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 9 ASN : amide:sc= -3.19 K(o=-4.6,f=-7.4!) USER MOD Set 1.2: A 14 THR OG1 : rot -20:sc= -1.41 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 2.607 -1.912 -3.144 1.00 0.00 N ATOM 58 CA GLU A 6 3.544 -1.864 -4.262 1.00 0.00 C ATOM 59 C GLU A 6 4.306 -0.543 -4.275 1.00 0.00 C ATOM 60 O GLU A 6 5.483 -0.498 -4.632 1.00 0.00 O ATOM 61 CB GLU A 6 2.801 -2.051 -5.585 1.00 0.00 C ATOM 62 CG GLU A 6 2.377 -3.487 -5.848 1.00 0.00 C ATOM 63 CD GLU A 6 3.557 -4.421 -6.022 1.00 0.00 C ATOM 64 OE1 GLU A 6 4.136 -4.447 -7.129 1.00 0.00 O ATOM 65 OE2 GLU A 6 3.904 -5.127 -5.052 1.00 0.00 O ATOM 0 HA GLU A 6 4.261 -2.676 -4.139 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.917 -1.414 -5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.440 -1.714 -6.401 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.760 -3.837 -5.020 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.757 -3.520 -6.744 1.00 0.00 H new ATOM 72 N THR A 7 3.627 0.530 -3.885 1.00 0.00 N ATOM 73 CA THR A 7 4.240 1.853 -3.852 1.00 0.00 C ATOM 74 C THR A 7 4.137 2.467 -2.460 1.00 0.00 C ATOM 75 O THR A 7 5.100 3.041 -1.951 1.00 0.00 O ATOM 76 CB THR A 7 3.575 2.772 -4.878 1.00 0.00 C ATOM 77 OG1 THR A 7 4.230 4.027 -4.926 1.00 0.00 O ATOM 78 CG2 THR A 7 2.110 3.030 -4.592 1.00 0.00 C ATOM 0 H THR A 7 2.652 0.510 -3.587 1.00 0.00 H new ATOM 0 HA THR A 7 5.295 1.743 -4.103 1.00 0.00 H new ATOM 0 HB THR A 7 3.656 2.247 -5.830 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.791 4.600 -5.589 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.700 3.689 -5.358 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.566 2.085 -4.597 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.008 3.502 -3.615 1.00 0.00 H new ATOM 83 N GLU A 8 2.964 2.340 -1.851 1.00 0.00 N ATOM 84 CA GLU A 8 2.731 2.881 -0.517 1.00 0.00 C ATOM 85 C GLU A 8 1.345 2.499 -0.010 1.00 0.00 C ATOM 86 O GLU A 8 0.582 1.830 -0.705 1.00 0.00 O ATOM 87 CB GLU A 8 2.884 4.403 -0.528 1.00 0.00 C ATOM 88 CG GLU A 8 4.262 4.879 -0.097 1.00 0.00 C ATOM 89 CD GLU A 8 4.204 6.123 0.768 1.00 0.00 C ATOM 90 OE1 GLU A 8 3.212 6.286 1.509 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.153 6.934 0.705 1.00 0.00 O ATOM 0 H GLU A 8 2.158 1.867 -2.260 1.00 0.00 H new ATOM 0 HA GLU A 8 3.474 2.454 0.157 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.679 4.773 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.135 4.840 0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.763 4.082 0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 8 4.865 5.084 -0.982 1.00 0.00 H new ATOM 98 N ASN A 9 1.028 2.928 1.206 1.00 0.00 N ATOM 99 CA ASN A 9 -0.267 2.632 1.807 1.00 0.00 C ATOM 100 C ASN A 9 -0.937 3.908 2.302 1.00 0.00 C ATOM 101 O ASN A 9 -0.785 4.294 3.460 1.00 0.00 O ATOM 102 CB ASN A 9 -0.101 1.643 2.961 1.00 0.00 C ATOM 103 CG ASN A 9 -1.420 1.288 3.621 1.00 0.00 C ATOM 104 OD1 ASN A 9 -1.970 0.210 3.395 1.00 0.00 O ATOM 105 ND2 ASN A 9 -1.935 2.195 4.444 1.00 0.00 N ATOM 0 H ASN A 9 1.650 3.482 1.795 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.903 2.183 1.045 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.371 0.734 2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.570 2.070 3.706 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.820 2.011 4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.446 3.076 4.603 1.00 0.00 H new ATOM 110 N PHE A 10 -1.679 4.557 1.413 1.00 0.00 N ATOM 111 CA PHE A 10 -2.374 5.793 1.757 1.00 0.00 C ATOM 112 C PHE A 10 -3.878 5.665 1.537 1.00 0.00 C ATOM 113 O PHE A 10 -4.669 5.917 2.446 1.00 0.00 O ATOM 114 CB PHE A 10 -1.823 6.968 0.943 1.00 0.00 C ATOM 115 CG PHE A 10 -1.498 6.623 -0.483 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.303 6.000 -0.803 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.386 6.927 -1.503 1.00 0.00 C ATOM 118 CE1 PHE A 10 0.001 5.684 -2.114 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.088 6.614 -2.816 1.00 0.00 C ATOM 120 CZ PHE A 10 -0.894 5.992 -3.121 1.00 0.00 C ATOM 0 H PHE A 10 -1.815 4.249 0.450 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.200 5.984 2.816 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.553 7.778 0.953 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.923 7.344 1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.399 