USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=4 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 Single : A 1 HIS :FLIP no HD1:sc= 0.102 F(o=-2.8!,f=0.1) USER MOD Single : A 1 HIS N :NH3+ -167:sc= 0.35 (180deg=0.336) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.018 18.154 7.874 1.00 0.00 N ATOM 2 CA HIS A 1 3.599 17.737 7.672 1.00 0.00 C ATOM 3 C HIS A 1 3.108 18.052 6.257 1.00 0.00 C ATOM 4 O HIS A 1 3.276 19.170 5.768 1.00 0.00 O ATOM 5 CB HIS A 1 2.709 18.431 8.720 1.00 0.00 C ATOM 6 CG HIS A 1 2.825 19.931 8.763 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.590 20.796 8.050 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 2.092 20.711 9.636 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 3.307 22.060 8.500 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 2.401 21.983 9.456 1.00 0.00 N flip ATOM 0 H1 HIS A 1 5.382 17.733 8.753 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.593 17.829 7.071 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.069 19.191 7.939 1.00 0.00 H new ATOM 0 HA HIS A 1 3.539 16.656 7.798 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.670 18.168 8.523 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.957 18.034 9.705 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.377 20.339 10.355 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.754 22.972 8.131 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.006 22.771 9.969 1.00 0.00 H new HETATM 21 C KCY A 2 0.650 17.964 4.233 1.00 0.00 C HETATM 22 N KCY A 2 2.497 17.049 5.615 1.00 0.00 N HETATM 23 O KCY A 2 -0.362 17.466 3.739 1.00 0.00 O HETATM 24 CA KCY A 2 1.961 17.177 4.254 1.00 0.00 C HETATM 25 CB KCY A 2 2.985 17.832 3.313 1.00 0.00 C HETATM 26 SD KCY A 2 1.927 16.693 0.982 1.00 0.00 S HETATM 27 CG KCY A 2 2.435 18.164 1.932 1.00 0.00 C ATOM 34 N GLU A 3 0.674 19.192 4.761 1.00 0.00 N ATOM 35 CA GLU A 3 -0.516 20.044 4.787 1.00 0.00 C ATOM 36 C GLU A 3 -1.044 20.257 3.366 1.00 0.00 C ATOM 37 O GLU A 3 -0.529 21.092 2.619 1.00 0.00 O ATOM 38 CB GLU A 3 -0.187 21.393 5.443 1.00 0.00 C ATOM 39 CG GLU A 3 -1.370 22.354 5.520 1.00 0.00 C ATOM 40 CD GLU A 3 -2.477 21.889 6.458 1.00 0.00 C ATOM 41 OE1 GLU A 3 -2.311 20.842 7.124 1.00 0.00 O ATOM 42 OE2 GLU A 3 -3.513 22.583 6.532 1.00 0.00 O ATOM 0 H GLU A 3 1.504 19.616 5.175 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.289 19.550 5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.187 21.213 6.451 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.619 21.870 4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.013 23.330 5.849 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.785 22.487 4.521 1.00 0.00 H new ATOM 49 N GLY A 4 -2.058 19.474 2.998 1.00 0.00 N ATOM 50 CA GLY A 4 -2.631 19.562 1.664 1.00 0.00 C ATOM 51 C GLY A 4 -3.008 18.197 1.110 1.00 0.00 C ATOM 52 O GLY A 4 -4.001 18.065 0.391 1.00 0.00 O ATOM 0 H GLY A 4 -2.494 18.778 3.603 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.516 20.198 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.916 20.039 0.994 1.00 0.00 H new HETATM 56 N HCS A 5 -2.215 17.177 1.458 1.00 0.00 N HETATM 57 CA HCS A 5 -2.462 15.808 1.011 1.00 0.00 C HETATM 58 CB HCS A 5 -1.164 15.142 0.530 1.00 0.00 C HETATM 59 CG HCS A 5 -0.494 15.845 -0.641 1.00 0.00 C HETATM 60 SD HCS A 5 0.387 17.367 -0.159 1.00 0.00 S HETATM 61 C HCS A 5 -3.072 14.997 2.148 1.00 0.00 C HETATM 62 O HCS A 5 -2.616 13.894 2.460 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.210 15.160 -1.113 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -1.248 16.091 -1.388 1.00 0.00 H new HETATM 0 HCA HCS A 5 -3.158 15.841 0.173 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.462 15.099 1.363 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -1.382 14.113 0.244 1.00 0.00 H new HETATM 0 H HCS A 5 -1.272 17.563 1.422 1.00 0.00 H new ATOM 69 N PHE A 6 -4.105 15.561 2.770 1.00 0.00 N ATOM 70 CA PHE A 6 -4.788 14.912 3.884 1.00 0.00 C ATOM 71 C PHE A 6 -5.241 13.499 3.512 1.00 0.00 C ATOM 72 O PHE A 6 -5.150 12.580 4.326 1.00 0.00 O ATOM 73 CB PHE A 6 -5.991 15.742 4.343 1.00 0.00 C ATOM 74 CG PHE A 6 -5.644 17.099 4.901 1.00 0.00 C ATOM 75 CD1 PHE A 6 -5.253 18.138 4.068 1.00 0.00 C ATOM 76 CD2 PHE A 6 -5.711 17.332 6.266 1.00 0.00 C ATOM 77 CE1 PHE A 6 -4.939 19.380 4.587 1.00 0.00 C ATOM 78 CE2 PHE A 6 -5.397 18.572 6.788 1.00 0.00 C ATOM 79 CZ PHE A 6 -5.011 19.596 5.948 1.00 0.00 C ATOM 0 H PHE A 6 -4.488 16.472 2.518 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.075 14.839 4.706 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.668 