USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 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 : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 71:sc= 0.693 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.892 22.222 5.548 1.00 0.00 N ATOM 2 CA HIS A 1 4.745 22.468 4.630 1.00 0.00 C ATOM 3 C HIS A 1 3.891 21.206 4.461 1.00 0.00 C ATOM 4 O HIS A 1 3.579 20.799 3.339 1.00 0.00 O ATOM 5 CB HIS A 1 5.297 22.929 3.273 1.00 0.00 C ATOM 6 CG HIS A 1 4.663 24.188 2.763 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.308 24.313 2.532 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.209 25.385 2.442 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.050 25.532 2.092 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.186 26.202 2.029 1.00 0.00 N ATOM 0 H1 HIS A 1 6.453 23.093 5.644 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.534 21.936 6.482 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.491 21.465 5.160 1.00 0.00 H new ATOM 0 HA HIS A 1 4.103 23.240 5.054 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.372 23.084 3.361 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.148 22.135 2.541 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.255 25.648 2.500 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.075 25.915 1.829 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.287 27.170 1.723 1.00 0.00 H new HETATM 21 C KCY A 2 1.343 19.594 4.902 1.00 0.00 C HETATM 22 N KCY A 2 3.518 20.588 5.590 1.00 0.00 N HETATM 23 O KCY A 2 0.672 18.636 4.517 1.00 0.00 O HETATM 24 CA KCY A 2 2.703 19.367 5.583 1.00 0.00 C HETATM 25 CB KCY A 2 3.467 18.244 4.863 1.00 0.00 C HETATM 26 SD KCY A 2 3.473 15.689 3.758 1.00 0.00 S HETATM 27 CG KCY A 2 2.841 16.863 4.998 1.00 0.00 C ATOM 34 N GLU A 3 0.940 20.862 4.756 1.00 0.00 N ATOM 35 CA GLU A 3 -0.334 21.194 4.117 1.00 0.00 C ATOM 36 C GLU A 3 -0.419 20.558 2.731 1.00 0.00 C ATOM 37 O GLU A 3 0.088 21.104 1.748 1.00 0.00 O ATOM 38 CB GLU A 3 -0.499 22.714 4.011 1.00 0.00 C ATOM 39 CG GLU A 3 -0.471 23.428 5.359 1.00 0.00 C ATOM 40 CD GLU A 3 -0.506 24.946 5.245 1.00 0.00 C ATOM 41 OE1 GLU A 3 -0.550 25.470 4.109 1.00 0.00 O ATOM 42 OE2 GLU A 3 -0.483 25.614 6.299 1.00 0.00 O ATOM 0 H GLU A 3 1.477 21.670 5.071 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.141 20.796 4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.296 23.114 3.381 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.443 22.935 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.322 23.097 5.954 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.429 23.133 5.898 1.00 0.00 H new ATOM 49 N GLY A 4 -1.053 19.389 2.672 1.00 0.00 N ATOM 50 CA GLY A 4 -1.188 18.673 1.418 1.00 0.00 C ATOM 51 C GLY A 4 -1.582 17.219 1.613 1.00 0.00 C ATOM 52 O GLY A 4 -2.424 16.699 0.878 1.00 0.00 O ATOM 0 H GLY A 4 -1.477 18.925 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.937 19.168 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.245 18.720 0.874 1.00 0.00 H new HETATM 56 N HCS A 5 -0.971 16.558 2.606 1.00 0.00 N HETATM 57 CA HCS A 5 -1.264 15.148 2.890 1.00 0.00 C HETATM 58 CB HCS A 5 -0.033 14.432 3.469 1.00 0.00 C HETATM 59 CG HCS A 5 1.120 14.268 2.488 1.00 0.00 C HETATM 60 SD HCS A 5 2.100 15.787 2.263 1.00 0.00 S HETATM 61 C HCS A 5 -2.455 14.984 3.844 1.00 0.00 C HETATM 62 O HCS A 5 -2.419 14.161 4.761 1.00 0.00 O HETATM 0 HG3 HCS A 5 1.775 13.470 2.839 1.00 0.00 H new HETATM 0 HG2 HCS A 5 0.724 13.954 1.522 1.00 0.00 H new HETATM 0 HCA HCS A 5 -1.529 14.689 1.938 1.00 0.00 H new HETATM 0 HB3 HCS A 5 0.321 14.989 4.337 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.335 13.447 3.824 1.00 0.00 H new HETATM 0 H HCS A 5 -0.043 16.935 2.798 1.00 0.00 H new ATOM 69 N PHE A 6 -3.521 15.750 3.616 1.00 0.00 N ATOM 70 CA PHE A 6 -4.715 15.659 4.454 1.00 0.00 C ATOM 71 C PHE A 6 -5.311 14.250 4.384 1.00 0.00 C ATOM 72 O PHE A 6 -5.740 13.700 5.401 1.00 0.00 O ATOM 73 CB PHE A 6 -5.750 16.707 4.026 1.00 0.00 C ATOM 74 CG PHE A 6 -6.969 16.778 4.912 1.00 0.00 C ATOM 75 CD1 PHE A 6 -6.894 16.450 6.258 1.00 0.00 C ATOM 76 CD2 PHE A 6 -8.189 17.181 4.393 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.013 16.520 7.065 1.00 0.00 C ATOM 78 CE2 PHE A 6 -9.310 17.255 5.196 1.00 0.00 C ATOM 79 CZ PHE A 6 -9.222 16.924 6.535 1.00 0.00 C ATOM 0 H PHE A 6 -3.582 16.436 2.863 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.431 15.860 5.487 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.271 17.686 4.008 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.069 