USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 hydrogens (9 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 Single : A 1 HIS : no HD1:sc= -0.0565 X(o=-0.056,f=-0.21) USER MOD Single : A 1 HIS N :NH3+ 164:sc= 0.0258 (180deg=-0.325) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.773 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 -25.739 4.025 21.942 1.00 0.00 N ATOM 2 CA HIS A 1 -26.233 4.433 20.599 1.00 0.00 C ATOM 3 C HIS A 1 -25.101 4.981 19.737 1.00 0.00 C ATOM 4 O HIS A 1 -24.805 6.176 19.766 1.00 0.00 O ATOM 5 CB HIS A 1 -27.330 5.492 20.768 1.00 0.00 C ATOM 6 CG HIS A 1 -27.231 6.277 22.042 1.00 0.00 C ATOM 7 ND1 HIS A 1 -27.810 5.867 23.224 1.00 0.00 N ATOM 8 CD2 HIS A 1 -26.617 7.453 22.314 1.00 0.00 C ATOM 9 CE1 HIS A 1 -27.557 6.756 24.168 1.00 0.00 C ATOM 10 NE2 HIS A 1 -26.834 7.727 23.642 1.00 0.00 N ATOM 0 H1 HIS A 1 -26.545 3.916 22.590 1.00 0.00 H new ATOM 0 H2 HIS A 1 -25.231 3.121 21.865 1.00 0.00 H new ATOM 0 H3 HIS A 1 -25.095 4.753 22.311 1.00 0.00 H new ATOM 0 HA HIS A 1 -26.639 3.557 20.094 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -27.288 6.181 19.925 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -28.303 5.002 20.730 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -26.061 8.062 21.617 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -27.886 6.698 25.195 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -26.492 8.548 24.141 1.00 0.00 H new HETATM 21 N AIB A 2 -24.471 4.097 18.968 1.00 0.00 N HETATM 22 CA AIB A 2 -23.367 4.488 18.089 1.00 0.00 C HETATM 23 C AIB A 2 -23.863 5.509 17.061 1.00 0.00 C HETATM 24 O AIB A 2 -23.085 6.316 16.551 1.00 0.00 O HETATM 25 CB1 AIB A 2 -22.820 3.265 17.378 1.00 0.00 C HETATM 26 CB2 AIB A 2 -22.240 5.086 18.909 1.00 0.00 C HETATM 0 H AIB A 2 -24.704 3.105 18.934 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -21.999 3.561 16.725 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -22.458 2.548 18.114 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -23.610 2.807 16.783 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -21.423 5.374 18.248 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -22.604 5.965 19.441 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -21.882 4.349 19.628 1.00 0.00 H new ATOM 34 N GLU A 3 -25.159 5.467 16.761 1.00 0.00 N ATOM 35 CA GLU A 3 -25.753 6.387 15.795 1.00 0.00 C ATOM 36 C GLU A 3 -25.392 7.835 16.118 1.00 0.00 C ATOM 37 O GLU A 3 -25.362 8.689 15.232 1.00 0.00 O ATOM 38 CB GLU A 3 -27.274 6.221 15.768 1.00 0.00 C ATOM 39 CG GLU A 3 -27.950 6.578 17.083 1.00 0.00 C ATOM 40 CD GLU A 3 -28.628 5.388 17.733 1.00 0.00 C ATOM 41 OE1 GLU A 3 -27.952 4.357 17.934 1.00 0.00 O ATOM 42 OE2 GLU A 3 -29.834 5.486 18.041 1.00 0.00 O ATOM 0 H GLU A 3 -25.818 4.806 17.173 1.00 0.00 H new ATOM 0 HA GLU A 3 -25.350 6.146 14.811 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -27.685 6.847 14.976 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.514 5.188 15.515 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -27.208 6.988 17.769 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -28.688 7.360 16.907 1.00 0.00 H new ATOM 49 N GLY A 4 -25.117 8.105 17.391 1.00 0.00 N ATOM 50 CA GLY A 4 -24.760 9.449 17.802 1.00 0.00 C ATOM 51 C GLY A 4 -23.536 9.971 17.076 1.00 0.00 C ATOM 52 O GLY A 4 -23.556 11.068 16.519 1.00 0.00 O ATOM 0 H GLY A 4 -25.135 7.417 18.