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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.157 X(o=-0.16,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0271 X(o=-0.027,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 4.622 6.954 -7.148 1.00 0.00 N ATOM 58 CA GLU A 6 3.589 6.590 -8.110 1.00 0.00 C ATOM 59 C GLU A 6 2.334 6.093 -7.399 1.00 0.00 C ATOM 60 O GLU A 6 1.217 6.297 -7.874 1.00 0.00 O ATOM 61 CB GLU A 6 4.108 5.515 -9.067 1.00 0.00 C ATOM 62 CG GLU A 6 5.133 6.031 -10.063 1.00 0.00 C ATOM 63 CD GLU A 6 5.599 4.958 -11.027 1.00 0.00 C ATOM 64 OE1 GLU A 6 5.477 3.762 -10.689 1.00 0.00 O ATOM 65 OE2 GLU A 6 6.087 5.314 -12.121 1.00 0.00 O ATOM 0 HA GLU A 6 3.331 7.481 -8.683 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.553 4.707 -8.486 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.266 5.089 -9.613 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.702 6.859 -10.627 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.993 6.427 -9.522 1.00 0.00 H new ATOM 72 N THR A 7 2.527 5.439 -6.259 1.00 0.00 N ATOM 73 CA THR A 7 1.411 4.912 -5.482 1.00 0.00 C ATOM 74 C THR A 7 1.876 4.453 -4.104 1.00 0.00 C ATOM 75 O THR A 7 2.084 3.262 -3.872 1.00 0.00 O ATOM 76 CB THR A 7 0.751 3.748 -6.223 1.00 0.00 C ATOM 77 OG1 THR A 7 1.701 3.051 -7.010 1.00 0.00 O ATOM 78 CG2 THR A 7 -0.372 4.182 -7.139 1.00 0.00 C ATOM 0 H THR A 7 3.445 5.261 -5.852 1.00 0.00 H new ATOM 0 HA THR A 7 0.682 5.712 -5.352 1.00 0.00 H new ATOM 0 HB THR A 7 0.337 3.108 -5.444 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.260 2.309 -7.475 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.796 3.308 -7.633 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.146 4.680 -6.555 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.016 4.871 -7.889 1.00 0.00 H new ATOM 83 N GLU A 8 2.038 5.406 -3.192 1.00 0.00 N ATOM 84 CA GLU A 8 2.479 5.100 -1.836 1.00 0.00 C ATOM 85 C GLU A 8 1.340 4.504 -1.015 1.00 0.00 C ATOM 86 O GLU A 8 0.269 4.207 -1.545 1.00 0.00 O ATOM 87 CB GLU A 8 3.010 6.362 -1.153 1.00 0.00 C ATOM 88 CG GLU A 8 4.215 6.110 -0.262 1.00 0.00 C ATOM 89 CD GLU A 8 4.144 6.874 1.045 1.00 0.00 C ATOM 90 OE1 GLU A 8 3.112 6.766 1.742 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.120 7.582 1.374 1.00 0.00 O ATOM 0 H GLU A 8 1.870 6.397 -3.367 1.00 0.00 H new ATOM 0 HA GLU A 8 3.281 4.364 -1.899 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.279 7.092 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.213 6.805 -0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.289 5.043 -0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.122 6.394 -0.795 1.00 0.00 H new ATOM 98 N ASN A 9 1.578 4.332 0.280 1.00 0.00 N ATOM 99 CA ASN A 9 0.572 3.772 1.175 1.00 0.00 C ATOM 100 C ASN A 9 -0.250 4.877 1.829 1.00 0.00 C ATOM 101 O ASN A 9 0.078 5.347 2.919 1.00 0.00 O ATOM 102 CB ASN A 9 1.238 2.911 2.250 1.00 0.00 C ATOM 103 CG ASN A 9 1.956 1.710 1.667 1.00 0.00 C ATOM 104 OD1 ASN A 9 1.464 0.584 1.736 1.00 0.00 O ATOM 105 ND2 ASN A 9 3.128 1.946 1.089 1.00 0.00 N ATOM 0 H ASN A 9 2.459 4.572 0.734 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.098 3.148 0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.949 3.519 2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.483 2.571 2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.659 1.177 0.679 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.498 2.896 1.055 1.00 0.00 H new ATOM 110 N PHE A 10 -1.319 5.289 1.156 1.00 0.00 N ATOM 111 CA PHE A 10 -2.188 6.341 1.672 1.00 0.00 C ATOM 112 C PHE A 10 -3.652 5.912 1.632 1.00 0.00 C ATOM 113 O PHE A 10 -4.361 6.001 2.634 1.00 0.00 O ATOM 114 CB PHE A 10 -2.000 7.628 0.866 1.00 0.00 C ATOM 115 CG PHE A 10 -2.045 7.417 -0.621 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.981 6.827 -1.283 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.153 7.809 -1.356 1.00 0.00 C ATOM 118 CE1 PHE A 10 -1.019 6.632 -2.651 1.00 0.00 C ATOM 119 CE2 PHE A 10 -3.197 7.616 -2.724 1.00 0.00 C ATOM 120 CZ PHE A 10 -2.129 7.027 -3.371 1.00 0.00 C ATOM 0 H PHE A 10 -1.605 4.911 0.253 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.912 6.526 2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.776 8.340 1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.043 8.077 1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.111 