15.874 3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.534 15.180 5.103 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.193 17.974 3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.012 16.535 6.929 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.638 20.181 3.928 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.454 18.740 7.853 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.765 20.566 6.355 1.00 0.00 H new ATOM 89 N THR A 7 -5.721 13.334 2.276 1.00 0.00 N ATOM 90 CA THR A 7 -6.181 12.032 1.791 1.00 0.00 C ATOM 91 C THR A 7 -5.084 10.974 1.928 1.00 0.00 C ATOM 92 O THR A 7 -5.346 9.854 2.372 1.00 0.00 O ATOM 93 CB THR A 7 -6.627 12.107 0.315 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.647 13.100 0.160 1.00 0.00 O ATOM 95 CG2 THR A 7 -7.151 10.762 -0.169 1.00 0.00 C ATOM 0 H THR A 7 -5.801 14.088 1.593 1.00 0.00 H new ATOM 0 HA THR A 7 -7.035 11.748 2.407 1.00 0.00 H new ATOM 0 HB THR A 7 -5.758 12.377 -0.285 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.923 13.142 -0.779 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.458 10.845 -1.212 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.365 10.012 -0.081 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.006 10.465 0.438 1.00 0.00 H new ATOM 103 N SER A 8 -3.855 11.342 1.551 1.00 0.00 N ATOM 104 CA SER A 8 -2.711 10.432 1.635 1.00 0.00 C ATOM 105 C SER A 8 -2.587 9.841 3.038 1.00 0.00 C ATOM 106 O SER A 8 -2.340 8.644 3.197 1.00 0.00 O ATOM 107 CB SER A 8 -1.418 11.164 1.262 1.00 0.00 C ATOM 108 OG SER A 8 -0.306 10.284 1.284 1.00 0.00 O ATOM 0 H SER A 8 -3.628 12.266 1.184 1.00 0.00 H new ATOM 0 HA SER A 8 -2.875 9.618 0.929 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.519 11.602 0.269 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.249 11.986 1.958 1.00 0.00 H new ATOM 0 HG SER A 8 0.506 10.776 1.041 1.00 0.00 H new ATOM 114 N ASP A 9 -2.770 10.690 4.051 1.00 0.00 N ATOM 115 CA ASP A 9 -2.691 10.258 5.445 1.00 0.00 C ATOM 116 C ASP A 9 -3.726 9.172 5.735 1.00 0.00 C ATOM 117 O ASP A 9 -3.418 8.168 6.379 1.00 0.00 O ATOM 118 CB ASP A 9 -2.905 11.446 6.392 1.00 0.00 C ATOM 119 CG ASP A 9 -1.849 12.527 6.233 1.00 0.00 C ATOM 120 OD1 ASP A 9 -1.791 13.150 5.152 1.00 0.00 O ATOM 121 OD2 ASP A 9 -1.079 12.748 7.191 1.00 0.00 O ATOM 0 H ASP A 9 -2.974 11.682 3.930 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.695 9.847 5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.889 11.877 6.209 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.900 11.089 7.422 1.00 0.00 H new ATOM 126 N PHE A 10 -4.950 9.377 5.238 1.00 0.00 N ATOM 127 CA PHE A 10 -6.035 8.414 5.428 1.00 0.00 C ATOM 128 C PHE A 10 -5.680 7.078 4.780 1.00 0.00 C ATOM 129 O PHE A 10 -6.466 6.501 4.026 1.00 0.00 O ATOM 130 CB PHE A 10 -7.351 8.960 4.851 1.00 0.00 C ATOM 131 CG PHE A 10 -7.976 10.064 5.667 1.00 0.00 C ATOM 132 CD1 PHE A 10 -7.221 11.133 6.128 1.00 0.00 C ATOM 133 CD2 PHE A 10 -9.328 10.027 5.972 1.00 0.00 C ATOM 134 CE1 PHE A 10 -7.802 12.140 6.875 1.00 0.00 C ATOM 135 CE2 PHE A 10 -9.914 11.032 6.718 1.00 0.00 C ATOM 136 CZ PHE A 10 -9.150 12.089 7.170 1.00 0.00 C ATOM 0 H PHE A 10 -5.213 10.203 4.701 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.171 8.255 6.498 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.166 9.330 3.842 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.064 8.140 4.764 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.166 11.179 5.900 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.931 9.202 5.622 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.202 12.966 7.228 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.969 10.990 6.947 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.606 12.875 7.754 1.00 0.00 H new HETATM 146 C PH8 A 11 -2.610 4.990 5.083 1.00 0.00 C HETATM 147 N PH8 A 11 -4.480 6.597 5.080 1.00 0.00 N HETATM 148 O PH8 A 11 -2.331 3.837 5.409 1.00 0.00 O HETATM 149 CA PH8 A 11 -3.997 5.334 4.531 1.00 0.00 C HETATM 150 CB PH8 A 11 -3.951 5.408 3.001 1.00 0.00 C HETATM 151 CG PH8 A 11 -2.098 4.202 0.242 1.00 0.00 C HETATM 152 CI PH8 A 11 -3.526 4.108 2.334 1.00 0.00 C HETATM 153 CJ PH8 A 11 -3.486 4.243 0.819 1.00 0.00 C HETATM 154 CZ PH8 A 11 0.470 4.124 -0.823 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -1.232 5.272 0.406 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -1.659 3.092 -0.464 1.00 0.00 C HETATM 157 CE1 PH8 A 11 0.045 5.236 -0.122 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -0.383 3.051 -0.995 1.00 0.00 C HETATM 172 N NH2 A 12 -1.737 5.992 5.183 1.00 0.00 N TER 175 NH2 A 12