USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 7 THR OG1 : rot 4:sc= -0.589 USER MOD Set 1.2: A 9 ASN : amide:sc= -2.79 K(o=-3.4,f=-4.2!) USER MOD Single : A 12 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.049) USER MOD Single : A 14 THR OG1 : rot -47:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 4.939 8.780 -2.916 1.00 0.00 N ATOM 58 CA GLU A 6 6.200 8.359 -2.314 1.00 0.00 C ATOM 59 C GLU A 6 5.973 7.667 -0.970 1.00 0.00 C ATOM 60 O GLU A 6 6.903 7.520 -0.177 1.00 0.00 O ATOM 61 CB GLU A 6 7.124 9.563 -2.127 1.00 0.00 C ATOM 62 CG GLU A 6 7.849 9.976 -3.399 1.00 0.00 C ATOM 63 CD GLU A 6 9.293 10.364 -3.146 1.00 0.00 C ATOM 64 OE1 GLU A 6 9.585 10.875 -2.045 1.00 0.00 O ATOM 65 OE2 GLU A 6 10.129 10.157 -4.050 1.00 0.00 O ATOM 0 HA GLU A 6 6.669 7.644 -2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.539 10.407 -1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.861 9.330 -1.358 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.817 9.154 -4.114 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.325 10.816 -3.855 1.00 0.00 H new ATOM 72 N THR A 7 4.737 7.243 -0.715 1.00 0.00 N ATOM 73 CA THR A 7 4.404 6.569 0.533 1.00 0.00 C ATOM 74 C THR A 7 4.082 5.098 0.291 1.00 0.00 C ATOM 75 O THR A 7 4.370 4.242 1.127 1.00 0.00 O ATOM 76 CB THR A 7 3.218 7.258 1.209 1.00 0.00 C ATOM 77 OG1 THR A 7 2.697 6.453 2.253 1.00 0.00 O ATOM 78 CG2 THR A 7 2.082 7.565 0.257 1.00 0.00 C ATOM 0 H THR A 7 3.952 7.355 -1.357 1.00 0.00 H new ATOM 0 HA THR A 7 5.272 6.628 1.189 1.00 0.00 H new ATOM 0 HB THR A 7 3.613 8.198 1.595 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.250 5.650 2.354 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.273 8.053 0.801 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.438 8.226 -0.533 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.715 6.638 -0.183 1.00 0.00 H new ATOM 83 N GLU A 8 3.484 4.811 -0.861 1.00 0.00 N ATOM 84 CA GLU A 8 3.122 3.443 -1.217 1.00 0.00 C ATOM 85 C GLU A 8 2.150 2.852 -0.200 1.00 0.00 C ATOM 86 O GLU A 8 2.111 1.639 0.002 1.00 0.00 O ATOM 87 CB GLU A 8 4.376 2.571 -1.308 1.00 0.00 C ATOM 88 CG GLU A 8 4.176 1.301 -2.119 1.00 0.00 C ATOM 89 CD GLU A 8 4.871 0.102 -1.506 1.00 0.00 C ATOM 90 OE1 GLU A 8 4.404 -0.380 -0.453 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.882 -0.355 -2.079 1.00 0.00 O ATOM 0 H GLU A 8 3.240 5.508 -1.565 1.00 0.00 H new ATOM 0 HA GLU A 8 2.630 3.466 -2.189 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.182 3.154 -1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.696 2.303 -0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.109 1.093 -2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 8 4.553 1.457 -3.130 1.00 0.00 H new ATOM 98 N ASN A 9 1.365 3.717 0.437 1.00 0.00 N ATOM 99 CA ASN A 9 0.392 3.277 1.432 1.00 0.00 C ATOM 100 C ASN A 9 -0.388 4.463 1.992 1.00 0.00 C ATOM 101 O ASN A 9 -0.021 5.030 3.021 1.00 0.00 O ATOM 102 CB ASN A 9 1.091 2.528 2.570 1.00 0.00 C ATOM 103 CG ASN A 9 2.355 3.224 3.036 1.00 0.00 C ATOM 104 OD1 ASN A 9 2.312 4.352 3.527 1.00 0.00 O ATOM 105 ND2 ASN A 9 3.490 2.553 2.884 1.00 0.00 N ATOM 0 H ASN A 9 1.384 4.725 0.282 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.309 2.602 0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.404 2.429 3.411 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.337 1.519 2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.373 2.970 3.179 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.480 1.620 2.472 1.00 0.00 H new ATOM 110 N PHE A 10 -1.466 4.833 1.307 1.00 0.00 N ATOM 111 CA PHE A 10 -2.297 5.951 1.739 1.00 0.00 C ATOM 112 C PHE A 10 -3.778 5.597 1.656 1.00 0.00 C ATOM 113 O PHE A 10 -4.496 5.658 2.655 1.00 0.00 O ATOM 114 CB PHE A 10 -2.006 7.193 0.891 1.00 0.00 C ATOM 115 CG PHE A 10 -1.847 6.901 -0.574 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.707 6.273 -1.049 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.836 7.256 -1.477 1.00 0.00 C ATOM 118 CE1 PHE A 10 -0.558 6.004 -2.396 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.693 6.990 -2.825 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.551 6.362 -3.285 1.00 0.00 C ATOM 0 H PHE A 10 -1.784 4.376 0.452 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.054 6.167 2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.816 7.910 1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.096 7.668 