5.758 -0.019 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.321 7.414 -1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.936 5.198 -2.351 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.788 6.856 -3.602 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.659 5.746 -4.146 1.00 0.00 H new ATOM 130 N VAL A 11 -4.273 5.279 0.326 1.00 0.00 N ATOM 131 CA VAL A 11 -5.687 5.130 0.001 1.00 0.00 C ATOM 132 C VAL A 11 -5.907 4.103 -1.104 1.00 0.00 C ATOM 133 O VAL A 11 -6.625 3.120 -0.918 1.00 0.00 O ATOM 134 CB VAL A 11 -6.309 6.470 -0.436 1.00 0.00 C ATOM 135 CG1 VAL A 11 -7.819 6.342 -0.570 1.00 0.00 C ATOM 136 CG2 VAL A 11 -5.947 7.573 0.547 1.00 0.00 C ATOM 0 H VAL A 11 -3.637 5.065 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.176 4.784 0.912 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.902 6.735 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.239 7.299 -0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.055 5.584 -1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.246 6.052 0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.395 8.512 0.222 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.323 7.316 1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.863 7.683 0.587 1.00 0.00 H new ATOM 140 N HIS A 12 -5.294 4.342 -2.255 1.00 0.00 N ATOM 141 CA HIS A 12 -5.431 3.441 -3.394 1.00 0.00 C ATOM 142 C HIS A 12 -4.658 2.143 -3.169 1.00 0.00 C ATOM 143 O HIS A 12 -5.248 1.064 -3.114 1.00 0.00 O ATOM 144 CB HIS A 12 -4.952 4.126 -4.676 1.00 0.00 C ATOM 145 CG HIS A 12 -6.063 4.714 -5.492 1.00 0.00 C ATOM 146 ND1 HIS A 12 -7.300 4.119 -5.617 1.00 0.00 N ATOM 147 CD2 HIS A 12 -6.117 5.851 -6.225 1.00 0.00 C ATOM 148 CE1 HIS A 12 -8.067 4.865 -6.392 1.00 0.00 C ATOM 149 NE2 HIS A 12 -7.373 5.920 -6.774 1.00 0.00 N ATOM 0 H HIS A 12 -4.697 5.151 -2.426 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.487 3.192 -3.499 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.247 4.915 -4.415 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.409 3.402 -5.284 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.321 6.569 -6.354 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.089 4.648 -6.666 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.715 6.666 -7.380 1.00 0.00 H new ATOM 158 N PRO A 13 -3.322 2.226 -3.036 1.00 0.00 N ATOM 159 CA PRO A 13 -2.478 1.047 -2.819 1.00 0.00 C ATOM 160 C PRO A 13 -2.526 0.542 -1.380 1.00 0.00 C ATOM 161 O PRO A 13 -1.932 -0.487 -1.057 1.00 0.00 O ATOM 162 CB PRO A 13 -1.081 1.563 -3.157 1.00 0.00 C ATOM 163 CG PRO A 13 -1.123 3.007 -2.802 1.00 0.00 C ATOM 164 CD PRO A 13 -2.528 3.470 -3.090 1.00 0.00 C ATOM 0 HA PRO A 13 -2.800 0.197 -3.420 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.315 1.036 -2.588 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.849 1.420 -4.212 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.871 3.157 -1.752 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.399 3.573 -3.388 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.870 4.196 -2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.600 3.949 -4.066 1.00 0.00 H new ATOM 172 N THR A 14 -3.232 1.267 -0.516 1.00 0.00 N ATOM 173 CA THR A 14 -3.347 0.881 0.887 1.00 0.00 C ATOM 174 C THR A 14 -3.946 -0.516 1.024 1.00 0.00 C ATOM 175 O THR A 14 -3.598 -1.266 1.935 1.00 0.00 O ATOM 176 CB THR A 14 -4.199 1.898 1.651 1.00 0.00 C ATOM 177 OG1 THR A 14 -4.097 1.688 3.049 1.00 0.00 O ATOM 178 CG2 THR A 14 -5.669 1.850 1.288 1.00 0.00 C ATOM 0 H THR A 14 -3.731 2.122 -0.762 1.00 0.00 H new ATOM 0 HA THR A 14 -2.345 0.866 1.316 1.00 0.00 H new ATOM 0 HB THR A 14 -3.804 2.873 1.365 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.774 0.779 3.221 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.211 2.597 1.867 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.788 2.059 0.225 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.067 0.860 1.510 1.00 0.00 H new ATOM 183 N GLY A 15 -4.851 -0.858 0.111 1.00 0.00 N ATOM 184 CA GLY A 15 -5.484 -2.163 0.146 1.00 0.00 C ATOM 185 C GLY A 15 -6.823 -2.178 -0.565 1.00 0.00 C ATOM 186 O GLY A 15 -7.176 -3.161 -1.216 1.00 0.00 O ATOM 0 H GLY A 15 -5.157 -0.254 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.823 -2.896 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.624 -2.468 1.183 1.00 0.00 H new