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.601 10.118 17.617 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.574 9.460 18.876 1.00 0.00 H new ATOM 56 N THR A 5 -22.466 9.181 17.082 1.00 0.00 N ATOM 57 CA THR A 5 -21.224 9.565 16.418 1.00 0.00 C ATOM 58 C THR A 5 -20.761 10.948 16.869 1.00 0.00 C ATOM 59 O THR A 5 -21.333 11.537 17.786 1.00 0.00 O ATOM 60 CB THR A 5 -21.380 9.560 14.882 1.00 0.00 C ATOM 61 OG1 THR A 5 -22.761 9.419 14.528 1.00 0.00 O ATOM 62 CG2 THR A 5 -20.577 8.428 14.260 1.00 0.00 C ATOM 0 H THR A 5 -22.434 8.270 17.540 1.00 0.00 H new ATOM 0 HA THR A 5 -20.474 8.826 16.701 1.00 0.00 H new ATOM 0 HB THR A 5 -21.002 10.508 14.499 1.00 0.00 H new ATOM 0 HG1 THR A 5 -22.850 9.418 13.552 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.703 8.445 13.177 1.00 0.00 H new ATOM 0 HG22 THR A 5 -19.522 8.553 14.505 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.930 7.474 14.651 1.00 0.00 H new ATOM 70 N PHE A 6 -19.721 11.459 16.219 1.00 0.00 N ATOM 71 CA PHE A 6 -19.181 12.772 16.552 1.00 0.00 C ATOM 72 C PHE A 6 -20.169 13.876 16.189 1.00 0.00 C ATOM 73 O PHE A 6 -20.220 14.917 16.844 1.00 0.00 O ATOM 74 CB PHE A 6 -17.854 12.998 15.826 1.00 0.00 C ATOM 75 CG PHE A 6 -17.209 14.316 16.150 1.00 0.00 C ATOM 76 CD1 PHE A 6 -16.881 14.639 17.457 1.00 0.00 C ATOM 77 CD2 PHE A 6 -16.931 15.230 15.147 1.00 0.00 C ATOM 78 CE1 PHE A 6 -16.288 15.850 17.758 1.00 0.00 C ATOM 79 CE2 PHE A 6 -16.338 16.443 15.442 1.00 0.00 C ATOM 80 CZ PHE A 6 -16.016 16.753 16.748 1.00 0.00 C ATOM 0 H PHE A 6 -19.235 10.984 15.458 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.009 12.805 17.628 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.166 12.193 16.084 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -18.023 12.940 14.751 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.091 13.936 18.249 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.180 14.992 14.123 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -16.038 16.090 18.781 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.127 17.148 14.651 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.552 17.700 16.980 1.00 0.00 H new ATOM 90 N THR A 7 -20.953 13.641 15.141 1.00 0.00 N ATOM 91 CA THR A 7 -21.941 14.615 14.690 1.00 0.00 C ATOM 92 C THR A 7 -22.918 14.968 15.806 1.00 0.00 C ATOM 93 O THR A 7 -23.260 16.135 15.999 1.00 0.00 O ATOM 94 CB THR A 7 -22.733 14.091 13.477 1.00 0.00 C ATOM 95 OG1 THR A 7 -23.749 15.032 13.111 1.00 0.00 O ATOM 96 CG2 THR A 7 -23.371 12.745 13.788 1.00 0.00 C ATOM 0 H THR A 7 -20.923 12.784 14.588 1.00 0.00 H new ATOM 0 HA THR A 7 -21.391 15.509 14.398 1.00 0.00 H new ATOM 0 HB THR A 7 -22.039 13.964 12.646 1.00 0.00 H new ATOM 0 HG1 THR A 7 -24.247 14.692 12.338 1.00 0.00 H new ATOM 0 HG21 THR A 7 -23.925 12.395 12.917 1.00 0.00 H new ATOM 0 HG22 THR A 7 -22.594 12.023 14.038 1.00 0.00 H new ATOM 0 HG23 THR A 7 -24.052 12.852 14.632 1.00 0.00 H new ATOM 104 N SER A 8 -23.363 13.953 16.539 1.00 0.00 N ATOM 105 CA SER A 8 -24.301 14.157 17.637 1.00 0.00 C ATOM 106 C SER A 8 -23.578 14.643 18.890 1.00 0.00 C ATOM 107 O SER A 8 -24.155 15.351 19.716 1.00 0.00 O ATOM 108 CB SER A 8 -25.052 12.859 17.941 1.00 0.00 C ATOM 109 OG SER A 8 -26.088 13.077 18.884 1.00 0.00 O ATOM 0 H SER A 8 -23.089 12.981 16.393 1.00 0.00 H new ATOM 0 HA SER A 8 -25.016 14.922 17.332 1.00 0.00 H new ATOM 0 