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= 0.251 K(o=-0.026,f=-3.7!) USER MOD Set 1.2: A 14 THR OG1 : rot 148:sc= -0.277 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 7.713 3.705 3.586 1.00 0.00 N ATOM 58 CA GLU A 6 7.527 2.662 4.588 1.00 0.00 C ATOM 59 C GLU A 6 6.307 2.955 5.459 1.00 0.00 C ATOM 60 O GLU A 6 6.391 2.946 6.687 1.00 0.00 O ATOM 61 CB GLU A 6 8.776 2.535 5.461 1.00 0.00 C ATOM 62 CG GLU A 6 10.007 2.075 4.698 1.00 0.00 C ATOM 63 CD GLU A 6 9.866 0.666 4.159 1.00 0.00 C ATOM 64 OE1 GLU A 6 9.705 -0.268 4.973 1.00 0.00 O ATOM 65 OE2 GLU A 6 9.918 0.494 2.923 1.00 0.00 O ATOM 0 HA GLU A 6 7.360 1.719 4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.985 3.499 5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.575 1.831 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 6 10.194 2.760 3.871 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.876 2.124 5.354 1.00 0.00 H new ATOM 72 N THR A 7 5.173 3.215 4.815 1.00 0.00 N ATOM 73 CA THR A 7 3.938 3.510 5.532 1.00 0.00 C ATOM 74 C THR A 7 2.995 2.312 5.509 1.00 0.00 C ATOM 75 O THR A 7 2.225 2.097 6.445 1.00 0.00 O ATOM 76 CB THR A 7 3.248 4.731 4.920 1.00 0.00 C ATOM 77 OG1 THR A 7 2.113 5.100 5.684 1.00 0.00 O ATOM 78 CG2 THR A 7 2.790 4.512 3.495 1.00 0.00 C ATOM 0 H THR A 7 5.084 3.227 3.799 1.00 0.00 H new ATOM 0 HA THR A 7 4.192 3.727 6.569 1.00 0.00 H new ATOM 0 HB THR A 7 4.002 5.519 4.923 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.686 5.883 5.278 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.310 5.417 3.124 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.650 4.275 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.080 3.686 3.464 1.00 0.00 H new ATOM 83 N GLU A 8 3.060 1.534 4.433 1.00 0.00 N ATOM 84 CA GLU A 8 2.211 0.357 4.288 1.00 0.00 C ATOM 85 C GLU A 8 0.736 0.740 4.326 1.00 0.00 C ATOM 86 O GLU A 8 -0.107 -0.037 4.774 1.00 0.00 O ATOM 87 CB GLU A 8 2.516 -0.656 5.394 1.00 0.00 C ATOM 88 CG GLU A 8 2.386 -2.102 4.946 1.00 0.00 C ATOM 89 CD GLU A 8 3.702 -2.686 4.469 1.00 0.00 C ATOM 90 OE1 GLU A 8 4.569 -2.970 5.321 1.00 0.00 O ATOM 91 OE2 GLU A 8 3.864 -2.858 3.242 1.00 0.00 O ATOM 0 H GLU A 8 3.692 1.697 3.649 1.00 0.00 H new ATOM 0 HA GLU A 8 2.424 -0.096 3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.529 -0.487 5.761 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.841 -0.482 6.232 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.005 -2.702 5.773 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.652 -2.165 4.142 1.00 0.00 H new ATOM 98 N ASN A 9 0.431 1.944 3.853 1.00 0.00 N ATOM 99 CA ASN A 9 -0.945 2.431 3.833 1.00 0.00 C ATOM 100 C ASN A 9 -1.027 3.802 3.171 1.00 0.00 C ATOM 101 O ASN A 9 -0.732 4.823 3.794 1.00 0.00 O ATOM 102 CB ASN A 9 -1.503 2.505 5.256 1.00 0.00 C ATOM 103 CG ASN A 9 -2.961 2.918 5.285 1.00 0.00 C ATOM 104 OD1 ASN A 9 -3.586 3.106 4.240 1.00 0.00 O ATOM 105 ND2 ASN A 9 -3.512 3.062 6.484 1.00 0.00 N ATOM 0 H ASN A 9 1.116 2.600 3.479 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.544 1.730 3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.394 1.533 5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.915 3.216 5.837 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.490 3.339 6.566 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.957 2.896 7.324 1.00 0.00 H new ATOM 110 N PHE A 10 -1.428 3.819 1.904 1.00 0.00 N ATOM 111 CA PHE A 10 -1.549 5.065 1.156 1.00 0.00 C ATOM 112 C PHE A 10 -3.014 5.433 0.945 1.00 0.00 C ATOM 113 O PHE A 10 -3.516 6.387 1.538 1.00 0.00 O ATOM 114 CB PHE A 10 -0.838 4.944 -0.194 1.00 0.00 C ATOM 115 CG PHE A 10 -0.883 6.202 -1.015 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.735 7.444 -0.418 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.073 6.142 -2.387 1.00 0.00 C ATOM 118 CE1 PHE A 10 -0.775 8.601 -1.173 1.00 0.00 C ATOM 119 CE2 PHE A 10 -1.115 7.295 -3.147 1.00 0.00 C ATOM 120 CZ PHE A 10 -0.965 8.526 -2.539 1.00 0.00 C ATOM 0 H PHE A 10 -1.675 2.983 1.374 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.076 5.857 1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.203 4.669 -0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.293 4.133 -0.763 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.587 7.509 0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.190 