USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 NoAdj-H: A 5 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 HCS H : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0332 X(o=-0.033,f=-0.033) USER MOD Single : A 1 HIS N :NH3+ -171:sc= 0 (180deg=-0.0419) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 74:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.229 17.390 3.895 1.00 0.00 N ATOM 2 CA HIS A 1 5.210 18.163 4.658 1.00 0.00 C ATOM 3 C HIS A 1 3.793 17.781 4.236 1.00 0.00 C ATOM 4 O HIS A 1 3.492 17.722 3.042 1.00 0.00 O ATOM 5 CB HIS A 1 5.441 19.660 4.417 1.00 0.00 C ATOM 6 CG HIS A 1 6.780 20.148 4.881 1.00 0.00 C ATOM 7 ND1 HIS A 1 7.197 20.071 6.193 1.00 0.00 N ATOM 8 CD2 HIS A 1 7.799 20.721 4.197 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.413 20.576 6.297 1.00 0.00 C ATOM 10 NE2 HIS A 1 8.801 20.977 5.100 1.00 0.00 N ATOM 0 H1 HIS A 1 7.170 17.556 4.305 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.004 16.376 3.945 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.225 17.697 2.901 1.00 0.00 H new ATOM 0 HA HIS A 1 5.314 17.931 5.718 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.338 19.867 3.352 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.662 20.225 4.928 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.819 20.936 3.139 1.00 0.00 H new ATOM 0 HE1 HIS A 1 8.992 20.649 7.206 1.00 0.00 H new ATOM 0 HE2 HIS A 1 9.700 21.407 4.882 1.00 0.00 H new HETATM 21 C KCY A 2 0.678 18.365 4.573 1.00 0.00 C HETATM 22 N KCY A 2 2.929 17.532 5.228 1.00 0.00 N HETATM 23 O KCY A 2 -0.415 18.568 5.105 1.00 0.00 O HETATM 24 CA KCY A 2 1.526 17.158 4.993 1.00 0.00 C HETATM 25 CB KCY A 2 1.420 16.037 3.950 1.00 0.00 C HETATM 26 SD KCY A 2 -0.760 14.664 5.080 1.00 0.00 S HETATM 27 CG KCY A 2 -0.004 15.569 3.683 1.00 0.00 C ATOM 34 N GLU A 3 1.176 19.165 3.628 1.00 0.00 N ATOM 35 CA GLU A 3 0.452 20.347 3.163 1.00 0.00 C ATOM 36 C GLU A 3 -0.940 19.977 2.655 1.00 0.00 C ATOM 37 O GLU A 3 -1.091 19.451 1.550 1.00 0.00 O ATOM 38 CB GLU A 3 1.246 21.060 2.063 1.00 0.00 C ATOM 39 CG GLU A 3 2.619 21.544 2.518 1.00 0.00 C ATOM 40 CD GLU A 3 3.420 22.223 1.416 1.00 0.00 C ATOM 41 OE1 GLU A 3 2.911 22.336 0.278 1.00 0.00 O ATOM 42 OE2 GLU A 3 4.563 22.644 1.694 1.00 0.00 O ATOM 0 H GLU A 3 2.076 19.015 3.171 1.00 0.00 H new ATOM 0 HA GLU A 3 0.334 21.024 4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.370 20.382 1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.669 21.913 1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.493 22.241 3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.187 20.695 2.899 1.00 0.00 H new ATOM 49 N GLY A 4 -1.955 20.254 3.479 1.00 0.00 N ATOM 50 CA GLY A 4 -3.329 19.945 3.110 1.00 0.00 C ATOM 51 C GLY A 4 -3.766 18.546 3.523 1.00 0.00 C ATOM 52 O GLY A 4 -4.943 18.328 3.819 1.00 0.00 O ATOM 0 H GLY A 4 -1.848 20.687 4.396 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.994 20.676 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.440 