0.00 H new ATOM 84 N HIS A 5 -10.071 1.529 -0.905 1.00 0.00 N ATOM 85 CA HIS A 5 -8.887 2.314 -1.239 1.00 0.00 C ATOM 86 C HIS A 5 -7.940 2.371 -0.051 1.00 0.00 C ATOM 87 O HIS A 5 -6.722 2.416 -0.219 1.00 0.00 O ATOM 88 CB HIS A 5 -9.268 3.735 -1.664 1.00 0.00 C ATOM 89 CG HIS A 5 -9.860 3.823 -3.033 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.248 4.483 -4.072 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.026 3.348 -3.526 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.013 4.414 -5.142 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.097 3.730 -4.840 1.00 0.00 N ATOM 0 H HIS A 5 -10.930 2.072 -0.820 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.388 1.826 -2.076 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.980 4.139 -0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.380 4.366 -1.622 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.764 2.774 -2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.789 4.846 -6.106 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.863 3.519 -5.479 1.00 0.00 H new ATOM 102 N ALA A 6 -8.505 2.359 1.150 1.00 0.00 N ATOM 103 CA ALA A 6 -7.707 2.388 2.366 1.00 0.00 C ATOM 104 C ALA A 6 -6.849 1.134 2.479 1.00 0.00 C ATOM 105 O ALA A 6 -5.637 1.220 2.665 1.00 0.00 O ATOM 106 CB ALA A 6 -8.601 2.538 3.588 1.00 0.00 C ATOM 0 H ALA A 6 -9.513 2.329 1.306 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.043 3.251 2.318 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.987 2.558 4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.166 3.467 3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.292 1.697 3.639 1.00 0.00 H new ATOM 112 N VAL A 7 -7.481 -0.030 2.340 1.00 0.00 N ATOM 113 CA VAL A 7 -6.769 -1.299 2.444 1.00 0.00 C ATOM 114 C VAL A 7 -5.839 -1.518 1.245 1.00 0.00 C ATOM 115 O VAL A 7 -4.725 -2.011 1.408 1.00 0.00 O ATOM 116 CB VAL A 7 -7.738 -2.500 2.605 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.781 -2.516 1.504 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.975 -3.816 2.635 1.00 0.00 C ATOM 0 H VAL A 7 -8.480 -0.119 2.156 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.160 -1.242 3.346 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.254 -2.381 3.558 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.445 -3.369 1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.362 -1.594 1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.287 -2.596 0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.678 -4.641 2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.421 -3.937 1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.279 -3.814 3.474 1.00 0.00 H new ATOM 128 N ARG A 8 -6.283 -1.136 0.047 1.00 0.00 N ATOM 129 CA ARG A 8 -5.432 -1.234 -1.136 1.00 0.00 C ATOM 130 C ARG A 8 -4.196 -0.365 -0.970 1.00 0.00 C ATOM 131 O ARG A 8 -3.070 -0.860 -1.025 1.00 0.00 O ATOM 132 CB ARG A 8 -6.189 -0.839 -2.407 1.00 0.00 C ATOM 133 CG ARG A 8 -6.812 -2.015 -3.149 1.00 0.00 C ATOM 134 CD ARG A 8 -7.838 -2.745 -2.299 1.00 0.00 C ATOM 135 NE ARG A 8 -8.466 -3.853 -3.014 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.106 -4.853 -2.411 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.219 -4.868 -1.089 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.639 -5.831 -3.132 1.00 0.00 N ATOM 0 H ARG A 8 -7.215 -0.761 -0.128 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.126 -2.275 -1.239 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.975 -0.131 -2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.505 -0.320 -3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.287 -1.657 -4.062 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.028 -2.711 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.356 -3.124 -1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.606 -2.042 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.411 -3.861 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.816 -4.113 -0.534 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.709 -5.634 -0.628 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.559 -5.817 -4.149 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.129 -6.597 -2.670 1.00 0.00 H new ATOM 152 N GLY A 9 -4.416 0.923 -0.732 1.00 0.00 N ATOM 153 CA GLY A 9 -3.318 1.845 -0.520 1.00 0.00 C ATOM 154 C GLY A 9 -2.422 1.408 0.619 1.00 0.00 C ATOM 155 O GLY A 9 -1.222 1.682 0.615 1.00 0.00 O ATOM 0 H GLY A 9 -5.343 1.347 -0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.730 1.924 -1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.714 2.838 -0.309 1.00 0.00 H new ATOM 159 N TYR A 10 -3.013 0.713 1.589 1.00 0.00 N ATOM 160 CA TYR A 10 -2.271 0.173 2.717 1.00 0.00 C ATOM 161 C TYR A 10 -1.138 -0.731 2.243 1.00 0.00 C ATOM 162 O TYR A 10 0.031 -0.410 2.441 1.00 0.00 O ATOM 163 CB TYR A 10 -3.215 -0.583 3.665 1.00 0.00 C ATOM 164 CG TYR A 10 -2.529 -1.607 4.546 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.756 -2.965 4.360 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.651 -1.220 5.551 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.128 -3.908 5.149 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.020 -2.159 6.344 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.262 -3.500 6.139 1.00 0.00 C ATOM 170 OH TYR A 10 -0.632 -4.438 6.926 1.00 0.00 O ATOM 0 H TYR A 10 -4.013 0.512 1.612 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.826 1.004 3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.728 0.140 4.300 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.980 -1.085 3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.435 -3.288 3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.459 -0.170 5.715 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.315 -4.960 4.991 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.340 -1.843 7.121 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.054 -3.985 7.575 1.00 0.00 H new ATOM 180 N TRP A 11 -1.463 -1.842 1.595 1.00 0.00 N ATOM 181 CA TRP A 11 -0.425 -2.781 1.202 1.00 0.00 C ATOM 182 C TRP A 11 0.433 -2.202 0.088 1.00 0.00 C ATOM 183 O TRP A 11 1.637 -2.435 0.045 1.00 0.00 O ATOM 184 CB TRP A 11 -0.998 -4.156 0.818 1.00 0.00 C ATOM 185 CG TRP A 11 -1.934 -4.182 -0.356 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.287 -4.015 -0.325 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.593 -4.439 -1.723 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.806 -4.144 -1.588 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.787 -4.399 -2.464 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.391 -4.692 -2.394 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.817 -4.605 -3.841 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.422 -4.896 -3.762 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.628 -4.851 -4.472 1.00 0.00 C ATOM 0 H TRP A 11 -2.413 -2.110 1.336 1.00 0.00 H new ATOM 0 HA TRP A 11 0.213 -2.943 2.071 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.165 -4.827 0.607 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.523 -4.562 1.683 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.865 -3.811 0.564 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.793 -4.063 -1.834 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.544 -4.727 -1.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.746 -4.572 -4.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.499 -5.093 -4.291 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.620 -5.014 -5.540 1.00 0.00 H new ATOM 204 N LEU A 12 -0.178 -1.400 -0.771 1.00 0.00 N ATOM 205 CA LEU A 12 0.534 -0.779 -1.877 1.00 0.00 C ATOM 206 C LEU A 12 1.688 0.091 -1.390 1.00 0.00 C ATOM 207 O LEU A 12 2.726 0.158 -2.035 1.00 0.00 O ATOM 208 CB LEU A 12 -0.431 0.049 -2.720 1.00 0.00 C ATOM 209 CG LEU A 12 -1.436 -0.771 -3.525 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.528 0.124 -4.091 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.731 -1.510 -4.650 1.00 0.00 C ATOM 0 H LEU A 12 -1.169 -1.164 -0.723 1.00 0.00 H new ATOM 0 HA LEU A 12 0.958 -1.575 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.977 0.726 -2.063 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.146 0.668 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.897 -1.500 -2.858 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.234 -0.480 -4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.052 0.620 -3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.082 0.874 -4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.459 -2.091 -5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.248 -0.791 -5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.020 -2.179 -4.231 1.00 0.00 H new ATOM 223 N THR A 13 1.508 0.746 -0.249 1.00 0.00 N ATOM 224 CA THR A 13 2.547 1.608 0.307 1.00 0.00 C ATOM 225 C THR A 13 3.473 0.847 1.255 1.00 0.00 C ATOM 226 O THR A 13 4.513 1.361 1.671 1.00 0.00 O ATOM 227 CB THR A 13 1.931 2.803 1.056 1.00 0.00 C ATOM 228 OG1 THR A 13 0.954 2.343 1.996 1.00 0.00 O ATOM 229 CG2 THR A 13 1.282 3.770 0.085 1.00 0.00 C ATOM 0 H THR A 13 0.655 0.698 0.309 1.00 0.00 H new ATOM 0 HA THR A 13 3.135 1.970 -0.537 1.00 0.00 H new ATOM 0 HB THR A 13 2.731 3.321 1.586 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.066 2.365 1.582 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.853 4.607 0.637 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.031 4.142 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.494 3.257 -0.467 1.00 0.00 H new ATOM 237 N ASN A 14 3.097 -0.377 1.589 1.00 0.00 N ATOM 238 CA ASN A 14 3.835 -1.159 2.577 1.00 0.00 C ATOM 239 C ASN A 14 4.765 -2.178 1.935 1.00 0.00 C ATOM 240 O ASN A 14 5.828 -2.472 2.478 1.00 0.00 O ATOM 241 CB ASN A 14 2.867 -1.852 3.524 1.00 0.00 C ATOM 242 CG ASN A 14 2.533 -0.990 4.730 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.170 -1.094 5.779 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.540 -0.129 4.589 1.00 0.00 N ATOM 0 H ASN A 14 2.287 -0.853 1.193 1.00 0.00 H new ATOM 0 HA ASN A 14 4.460 -0.464 3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.950 -2.097 2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.301 -2.793 3.861 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.278 0.479 5.365 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.036 -0.072 3.704 1.00 0.00 H new