USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 hydrogens (5 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 5 THR OG1 : rot -39:sc= 0.429 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.386 -3.633 -0.142 1.00 0.00 C HETATM 2 O ACE A 0 -10.641 -2.968 0.859 1.00 0.00 O HETATM 3 CH3 ACE A 0 -11.447 -4.525 -0.757 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.636 -4.211 -1.783 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.101 -5.559 -0.752 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.368 -4.448 -0.178 1.00 0.00 H new ATOM 7 N ARG A 1 -9.204 -3.634 -0.754 1.00 0.00 N ATOM 8 CA ARG A 1 -8.058 -2.793 -0.308 1.00 0.00 C ATOM 9 C ARG A 1 -7.357 -2.155 -1.556 1.00 0.00 C ATOM 10 O ARG A 1 -6.302 -2.653 -1.965 1.00 0.00 O ATOM 11 CB ARG A 1 -7.136 -3.625 0.641 1.00 0.00 C ATOM 12 CG ARG A 1 -7.563 -3.568 2.138 1.00 0.00 C ATOM 13 CD ARG A 1 -6.589 -2.799 3.056 1.00 0.00 C ATOM 14 NE ARG A 1 -5.726 -3.758 3.796 1.00 0.00 N ATOM 15 CZ ARG A 1 -4.785 -3.425 4.677 1.00 0.00 C ATOM 16 NH1 ARG A 1 -4.189 -4.382 5.326 1.00 0.00 N ATOM 17 NH2 ARG A 1 -4.429 -2.189 4.925 1.00 0.00 N ATOM 0 H ARG A 1 -8.998 -4.209 -1.571 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.387 -1.945 0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.135 -4.664 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.113 -3.261 0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.547 -3.103 2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.666 -4.587 2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.972 -2.125 2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.149 -2.183 3.759 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.867 -4.752 3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.447 -5.353 5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.463 -4.161 6.008 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.880 -1.419 4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.700 -1.996 5.612 1.00 0.00 H new ATOM 31 N PRO A 2 -7.861 -1.040 -2.176 1.00 0.00 N ATOM 32 CA PRO A 2 -7.104 -0.297 -3.230 1.00 0.00 C ATOM 33 C PRO A 2 -5.841 0.492 -2.731 1.00 0.00 C ATOM 34 O PRO A 2 -4.855 0.619 -3.462 1.00 0.00 O ATOM 35 CB PRO A 2 -8.216 0.597 -3.813 1.00 0.00 C ATOM 36 CG PRO A 2 -9.129 0.916 -2.627 1.00 0.00 C ATOM 37 CD PRO A 2 -9.121 -0.364 -1.785 1.00 0.00 C ATOM 0 HA PRO A 2 -6.627 -0.956 -3.955 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.803 1.507 -4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.762 0.083 -4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.758 1.768 -2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.137 1.168 -2.958 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.140 -0.141 -0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.991 -0.986 -1.996 1.00 0.00 H new ATOM 45 N LEU A 3 -5.852 0.959 -1.469 1.00 0.00 N ATOM 46 CA LEU A 3 -4.683 1.581 -0.787 1.00 0.00 C ATOM 47 C LEU A 3 -3.631 0.553 -0.219 1.00 0.00 C ATOM 48 O LEU A 3 -3.052 0.754 0.854 1.00 0.00 O ATOM 49 CB LEU A 3 -5.247 2.537 0.312 1.00 0.00 C ATOM 50 CG LEU A 3 -6.224 3.662 -0.159 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.683 3.338 0.216 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.856 5.045 0.400 1.00 0.00 C ATOM 0 H LEU A 3 -6.682 0.918 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.102 2.137 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.763 1.930 1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.403 3.010 0.815 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.126 3.698 -1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.334 4.142 -0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.981 2.403 -0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.767 3.240 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.570 5.785 0.039 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.883 5.016 1.489 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.853 5.316 0.069 1.00 0.00 H new ATOM 64 N ASP A 4 -3.314 -0.504 -0.989 1.00 0.00 N ATOM 65 CA ASP A 4 -2.138 -1.394 -0.743 1.00 0.00 C ATOM 66 C ASP A 4 -0.756 -0.834 -1.266 1.00 0.00 C ATOM 67 O ASP A 4 0.305 -1.339 -0.902 1.00 0.00 O ATOM 68 CB ASP A 4 -2.518 -2.784 -1.334 1.00 0.00 C ATOM 