20.048 2.031 1.00 0.00 H new HETATM 56 N HCS A 5 -2.823 17.597 3.537 1.00 0.00 N HETATM 57 CA HCS A 5 -3.113 16.208 3.907 1.00 0.00 C HETATM 58 CB HCS A 5 -3.502 16.106 5.389 1.00 0.00 C HETATM 59 CG HCS A 5 -2.562 16.835 6.342 1.00 0.00 C HETATM 60 SD HCS A 5 -0.926 16.042 6.564 1.00 0.00 S HETATM 61 C HCS A 5 -4.223 15.624 3.028 1.00 0.00 C HETATM 62 O HCS A 5 -5.161 14.996 3.525 1.00 0.00 O HETATM 0 HG3 HCS A 5 -2.411 17.850 5.975 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -3.046 16.916 7.315 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.205 15.627 3.745 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -4.508 16.505 5.516 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -3.539 15.054 5.670 1.00 0.00 H new ATOM 69 N PHE A 6 -4.110 15.831 1.716 1.00 0.00 N ATOM 70 CA PHE A 6 -5.102 15.324 0.770 1.00 0.00 C ATOM 71 C PHE A 6 -5.289 13.814 0.928 1.00 0.00 C ATOM 72 O PHE A 6 -6.418 13.326 1.000 1.00 0.00 O ATOM 73 CB PHE A 6 -4.685 15.654 -0.668 1.00 0.00 C ATOM 74 CG PHE A 6 -5.679 15.210 -1.707 1.00 0.00 C ATOM 75 CD1 PHE A 6 -7.017 15.561 -1.603 1.00 0.00 C ATOM 76 CD2 PHE A 6 -5.275 14.441 -2.787 1.00 0.00 C ATOM 77 CE1 PHE A 6 -7.931 15.153 -2.556 1.00 0.00 C ATOM 78 CE2 PHE A 6 -6.185 14.031 -3.742 1.00 0.00 C ATOM 79 CZ PHE A 6 -7.514 14.387 -3.627 1.00 0.00 C ATOM 0 H PHE A 6 -3.342 16.346 1.285 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.053 15.812 0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.539 16.731 -0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.724 15.184 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.348 16.160 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.237 14.159 -2.883 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.970 15.433 -2.463 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.857 13.432 -4.579 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.226 14.067 -4.373 1.00 0.00 H new ATOM 89 N THR A 7 -4.174 13.083 0.982 1.00 0.00 N ATOM 90 CA THR A 7 -4.209 11.630 1.133 1.00 0.00 C ATOM 91 C THR A 7 -4.143 11.202 2.606 1.00 0.00 C ATOM 92 O THR A 7 -3.428 10.257 2.950 1.00 0.00 O ATOM 93 CB THR A 7 -3.061 10.957 0.349 1.00 0.00 C ATOM 94 OG1 THR A 7 -1.794 11.438 0.815 1.00 0.00 O ATOM 95 CG2 THR A 7 -3.192 11.228 -1.144 1.00 0.00 C ATOM 0 H THR A 7 -3.235 13.476 0.923 1.00 0.00 H new ATOM 0 HA THR A 7 -5.163 11.300 0.723 1.00 0.00 H new ATOM 0 HB THR A 7 -3.123 9.882 0.516 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.074 11.003 0.312 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.372 10.744 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.142 10.832 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.156 12.303 -1.323 1.00 0.00 H new ATOM 103 N SER A 8 -4.896 11.892 3.474 1.00 0.00 N ATOM 104 CA SER A 8 -4.917 11.564 4.905 1.00 0.00 C ATOM 105 C SER A 8 -5.168 10.073 5.131 1.00 0.00 C ATOM 106 O SER A 8 -4.503 9.444 5.956 1.00 0.00 O ATOM 107 CB SER A 8 -5.989 12.380 5.634 1.00 0.00 C ATOM 108 OG SER