1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.074 5.991 -0.359 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.730 7.747 -1.122 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.336 5.514 -2.753 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.472 7.272 -3.518 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.436 6.152 -4.338 1.00 0.00 H new ATOM 130 N VAL A 11 -4.231 5.226 0.462 1.00 0.00 N ATOM 131 CA VAL A 11 -5.629 4.864 0.254 1.00 0.00 C ATOM 132 C VAL A 11 -5.787 3.939 -0.948 1.00 0.00 C ATOM 133 O VAL A 11 -6.494 2.935 -0.881 1.00 0.00 O ATOM 134 CB VAL A 11 -6.510 6.114 0.051 1.00 0.00 C ATOM 135 CG1 VAL A 11 -7.968 5.723 -0.141 1.00 0.00 C ATOM 136 CG2 VAL A 11 -6.359 7.066 1.227 1.00 0.00 C ATOM 0 H VAL A 11 -3.651 5.168 -0.375 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.957 4.342 1.153 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.176 6.625 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.570 6.621 -0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.060 5.082 -1.018 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.320 5.185 0.740 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.987 7.943 1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.664 6.562 2.144 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.318 7.376 1.313 1.00 0.00 H new ATOM 140 N HIS A 12 -5.126 4.286 -2.046 1.00 0.00 N ATOM 141 CA HIS A 12 -5.195 3.487 -3.265 1.00 0.00 C ATOM 142 C HIS A 12 -4.847 2.027 -2.981 1.00 0.00 C ATOM 143 O HIS A 12 -5.656 1.130 -3.222 1.00 0.00 O ATOM 144 CB HIS A 12 -4.256 4.056 -4.330 1.00 0.00 C ATOM 145 CG HIS A 12 -4.954 4.900 -5.352 1.00 0.00 C ATOM 146 ND1 HIS A 12 -4.505 6.148 -5.732 1.00 0.00 N ATOM 147 CD2 HIS A 12 -6.075 4.669 -6.074 1.00 0.00 C ATOM 148 CE1 HIS A 12 -5.322 6.648 -6.642 1.00 0.00 C ATOM 149 NE2 HIS A 12 -6.282 5.770 -6.869 1.00 0.00 N ATOM 0 H HIS A 12 -4.536 5.115 -2.118 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.218 3.529 -3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.485 4.653 -3.842 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.750 3.233 -4.834 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.692 3.784 -6.033 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.222 7.612 -7.119 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.052 5.890 -7.527 1.00 0.00 H new ATOM 158 N PRO A 13 -3.635 1.767 -2.458 1.00 0.00 N ATOM 159 CA PRO A 13 -3.188 0.411 -2.138 1.00 0.00 C ATOM 160 C PRO A 13 -3.714 -0.071 -0.789 1.00 0.00 C ATOM 161 O PRO A 13 -2.946 -0.523 0.061 1.00 0.00 O ATOM 162 CB PRO A 13 -1.671 0.562 -2.097 1.00 0.00 C ATOM 163 CG PRO A 13 -1.453 1.953 -1.608 1.00 0.00 C ATOM 164 CD PRO A 13 -2.604 2.774 -2.135 1.00 0.00 C ATOM 0 HA PRO A 13 -3.546 -0.326 -2.857 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.216 -0.170 -1.430 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.230 0.413 -3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.422 1.982 -0.519 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.501 2.345 -1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.960 3.487 -1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.316 3.348 -3.015 1.00 0.00 H new ATOM 172 N THR A 14 -5.026 0.030 -0.596 1.00 0.00 N ATOM 173 CA THR A 14 -5.649 -0.393 0.653 1.00 0.00 C ATOM 174 C THR A 14 -6.314 -1.756 0.493 1.00 0.00 C ATOM 175 O THR A 14 -7.366 -2.018 1.078 1.00 0.00 O ATOM 176 CB THR A 14 -6.679 0.642 1.110 1.00 0.00 C ATOM 177 OG1 THR A 14 -7.203 0.299 2.380 1.00 0.00 O ATOM 178 CG2 THR A 14 -7.846 0.788 0.157 1.00 0.00 C ATOM 0 H THR A 14 -5.677 0.401 -1.288 1.00 0.00 H new ATOM 0 HA THR A 14 -4.869 -0.476 1.410 1.00 0.00 H new ATOM 0 HB THR A 14 -6.140 1.589 1.146 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.455 -0.648 2.385 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.538 1.537 0.541 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.480 1.100 -0.821 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.361 -0.168 0.064 1.00 0.00 H new ATOM 183 N GLY A 15 -5.696 -2.623 -0.303 1.00 0.00 N ATOM 184 CA GLY A 15 -6.242 -3.948 -0.525 1.00 0.00 C ATOM 185 C GLY A 15 -5.810 -4.538 -1.852 1.00 0.00 C ATOM 186 O GLY A 15 -6.509 -4.403 -2.857 1.00 0.00 O ATOM 0 H GLY A 15 -4.826 -2.430 -0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.926 -4.608 0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.330 -3.900 -0.489 1.00 0.00 H new