5.182 -2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.658 9.563 -0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.265 7.234 -4.215 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.996 9.429 -3.131 1.00 0.00 H new ATOM 130 N VAL A 11 -3.696 4.668 0.097 1.00 0.00 N ATOM 131 CA VAL A 11 -5.105 4.914 -0.191 1.00 0.00 C ATOM 132 C VAL A 11 -5.658 3.873 -1.159 1.00 0.00 C ATOM 133 O VAL A 11 -6.345 2.935 -0.753 1.00 0.00 O ATOM 134 CB VAL A 11 -5.337 6.326 -0.779 1.00 0.00 C ATOM 135 CG1 VAL A 11 -5.793 7.290 0.307 1.00 0.00 C ATOM 136 CG2 VAL A 11 -4.084 6.844 -1.472 1.00 0.00 C ATOM 0 H VAL A 11 -3.296 3.873 -0.402 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.632 4.842 0.760 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.126 6.255 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.951 8.278 -0.126 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.725 6.932 0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.030 7.352 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.276 7.838 -1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.266 6.896 -0.754 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.812 6.169 -2.284 1.00 0.00 H new ATOM 140 N HIS A 12 -5.358 4.045 -2.440 1.00 0.00 N ATOM 141 CA HIS A 12 -5.827 3.125 -3.468 1.00 0.00 C ATOM 142 C HIS A 12 -4.972 1.858 -3.509 1.00 0.00 C ATOM 143 O HIS A 12 -5.499 0.747 -3.452 1.00 0.00 O ATOM 144 CB HIS A 12 -5.821 3.808 -4.836 1.00 0.00 C ATOM 145 CG HIS A 12 -7.107 4.503 -5.160 1.00 0.00 C ATOM 146 ND1 HIS A 12 -7.597 5.560 -4.422 1.00 0.00 N ATOM 147 CD2 HIS A 12 -8.007 4.289 -6.149 1.00 0.00 C ATOM 148 CE1 HIS A 12 -8.742 5.965 -4.941 1.00 0.00 C ATOM 149 NE2 HIS A 12 -9.013 5.210 -5.991 1.00 0.00 N ATOM 0 H HIS A 12 -4.790 4.816 -2.793 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.848 2.837 -3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.007 4.532 -4.868 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.616 3.063 -5.605 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.945 3.534 -6.919 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.353 6.775 -4.570 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.836 5.297 -6.587 1.00 0.00 H new ATOM 158 N PRO A 13 -3.638 2.003 -3.612 1.00 0.00 N ATOM 159 CA PRO A 13 -2.724 0.860 -3.663 1.00 0.00 C ATOM 160 C PRO A 13 -2.445 0.262 -2.286 1.00 0.00 C ATOM 161 O PRO A 13 -1.677 -0.692 -2.161 1.00 0.00 O ATOM 162 CB PRO A 13 -1.453 1.468 -4.249 1.00 0.00 C ATOM 163 CG PRO A 13 -1.465 2.882 -3.779 1.00 0.00 C ATOM 164 CD PRO A 13 -2.914 3.289 -3.691 1.00 0.00 C ATOM 0 HA PRO A 13 -3.135 0.034 -4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.564 0.942 -3.901 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.451 1.412 -5.338 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.976 2.973 -2.809 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.922 3.526 -4.471 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.103 3.909 -2.814 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.221 3.868 -4.562 1.00 0.00 H new ATOM 172 N THR A 14 -3.069 0.824 -1.253 1.00 0.00 N ATOM 173 CA THR A 14 -2.880 0.337 0.109 1.00 0.00 C ATOM 174 C THR A 14 -3.271 -1.132 0.223 1.00 0.00 C ATOM 175 O THR A 14 -2.580 -1.922 0.866 1.00 0.00 O ATOM 176 CB THR A 14 -3.702 1.175 1.091 1.00 0.00 C ATOM 177 OG1 THR A 14 -3.429 0.792 2.427 1.00 0.00 O ATOM 178 CG2 THR A 14 -5.195 1.057 0.876 1.00 0.00 C ATOM 0 H THR A 14 -3.708 1.615 -1.334 1.00 0.00 H new ATOM 0 HA THR A 14 -1.823 0.431 0.358 1.00 0.00 H new ATOM 0 HB THR A 14 -3.406 2.208 0.907 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.517 1.571 3.015 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.718 1.676 1.605 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.445 1.392 -0.130 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.499 0.017 0.998 1.00 0.00 H new ATOM 183 N GLY A 15 -4.386 -1.492 -0.405 1.00 0.00 N ATOM 184 CA GLY A 15 -4.851 -2.866 -0.361 1.00 0.00 C ATOM 185 C GLY A 15 -6.360 -2.972 -0.456 1.00 0.00 C ATOM 186 O GLY A 15 -6.985 -3.723 0.293 1.00 0.00 O ATOM 0 H GLY A 15 -4.975 -0.857 -0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.399 -3.426 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.515 -3.330 0.566 1.00 0.00 H new