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 Set 1.1: A 13 THR OG1 : rot -91:sc= 1.34 USER MOD Set 1.2: A 14 ASN : amide:sc= 1.27 K(o=2.6,f=1.2) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -12.949 2.626 2.211 1.00 0.00 N ATOM 47 CA LEU A 3 -12.410 1.392 2.776 1.00 0.00 C ATOM 48 C LEU A 3 -11.481 0.662 1.814 1.00 0.00 C ATOM 49 O LEU A 3 -10.308 0.442 2.119 1.00 0.00 O ATOM 50 CB LEU A 3 -13.558 0.479 3.149 1.00 0.00 C ATOM 51 CG LEU A 3 -13.270 -0.593 4.207 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.570 -1.206 4.691 1.00 0.00 C ATOM 53 CD2 LEU A 3 -12.364 -1.680 3.652 1.00 0.00 C ATOM 0 HA LEU A 3 -11.822 1.662 3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.382 1.097 3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.903 -0.020 2.244 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.760 -0.115 5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.356 -1.966 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.198 -0.430 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.092 -1.663 3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.177 -2.427 4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.846 -2.155 2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.418 -1.239 3.336 1.00 0.00 H new ATOM 65 N ILE A 4 -12.021 0.263 0.673 1.00 0.00 N ATOM 66 CA ILE A 4 -11.263 -0.508 -0.308 1.00 0.00 C ATOM 67 C ILE A 4 -10.016 0.249 -0.748 1.00 0.00 C ATOM 68 O ILE A 4 -8.956 -0.340 -0.931 1.00 0.00 O ATOM 69 CB ILE A 4 -12.135 -0.878 -1.531 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.243 -1.854 -1.111 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.294 -1.474 -2.653 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.731 -3.164 -0.548 1.00 0.00 C ATOM 0 H ILE A 4 -12.984 0.460 0.400 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.951 -1.435 0.173 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.592 0.036 -1.911 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.874 -1.372 -0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.874 -2.064 -1.974 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.937 -1.723 -3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.544 -0.749 -2.970 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.798 -2.377 -2.296 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.575 -3.797 -0.275 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.125 -3.671 -1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.124 -2.968 0.336 1.00 0.00 H new ATOM 84 N HIS A 5 -10.133 1.561 -0.865 1.00 0.00 N ATOM 85 CA HIS A 5 -8.994 2.385 -1.243 1.00 0.00 C ATOM 86 C HIS A 5 -8.004 2.494 -0.089 1.00 0.00 C ATOM 87 O HIS A 5 -6.814 2.723 -0.301 1.00 0.00 O ATOM 88 CB HIS A 5 -9.445 3.778 -1.682 1.00 0.00 C ATOM 89 CG HIS A 5 -10.060 3.809 -3.044 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.576 4.591 -4.068 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.132 3.157 -3.548 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.323 4.420 -5.139 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.272 3.554 -4.850 1.00 0.00 N ATOM 0 H HIS A 5 -10.998 2.077 -0.705 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.499 1.903 -2.086 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.165 4.162 -0.959 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.587 4.450 -1.665 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.760 2.454 -3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.181 4.907 -6.092 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.995 3.231 -5.493 1.00 0.00 H new ATOM 102 N ALA A 6 -8.494 2.308 1.130 1.00 0.00 N ATOM 103 CA ALA A 6 -7.644 2.407 2.305 1.00 0.00 C ATOM 104 C ALA A 6 -6.810 1.145 2.467 1.00 0.00 C ATOM 105 O ALA A 6 -5.602 1.213 2.680 1.00 0.00 O ATOM 106 CB ALA A 6 -8.477 2.663 3.551 1.00 0.00 C ATOM 0 H ALA A 6 -9.470 2.089 1.328 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.968 3.251 2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.821 2.734 4.419 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.028 3.597 3.435 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.180 1.842 3.693 1.00 0.00 H new ATOM 112 N VAL A 7 -7.457 -0.007 2.345 1.00 0.00 N ATOM 113 CA VAL A 7 -6.765 -1.282 2.476 