6.516 -0.724 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.991 8.270 -0.854 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.182 6.172 -3.156 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.066 7.926 -3.286 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.162 6.875 -4.440 1.00 0.00 H new ATOM 130 N VAL A 11 -4.097 5.448 0.469 1.00 0.00 N ATOM 131 CA VAL A 11 -5.478 5.009 0.301 1.00 0.00 C ATOM 132 C VAL A 11 -5.600 3.971 -0.809 1.00 0.00 C ATOM 133 O VAL A 11 -6.273 2.953 -0.649 1.00 0.00 O ATOM 134 CB VAL A 11 -6.410 6.196 -0.011 1.00 0.00 C ATOM 135 CG1 VAL A 11 -7.855 5.731 -0.134 1.00 0.00 C ATOM 136 CG2 VAL A 11 -6.279 7.268 1.059 1.00 0.00 C ATOM 0 H VAL A 11 -3.523 5.366 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.781 4.557 1.245 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.111 6.625 -0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.495 6.586 -0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.935 5.001 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.171 5.273 0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.944 8.100 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.550 6.850 2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.250 7.625 1.093 1.00 0.00 H new ATOM 140 N HIS A 12 -4.949 4.236 -1.937 1.00 0.00 N ATOM 141 CA HIS A 12 -4.986 3.325 -3.078 1.00 0.00 C ATOM 142 C HIS A 12 -4.729 1.883 -2.641 1.00 0.00 C ATOM 143 O HIS A 12 -5.563 1.003 -2.860 1.00 0.00 O ATOM 144 CB HIS A 12 -3.956 3.748 -4.129 1.00 0.00 C ATOM 145 CG HIS A 12 -4.543 4.545 -5.251 1.00 0.00 C ATOM 146 ND1 HIS A 12 -5.581 5.438 -5.078 1.00 0.00 N ATOM 147 CD2 HIS A 12 -4.232 4.584 -6.569 1.00 0.00 C ATOM 148 CE1 HIS A 12 -5.883 5.988 -6.241 1.00 0.00 C ATOM 149 NE2 HIS A 12 -5.080 5.488 -7.160 1.00 0.00 N ATOM 0 H HIS A 12 -4.389 5.075 -2.087 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.983 3.375 -3.516 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.175 4.336 -3.646 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.478 2.857 -4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.461 4.011 -7.063 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.656 6.723 -6.410 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.088 5.733 -8.150 1.00 0.00 H new ATOM 158 N PRO A 13 -3.570 1.620 -2.012 1.00 0.00 N ATOM 159 CA PRO A 13 -3.212 0.282 -1.542 1.00 0.00 C ATOM 160 C PRO A 13 -3.873 -0.062 -0.210 1.00 0.00 C ATOM 161 O PRO A 13 -3.199 -0.436 0.750 1.00 0.00 O ATOM 162 CB PRO A 13 -1.699 0.376 -1.379 1.00 0.00 C ATOM 163 CG PRO A 13 -1.457 1.798 -1.002 1.00 0.00 C ATOM 164 CD PRO A 13 -2.516 2.609 -1.707 1.00 0.00 C ATOM 0 HA PRO A 13 -3.539 -0.500 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.339 -0.306 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.182 0.116 -2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.521 1.930 0.078 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.459 2.116 -1.304 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.892 3.413 -1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.128 3.073 -2.614 1.00 0.00 H new ATOM 172 N THR A 14 -5.195 0.069 -0.156 1.00 0.00 N ATOM 173 CA THR A 14 -5.943 -0.226 1.061 1.00 0.00 C ATOM 174 C THR A 14 -6.686 -1.552 0.935 1.00 0.00 C ATOM 175 O THR A 14 -6.485 -2.299 -0.023 1.00 0.00 O ATOM 176 CB THR A 14 -6.933 0.901 1.362 1.00 0.00 C ATOM 177 OG1 THR A 14 -7.580 0.681 2.602 1.00 0.00 O ATOM 178 CG2 THR A 14 -8.006 1.055 0.305 1.00 0.00 C ATOM 0 H THR A 14 -5.770 0.377 -0.940 1.00 0.00 H new ATOM 0 HA THR A 14 -5.233 -0.305 1.884 1.00 0.00 H new ATOM 0 HB THR A 14 -6.335 1.812 1.384 1.00 0.00 H new ATOM 0 HG1 THR A 14 -8.208 1.413 2.778 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.674 1.871 0.581 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.541 1.275 -0.656 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.577 0.129 0.228 1.00 0.00 H new ATOM 183 N GLY A 15 -7.544 -1.838 1.908 1.00 0.00 N ATOM 184 CA GLY A 15 -8.304 -3.075 1.887 1.00 0.00 C ATOM 185 C GLY A 15 -9.471 -3.055 2.855 1.00 0.00 C ATOM 186 O GLY A 15 -10.201 -2.067 2.936 1.00 0.00 O ATOM 0 H GLY A 15 -7.727 -1.236 2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.676 -3.252 0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.645 -3.907 2.134 1.00 0.00 H new