HB2 SER A 8 -25.473 12.455 17.020 1.00 0.00 H new ATOM 0 HB3 SER A 8 -24.356 12.114 18.327 1.00 0.00 H new ATOM 0 HG SER A 8 -26.553 12.233 19.060 1.00 0.00 H new ATOM 115 N ASP A 9 -22.312 14.260 19.024 1.00 0.00 N ATOM 116 CA ASP A 9 -21.511 14.657 20.177 1.00 0.00 C ATOM 117 C ASP A 9 -21.432 16.177 20.289 1.00 0.00 C ATOM 118 O ASP A 9 -22.053 16.776 21.166 1.00 0.00 O ATOM 119 CB ASP A 9 -20.103 14.064 20.074 1.00 0.00 C ATOM 120 CG ASP A 9 -19.685 13.343 21.340 1.00 0.00 C ATOM 121 OD1 ASP A 9 -20.314 12.316 21.673 1.00 0.00 O ATOM 122 OD2 ASP A 9 -18.730 13.804 21.999 1.00 0.00 O ATOM 0 H ASP A 9 -21.819 13.676 18.349 1.00 0.00 H new ATOM 0 HA ASP A 9 -21.994 14.272 21.075 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.065 13.370 19.234 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.391 14.861 19.861 1.00 0.00 H new ATOM 127 N PHE A 10 -20.664 16.792 19.393 1.00 0.00 N ATOM 128 CA PHE A 10 -20.499 18.244 19.386 1.00 0.00 C ATOM 129 C PHE A 10 -19.764 18.717 20.638 1.00 0.00 C ATOM 130 O PHE A 10 -18.606 19.128 20.570 1.00 0.00 O ATOM 131 CB PHE A 10 -21.859 18.939 19.282 1.00 0.00 C ATOM 132 CG PHE A 10 -21.760 20.433 19.154 1.00 0.00 C ATOM 133 CD1 PHE A 10 -21.208 21.010 18.022 1.00 0.00 C ATOM 134 CD2 PHE A 10 -22.221 21.260 20.166 1.00 0.00 C ATOM 135 CE1 PHE A 10 -21.117 22.383 17.901 1.00 0.00 C ATOM 136 CE2 PHE A 10 -22.132 22.634 20.052 1.00 0.00 C ATOM 137 CZ PHE A 10 -21.579 23.197 18.917 1.00 0.00 C ATOM 0 H PHE A 10 -20.145 16.307 18.661 1.00 0.00 H new ATOM 0 HA PHE A 10 -19.900 18.509 18.514 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -22.396 18.543 18.420 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -22.451 18.696 20.165 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -20.844 20.379 17.225 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -22.655 20.825 21.054 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -20.685 22.820 17.013 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -22.494 23.267 20.848 1.00 0.00 H new ATOM 0 HZ PHE A 10 -21.508 24.271 18.825 1.00 0.00 H new ATOM 147 N PHE A 11 -20.443 18.656 21.779 1.00 0.00 N ATOM 148 CA PHE A 11 -19.853 19.078 23.044 1.00 0.00 C ATOM 149 C PHE A 11 -18.582 18.288 23.343 1.00 0.00 C ATOM 150 O PHE A 11 -17.588 18.844 23.810 1.00 0.00 O ATOM 151 CB PHE A 11 -20.856 18.899 24.185 1.00 0.00 C ATOM 152 CG PHE A 11 -20.446 19.583 25.458 1.00 0.00 C ATOM 153 CD1 PHE A 11 -20.342 20.963 25.516 1.00 0.00 C ATOM 154 CD2 PHE A 11 -20.163 18.844 26.595 1.00 0.00 C ATOM 155 CE1 PHE A 11 -19.964 21.595 26.686 1.00 0.00 C ATOM 156 CE2 PHE A 11 -19.784 19.470 27.768 1.00 0.00 C ATOM 157 CZ PHE A 11 -19.685 20.847 27.813 1.00 0.00 C ATOM 0 H PHE A 11 -21.403 18.318 21.853 1.00 0.00 H new ATOM 0 HA PHE A 11 -19.593 20.133 22.959 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.825 19.286 23.870 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.986 17.834 24.380 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -20.559 21.552 24.637 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.239 17.767 26.565 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -19.887 22.672 26.719 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.566 18.883 28.648 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.390 21.338 28.728 1.00 0.00 H new HETATM 167 N NH2 A 12 -18.614 16.988 23.070 1.00 0.00 N TER 170 NH2 A 12