69 CG ASP A 4 -1.903 -4.022 -0.662 1.00 0.00 C ATOM 70 OD1 ASP A 4 -2.200 -5.134 -1.145 1.00 0.00 O ATOM 71 OD2 ASP A 4 -1.181 -3.920 0.363 1.00 0.00 O ATOM 0 H ASP A 4 -3.862 -0.776 -1.806 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.947 -1.464 0.328 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.603 -2.882 -1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.233 -2.794 -2.386 1.00 0.00 H new ATOM 76 N THR A 5 -0.774 0.233 -2.086 1.00 0.00 N ATOM 77 CA THR A 5 0.426 0.990 -2.564 1.00 0.00 C ATOM 78 C THR A 5 0.619 2.450 -1.998 1.00 0.00 C ATOM 79 O THR A 5 1.542 3.164 -2.397 1.00 0.00 O ATOM 80 CB THR A 5 0.417 0.883 -4.121 1.00 0.00 C ATOM 81 OG1 THR A 5 1.613 1.436 -4.661 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.799 1.518 -4.839 1.00 0.00 C ATOM 0 H THR A 5 -1.646 0.614 -2.453 1.00 0.00 H new ATOM 0 HA THR A 5 1.322 0.531 -2.146 1.00 0.00 H new ATOM 0 HB THR A 5 0.343 -0.188 -4.312 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.861 2.237 -4.153 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.697 1.383 -5.916 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.715 1.036 -4.498 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.842 2.583 -4.609 1.00 0.00 H new ATOM 90 N VAL A 6 -0.207 2.878 -1.030 1.00 0.00 N ATOM 91 CA VAL A 6 -0.080 4.192 -0.320 1.00 0.00 C ATOM 92 C VAL A 6 0.694 4.034 1.029 1.00 0.00 C ATOM 93 O VAL A 6 1.708 4.699 1.251 1.00 0.00 O ATOM 94 CB VAL A 6 -1.514 4.847 -0.235 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.789 5.749 0.993 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.837 5.644 -1.522 1.00 0.00 C ATOM 0 H VAL A 6 -0.998 2.324 -0.703 1.00 0.00 H new ATOM 0 HA VAL A 6 0.542 4.895 -0.874 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.172 3.986 -0.119 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.805 6.139 0.938 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.674 5.165 1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.082 6.578 1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.830 6.085 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.099 6.435 -1.655 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.809 4.974 -2.381 1.00 0.00 H new ATOM 106 N GLN A 7 0.198 3.170 1.928 1.00 0.00 N ATOM 107 CA GLN A 7 0.877 2.848 3.212 1.00 0.00 C ATOM 108 C GLN A 7 2.170 1.978 3.112 1.00 0.00 C ATOM 109 O GLN A 7 3.054 2.089 3.965 1.00 0.00 O ATOM 110 CB GLN A 7 -0.209 2.217 4.144 1.00 0.00 C ATOM 111 CG GLN A 7 -0.677 3.160 5.278 1.00 0.00 C ATOM 112 CD GLN A 7 0.334 3.274 6.428 1.00 0.00 C ATOM 113 OE1 GLN A 7 0.708 2.294 7.061 1.00 0.00 O ATOM 114 NE2 GLN A 7 0.815 4.454 6.734 1.00 0.00 N ATOM 0 H GLN A 7 -0.682 2.671 1.795 1.00 0.00 H new ATOM 0 HA GLN A 7 1.279 3.774 3.624 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.071 1.931 3.541 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.189 1.303 4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.860 4.152 4.864 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.627 2.799 5.673 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.512 5.278 6.215 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.492 4.548 7.491 1.00 0.00 H new ATOM 123 N ARG A 8 2.260 1.096 2.104 1.00 0.00 N ATOM 124 CA ARG A 8 3.380 0.144 1.939 1.00 0.00 C ATOM 125 C ARG A 8 3.437 -0.335 0.445 1.00 0.00 C ATOM 126 O ARG A 8 2.977 -1.444 0.161 1.00 0.00 O ATOM 127 CB ARG A 8 3.262 -0.998 2.992 1.00 0.00 C ATOM 128 CG ARG A 8 1.960 -1.855 2.955 1.00 0.00 C ATOM 129 CD ARG A 8 2.274 -3.326 2.674 1.00 0.00 C ATOM 130 NE ARG A 8 1.032 -4.138 2.639 1.00 0.00 N ATOM 131 CZ ARG A 8 0.989 -5.458 2.798 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.169 -6.041 2.762 1.00 0.00 N ATOM 133 NH2 ARG A 8 2.058 -6.196 2.982 1.00 0.00 N ATOM 0 H ARG A 8 1.554 1.020 1.372 1.00 0.00 H new ATOM 0 HA ARG A 8 4.341 0.620 2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.113 -1.667 2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.350 -0.556 3.984 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.437 -1.768 3.907 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.290 -1.470 2.186 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.797 -3.414 1.722 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.943 -3.712 3.443 1.00 0.00 H new ATOM 0 HE ARG A 8 0.150 -3.650 2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.014 -5.489 2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.235 -7.052 2.881 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.980 -5.761 3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.967 -7.205 3.099 1.00 0.00 H new ATOM 147 N PRO A 9 3.989 0.416 -0.554 1.00 0.00 N ATOM 148 CA PRO A 9 4.105 -0.090 -1.950 1.00 0.00 C ATOM 149 C PRO A 9 5.100 -1.273 -2.124 1.00 0.00 C ATOM 150 O PRO A 9 5.791 -1.704 -1.192 1.00 0.00 O ATOM 151 CB PRO A 9 4.491 1.208 -2.694 1.00 0.00 C ATOM 152 CG PRO A 9 5.304 2.010 -1.677 1.00 0.00 C ATOM 153 CD PRO A 9 4.575 1.760 -0.358 1.00 0.00 C ATOM 0 HA PRO A 9 3.199 -0.558 -2.334 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.076 0.993 -3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.607 1.758 -3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.339 1.671 -1.634 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.326 3.070 -1.928 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.258 1.783 0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.808 2.512 -0.171 1.00 0.00 H new ATOM 161 N LYS A 10 5.236 -1.750 -3.370 1.00 0.00 N ATOM 162 CA LYS A 10 6.342 -2.682 -3.736 1.00 0.00 C ATOM 163 C LYS A 10 7.778 -2.033 -3.870 1.00 0.00 C ATOM 164 O LYS A 10 8.595 -2.448 -4.695 1.00 0.00 O ATOM 165 CB LYS A 10 5.865 -3.508 -4.974 1.00 0.00 C ATOM 166 CG LYS A 10 5.621 -5.009 -4.668 1.00 0.00 C ATOM 167 CD LYS A 10 5.910 -5.936 -5.867 1.00 0.00 C ATOM 168 CE LYS A 10 4.754 -6.063 -6.884 1.00 0.00 C ATOM 169 NZ LYS A 10 4.242 -7.461 -6.895 1.00 0.00 N ATOM 0 H LYS A 10 4.609 -1.517 -4.140 1.00 0.00 H new ATOM 0 HA LYS A 10 6.526 -3.354 -2.898 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.943 -3.070 -5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.611 -3.424 -5.764 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.249 -5.307 -3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.586 -5.144 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.794 -5.568 -6.388 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.153 -6.929 -5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.951 -5.374 -6.623 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.101 -5.785 -7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.464 -7.541 -7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.009 -8.110 -7.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.894 -7.711 -5.947 1.00 0.00 H new ATOM 183 N GLY A 11 8.100 -1.071 -2.987 1.00 0.00 N ATOM 184 CA GLY A 11 9.482 -0.568 -2.749 1.00 0.00 C ATOM 185 C GLY A 11 9.948 -0.487 -1.267 1.00 0.00 C ATOM 186 O GLY A 11 10.887 0.255 -0.978 1.00 0.00 O ATOM 0 H GLY A 11 7.402 -0.608 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.176 -1.211 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.562 0.427 -3.186 1.00 0.00 H new ATOM 190 N TYR A 12 9.317 -1.240 -0.347 1.00 0.00 N ATOM 191 CA TYR A 12 9.662 -1.267 1.101 1.00 0.00 C ATOM 192 C TYR A 12 9.887 -2.745 1.551 1.00 0.00 C ATOM 193 O TYR A 12 11.015 -3.191 1.742 1.00 0.00 O ATOM 194 CB TYR A 12 8.567 -0.493 1.912 1.00 0.00 C ATOM 195 CG TYR A 12 8.998 0.888 2.428 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.013 1.995 1.573 1.00 0.00 C ATOM 197 CD2 TYR A 12 9.365 1.046 3.766 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.394 3.247 2.060 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.739 2.300 4.252 1.00 0.00 C ATOM 200 CZ TYR A 12 9.749 3.397 3.393 1.00 0.00 C ATOM 201 OH TYR A 12 10.103 4.632 3.870 1.00 0.00 O ATOM 0 H TYR A 12 8.541 -1.858 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 12 10.600 -0.749 1.300 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.687 -0.370 1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.266 -1.105 2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 12 8.730 1.881 0.537 1.00 0.00 H new ATOM 0 HD2 TYR A 12 9.359 0.193 4.429 1.00 0.00 H new ATOM 0 HE1 TYR A 12 9.412 4.100 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 12 10.019 2.419 5.288 1.00 0.00 H new ATOM 0 HH TYR A 12 10.322 4.564 4.823 1.00 0.00 H new HETATM 211 N NH2 A 13 8.872 -3.574 1.737 1.00 0.00 N TER 214 NH2 A 13