1.00 0.00 C ATOM 114 C VAL A 7 -5.835 -1.527 1.286 1.00 0.00 C ATOM 115 O VAL A 7 -4.739 -2.060 1.453 1.00 0.00 O ATOM 116 CB VAL A 7 -7.751 -2.463 2.648 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.787 -2.482 1.541 1.00 0.00 C ATOM 118 CG2 VAL A 7 -7.004 -3.792 2.708 1.00 0.00 C ATOM 0 H VAL A 7 -8.456 -0.085 2.156 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.161 -1.225 3.382 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.274 -2.321 3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.464 -3.323 1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.355 -1.552 1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.288 -2.585 0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.719 -4.606 2.829 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.443 -3.936 1.785 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.316 -3.785 3.553 1.00 0.00 H new ATOM 128 N ARG A 8 -6.259 -1.120 0.092 1.00 0.00 N ATOM 129 CA ARG A 8 -5.407 -1.226 -1.086 1.00 0.00 C ATOM 130 C ARG A 8 -4.173 -0.351 -0.929 1.00 0.00 C ATOM 131 O ARG A 8 -3.047 -0.836 -1.012 1.00 0.00 O ATOM 132 CB ARG A 8 -6.170 -0.845 -2.358 1.00 0.00 C ATOM 133 CG ARG A 8 -6.790 -2.029 -3.086 1.00 0.00 C ATOM 134 CD ARG A 8 -7.782 -2.782 -2.216 1.00 0.00 C ATOM 135 NE ARG A 8 -8.482 -3.827 -2.963 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.237 -4.771 -2.402 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.346 -4.846 -1.082 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.873 -5.648 -3.165 1.00 0.00 N ATOM 0 H ARG A 8 -7.180 -0.717 -0.083 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.093 -2.265 -1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.958 -0.138 -2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.490 -0.330 -3.037 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.293 -1.677 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.001 -2.709 -3.407 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.257 -3.229 -1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.509 -2.081 -1.805 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.386 -3.834 -3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.850 -4.179 -0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.925 -5.571 -0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.784 -5.600 -4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.451 -6.371 -2.737 1.00 0.00 H new ATOM 152 N GLY A 9 -4.395 0.933 -0.671 1.00 0.00 N ATOM 153 CA GLY A 9 -3.292 1.858 -0.469 1.00 0.00 C ATOM 154 C GLY A 9 -2.378 1.414 0.656 1.00 0.00 C ATOM 155 O GLY A 9 -1.172 1.664 0.623 1.00 0.00 O ATOM 0 H GLY A 9 -5.322 1.352 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.717 1.944 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.686 2.849 -0.246 1.00 0.00 H new ATOM 159 N TYR A 10 -2.964 0.744 1.642 1.00 0.00 N ATOM 160 CA TYR A 10 -2.223 0.181 2.762 1.00 0.00 C ATOM 161 C TYR A 10 -1.087 -0.724 2.284 1.00 0.00 C ATOM 162 O TYR A 10 0.082 -0.441 2.545 1.00 0.00 O ATOM 163 CB TYR A 10 -3.187 -0.585 3.679 1.00 0.00 C ATOM 164 CG TYR A 10 -2.532 -1.570 4.622 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.645 -1.152 5.607 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.820 -2.926 4.530 1.00 0.00 C ATOM 167 CE1 TYR A 10 -1.061 -2.061 6.472 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.241 -3.838 5.387 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.362 -3.403 6.356 1.00 0.00 C ATOM 170 OH TYR A 10 -0.791 -4.315 7.217 1.00 0.00 O ATOM 0 H TYR A 10 -3.969 0.576 1.686 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.767 0.997 3.323 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.753 0.136 4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.904 -1.122 3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.408 -0.102 5.699 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.509 -3.272 3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.374 -1.722 7.233 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.475 -4.889 5.300 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.110 -5.215 6.999 1.00 0.00 H new ATOM 180 N TRP A 11 -1.412 -1.792 1.565 1.00 0.00 N ATOM 181 CA TRP A 11 -0.387 -2.746 1.166 1.00 0.00 C ATOM 182 C TRP A 11 0.450 -2.207 0.012 1.00 0.00 C ATOM 183 O TRP A 11 1.637 -2.511 -0.094 1.00 0.00 O ATOM 184 CB TRP A 11 -0.986 -4.122 0.832 1.00 0.00 C ATOM 185 CG TRP A 11 -1.935 -4.162 -0.327 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.284 -3.985 -0.277 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.618 -4.446 -1.696 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.827 -4.126 -1.528 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.824 -4.406 -2.420 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.432 -4.719 -2.380 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.879 -4.637 -3.793 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.486 -4.946 -3.742 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.702 -4.902 -4.436 1.00 0.00 C ATOM 0 H TRP A 11 -2.357 -2.016 1.252 1.00 0.00 H new ATOM 0 HA TRP A 11 0.276 -2.885 2.020 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.168 -4.813 0.630 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.506 -4.494 1.715 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.845 -3.765 0.619 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.817 -4.037 -1.758 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.511 -4.752 -1.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.816 -4.608 -4.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.425 -5.161 -4.281 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.710 -5.081 -5.501 1.00 0.00 H new ATOM 204 N LEU A 12 -0.153 -1.369 -0.817 1.00 0.00 N ATOM 205 CA LEU A 12 0.545 -0.774 -1.948 1.00 0.00 C ATOM 206 C LEU A 12 1.704 0.108 -1.496 1.00 0.00 C ATOM 207 O LEU A 12 2.679 0.269 -2.219 1.00 0.00 O ATOM 208 CB LEU A 12 -0.430 0.038 -2.794 1.00 0.00 C ATOM 209 CG LEU A 12 -1.469 -0.790 -3.547 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.547 0.110 -4.132 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.804 -1.592 -4.653 1.00 0.00 C ATOM 0 H LEU A 12 -1.128 -1.084 -0.728 1.00 0.00 H new ATOM 0 HA LEU A 12 0.959 -1.585 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.949 0.745 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.139 0.625 -3.515 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.935 -1.479 -2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.278 -0.498 -4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.043 0.653 -3.328 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.093 0.820 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.557 -2.177 -5.181 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.316 -0.913 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.061 -2.262 -4.220 1.00 0.00 H new ATOM 223 N THR A 13 1.583 0.701 -0.318 1.00 0.00 N ATOM 224 CA THR A 13 2.650 1.529 0.230 1.00 0.00 C ATOM 225 C THR A 13 3.593 0.728 1.133 1.00 0.00 C ATOM 226 O THR A 13 4.729 1.139 1.387 1.00 0.00 O ATOM 227 CB THR A 13 2.072 2.720 1.016 1.00 0.00 C ATOM 228 OG1 THR A 13 1.066 2.264 1.931 1.00 0.00 O ATOM 229 CG2 THR A 13 1.474 3.748 0.071 1.00 0.00 C ATOM 0 H THR A 13 0.758 0.625 0.277 1.00 0.00 H new ATOM 0 HA THR A 13 3.226 1.901 -0.618 1.00 0.00 H new ATOM 0 HB THR A 13 2.883 3.188 1.574 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.189 2.292 1.494 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.071 4.581 0.647 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.247 4.114 -0.605 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.674 3.287 -0.509 1.00 0.00 H new ATOM 237 N ASN A 14 3.121 -0.419 1.606 1.00 0.00 N ATOM 238 CA ASN A 14 3.829 -1.175 2.640 1.00 0.00 C ATOM 239 C ASN A 14 4.638 -2.346 2.096 1.00 0.00 C ATOM 240 O ASN A 14 5.705 -2.652 2.617 1.00 0.00 O ATOM 241 CB ASN A 14 2.843 -1.690 3.675 1.00 0.00 C ATOM 242 CG ASN A 14 2.632 -0.719 4.823 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.346 -0.764 5.826 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.653 0.158 4.690 1.00 0.00 N ATOM 0 H ASN A 14 2.251 -0.849 1.292 1.00 0.00 H new ATOM 0 HA ASN A 14 4.537 -0.479 3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.886 -1.887 3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.202 -2.640 4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.466 0.830 5.434 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.084 0.163 3.843 1.00 0.00 H new