A 8 -5.628 13.746 5.722 1.00 0.00 O ATOM 0 H SER A 8 -5.494 12.675 3.212 1.00 0.00 H new ATOM 0 HA SER A 8 -3.937 11.817 5.310 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.939 12.286 5.109 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.137 11.976 6.635 1.00 0.00 H new ATOM 0 HG SER A 8 -5.740 14.171 4.846 1.00 0.00 H new ATOM 114 N ASP A 9 -6.125 9.516 4.388 1.00 0.00 N ATOM 115 CA ASP A 9 -6.462 8.096 4.499 1.00 0.00 C ATOM 116 C ASP A 9 -5.265 7.217 4.135 1.00 0.00 C ATOM 117 O ASP A 9 -4.986 6.225 4.813 1.00 0.00 O ATOM 118 CB ASP A 9 -7.653 7.754 3.597 1.00 0.00 C ATOM 119 CG ASP A 9 -8.910 8.519 3.975 1.00 0.00 C ATOM 120 OD1 ASP A 9 -9.399 8.336 5.110 1.00 0.00 O ATOM 121 OD2 ASP A 9 -9.402 9.302 3.136 1.00 0.00 O ATOM 0 H ASP A 9 -6.681 10.027 3.702 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.733 7.898 5.536 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.395 7.975 2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.852 6.684 3.654 1.00 0.00 H new ATOM 126 N PHE A 10 -4.558 7.592 3.066 1.00 0.00 N ATOM 127 CA PHE A 10 -3.387 6.841 2.616 1.00 0.00 C ATOM 128 C PHE A 10 -2.284 6.872 3.682 1.00 0.00 C ATOM 129 O PHE A 10 -1.095 6.958 3.366 1.00 0.00 O ATOM 130 CB PHE A 10 -2.871 7.416 1.288 1.00 0.00 C ATOM 131 CG PHE A 10 -1.768 6.610 0.656 1.00 0.00 C ATOM 132 CD1 PHE A 10 -1.889 5.237 0.505 1.00 0.00 C ATOM 133 CD2 PHE A 10 -0.610 7.229 0.212 1.00 0.00 C ATOM 134 CE1 PHE A 10 -0.876 4.498 -0.075 1.00 0.00 C ATOM 135 CE2 PHE A 10 0.406 6.494 -0.369 1.00 0.00 C ATOM 136 CZ PHE A 10 0.273 5.127 -0.513 1.00 0.00 C ATOM 0 H PHE A 10 -4.777 8.410 2.498 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.677 5.802 2.458 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.703 7.486 0.587 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.512 8.431 1.459 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.785 4.740 0.845 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.500 8.298 0.321 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.982 3.429 -0.186 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.303 6.988 -0.710 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.066 4.551 -0.967 1.00 0.00 H new HETATM 146 C PH8 A 11 -2.326 6.070 7.289 1.00 0.00 C HETATM 147 N PH8 A 11 -2.695 6.797 4.951 1.00 0.00 N HETATM 148 O PH8 A 11 -1.952 6.346 8.429 1.00 0.00 O HETATM 149 CA PH8 A 11 -1.756 6.815 6.074 1.00 0.00 C HETATM 150 CB PH8 A 11 -1.422 8.260 6.465 1.00 0.00 C HETATM 151 CG PH8 A 11 0.392 11.255 4.829 1.00 0.00 C HETATM 152 CI PH8 A 11 -0.770 9.066 5.352 1.00 0.00 C HETATM 153 CJ PH8 A 11 -0.472 10.491 5.792 1.00 0.00 C HETATM 154 CZ PH8 A 11 1.991 12.667 3.046 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -0.050 11.522 3.542 1.00 0.00 C HETATM 156 CD2 PH8 A 11 1.646 11.706 5.209 1.00 0.00 C HETATM 157 CE1 PH8 A 11 0.743 12.223 2.654 1.00 0.00 C HETATM 158 CE2 PH8 A 11 2.443 12.408 4.325 1.00 0.00 C HETATM 172 N NH2 A 12 -3.227 5.116 7.050 1.00 0.00 N TER 175 NH2 A 12