16.490 3.007 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.950 16.136 6.679 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.264 17.440 3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.942 16.259 8.111 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.254 17.571 4.778 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.097 16.981 7.165 1.00 0.00 H new ATOM 89 N THR A 7 -5.328 13.669 3.179 1.00 0.00 N ATOM 90 CA THR A 7 -5.865 12.322 2.979 1.00 0.00 C ATOM 91 C THR A 7 -4.774 11.242 3.129 1.00 0.00 C ATOM 92 O THR A 7 -4.761 10.254 2.389 1.00 0.00 O ATOM 93 CB THR A 7 -6.537 12.191 1.589 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.430 13.292 1.361 1.00 0.00 O ATOM 95 CG2 THR A 7 -7.315 10.886 1.475 1.00 0.00 C ATOM 0 H THR A 7 -4.976 14.111 2.330 1.00 0.00 H new ATOM 0 HA THR A 7 -6.614 12.164 3.755 1.00 0.00 H new ATOM 0 HB THR A 7 -5.746 12.197 0.839 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.847 13.198 0.479 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.776 10.822 0.489 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.636 10.044 1.614 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.091 10.857 2.240 1.00 0.00 H new ATOM 103 N SER A 8 -3.865 11.418 4.100 1.00 0.00 N ATOM 104 CA SER A 8 -2.798 10.436 4.334 1.00 0.00 C ATOM 105 C SER A 8 -3.378 9.031 4.512 1.00 0.00 C ATOM 106 O SER A 8 -2.914 8.074 3.890 1.00 0.00 O ATOM 107 CB SER A 8 -1.980 10.806 5.575 1.00 0.00 C ATOM 108 OG SER A 8 -1.239 11.993 5.374 1.00 0.00 O ATOM 0 H SER A 8 -3.847 12.221 4.728 1.00 0.00 H new ATOM 0 HA SER A 8 -2.147 10.445 3.460 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.648 10.933 6.427 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.301 9.990 5.821 1.00 0.00 H new ATOM 0 HG SER A 8 -1.849 12.760 5.351 1.00 0.00 H new ATOM 114 N ASP A 9 -4.397 8.921 5.367 1.00 0.00 N ATOM 115 CA ASP A 9 -5.050 7.638 5.636 1.00 0.00 C ATOM 116 C ASP A 9 -5.898 7.174 4.443 1.00 0.00 C ATOM 117 O ASP A 9 -6.948 6.550 4.621 1.00 0.00 O ATOM 118 CB ASP A 9 -5.917 7.738 6.901 1.00 0.00 C ATOM 119 CG ASP A 9 -7.038 8.757 6.775 1.00 0.00 C ATOM 120 OD1 ASP A 9 -6.739 9.960 6.621 1.00 0.00 O ATOM 121 OD2 ASP A 9 -8.216 8.350 6.829 1.00 0.00 O ATOM 0 H ASP A 9 -4.789 9.707 5.886 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.269 6.894 5.796 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.346 6.760 7.119 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.285 8.005 7.748 1.00 0.00 H new ATOM 126 N PHE A 10 -5.429 7.469 3.225 1.00 0.00 N ATOM 127 CA PHE A 10 -6.137 7.070 2.008 1.00 0.00 C ATOM 128 C PHE A 10 -6.374 5.556 1.984 1.00 0.00 C ATOM 129 O PHE A 10 -7.414 5.092 1.513 1.00 0.00 O ATOM 130 CB PHE A 10 -5.349 7.498 0.765 1.00 0.00 C ATOM 131 CG PHE A 10 -6.058 7.205 -0.531 1.00 0.00 C ATOM 132 CD1 PHE A 10 -7.390 7.556 -0.706 1.00 0.00 C ATOM 133 CD2 PHE A 10 -5.395 6.573 -1.570 1.00 0.00 C ATOM 134 CE1 PHE A 10 -8.042 7.283 -1.893 1.00 0.00 C ATOM 135 CE2 PHE A 10 -6.043 6.298 -2.759 1.00 0.00 C ATOM 136 CZ PHE A 10 -7.368 6.652 -2.921 1.00 0.00 C ATOM 0 H PHE A 10 -4.563 7.982 3.058 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.105 7.571 2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.146 8.567 0.824 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.384 6.990 0.764 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.922 8.048 0.095 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.359 6.292 -1.449 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.078 7.563 -2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.513 5.806 -3.562 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.876 6.436 -3.849 1.00 0.00 H new HETATM 146 C PH8 A 11 -6.777 2.888 3.261 1.00 0.00 C HETATM 147 N PH8 A 11 -5.402 4.796 2.501 1.00 0.00 N HETATM 148 O PH8 A 11 -7.463 1.972 2.805 1.00 0.00 O HETATM 149 CA PH8 A 11 -5.495 3.336 2.550 1.00 0.00 C HETATM 150 CB PH8 A 11 -4.271 2.748 3.266 1.00 0.00 C HETATM 151 CG PH8 A 11 -4.936 -0.727 1.882 1.00 0.00 C HETATM 152 CI PH8 A 11 -4.286 1.229 3.360 1.00 0.00 C HETATM 153 CJ PH8 A 11 -4.195 0.577 1.988 1.00 0.00 C HETATM 154 CZ PH8 A 11 -6.301 -3.142 1.686 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -4.816 -1.690 2.873 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -5.750 -0.993 0.791 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -5.493 -2.891 2.777 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -6.430 -2.192 0.691 1.00 0.00 C HETATM 172 N NH2 A 12 -7.098 3.531 4.381 1.00 0.00 N TER 175 NH2 A 12