USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 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 180:sc= -0.0166 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 ----------------------------------------------------------------- ATOM 31 N PRO A 2 -7.866 -1.021 -2.096 1.00 0.00 N ATOM 32 CA PRO A 2 -7.184 -0.289 -3.207 1.00 0.00 C ATOM 33 C PRO A 2 -5.912 0.535 -2.791 1.00 0.00 C ATOM 34 O PRO A 2 -4.964 0.648 -3.571 1.00 0.00 O ATOM 35 CB PRO A 2 -8.343 0.562 -3.756 1.00 0.00 C ATOM 36 CG PRO A 2 -9.188 0.892 -2.525 1.00 0.00 C ATOM 37 CD PRO A 2 -9.110 -0.358 -1.644 1.00 0.00 C ATOM 0 HA PRO A 2 -6.732 -0.953 -3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.977 1.467 -4.241 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.921 0.014 -4.500 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.801 1.767 -2.003 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.218 1.116 -2.802 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.066 -0.101 -0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.980 -1.000 -1.781 1.00 0.00 H new ATOM 45 N LEU A 3 -5.870 1.044 -1.544 1.00 0.00 N ATOM 46 CA LEU A 3 -4.662 1.667 -0.935 1.00 0.00 C ATOM 47 C LEU A 3 -3.606 0.634 -0.376 1.00 0.00 C ATOM 48 O LEU A 3 -2.957 0.876 0.648 1.00 0.00 O ATOM 49 CB LEU A 3 -5.133 2.671 0.164 1.00 0.00 C ATOM 50 CG LEU A 3 -6.220 3.732 -0.204 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.623 3.359 0.340 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.843 5.142 0.273 1.00 0.00 C ATOM 0 H LEU A 3 -6.677 1.038 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.122 2.189 -1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.511 2.088 1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.254 3.208 0.519 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.264 3.733 -1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.340 4.129 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.933 2.402 -0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.584 3.283 1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.630 5.843 -0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.726 5.140 1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.905 5.445 -0.192 1.00 0.00 H new ATOM 64 N ASP A 4 -3.356 -0.471 -1.103 1.00 0.00 N ATOM 65 CA ASP A 4 -2.180 -1.368 -0.872 1.00 0.00 C ATOM 66 C ASP A 4 -0.783 -0.792 -1.334 1.00 0.00 C ATOM 67 O ASP A 4 0.266 -1.356 -1.026 1.00 0.00 O ATOM 68 CB ASP A 4 -2.537 -2.724 -1.548 1.00 0.00 C ATOM 69 CG ASP A 4 -1.959 -3.940 -0.825 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.116 -4.651 -1.411 1.00 0.00 O ATOM 71 OD2 ASP A 4 -2.352 -4.192 0.339 1.00 0.00 O ATOM 0 H ASP A 4 -3.956 -0.777 -1.869 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.021 -1.481 0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.622 -2.822 -1.596 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.172 -2.715 -2.575 1.00 0.00 H new ATOM 76 N THR A 5 -0.785 0.350 -2.047 1.00 0.00 N ATOM 77 CA THR A 5 0.425 1.050 -2.581 1.00 0.00 C ATOM 78 C THR A 5 0.641 2.511 -2.014 1.00 0.00 C ATOM 79 O THR A 5 1.487 3.251 -2.523 1.00 0.00 O ATOM 80 CB THR A 5 0.500 0.948 -4.160 1.00 0.00 C ATOM 81 OG1 THR A 5 0.326 2.219 -4.784 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.469 -0.005 -4.898 1.00 0.00 C ATOM 0 H THR A 5 -1.651 0.836 -2.281 1.00 0.00 H new ATOM 0 HA THR A 5 1.288 0.509 -2.192 1.00 0.00 H new ATOM 0 HB THR A 5 1.498 0.523 -4.263 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.380 2.116 -5.757 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.284 0.047 -5.971 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.310 -1.026 -4.551 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.498 0.292 -4.693 1.00 0.00 H new ATOM 90 N VAL A 6 -0.122 2.914 -0.985 1.00 0.00 N ATOM 91 CA VAL A 6 -0.037 4.234 -0.287 1.00 0.00 C ATOM 92 C VAL A 6 0.694 4.064 1.084 1.00 0.00 C ATOM 93 O VAL A 6 1.703 4.726 1.338 1.00 0.00 O ATOM 94 CB VAL A 6 -1.496 4.840 -0.228 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.858 5.683 1.021 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.795 5.687 -1.483 1.00 0.00 C ATOM 0 H VAL A 6 -0.848 2.315 -0.591 1.00 0.00 H new ATOM 0 HA VAL A 6 0.575 4.960 -0.822 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.119 3.948 -0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.885 6.038 0.935 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.760 5.068 1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.184 6.536 1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.805 6.092 -1.417 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.079 6.506 -1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.712 5.062 -2.372 1.00 0.00 H new ATOM 106 N GLN A 7 0.181 3.182 1.960 1.00 0.00 N ATOM 107 CA GLN A 7 0.852 2.816 3.236 1.00 0.00 C ATOM 108 C GLN A 7 2.146 1.947 3.115 1.00 0.00 C ATOM 109 O GLN A 7 3.030 2.049 3.969 1.00 0.00 O ATOM 110 CB GLN A 7 -0.219 2.131 4.138 1.00 0.00 C ATOM 111 CG GLN A 7 -0.819 3.074 5.214 1.00 0.00 C ATOM 112 CD GLN A 7 -1.498 2.350 6.378 1.00 0.00 C ATOM 113 OE1 GLN A 7 -2.715 2.315 6.516 1.00 0.00 O ATOM 114 NE2 GLN A 7 -0.721 1.743 7.246 1.00 0.00 N ATOM 0 H GLN A 7 -0.706 2.701 1.811 1.00 0.00 H new ATOM 0 HA GLN A 7 1.234 3.738 3.675 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.024 1.753 3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.231 1.270 4.632 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.025 3.707 5.609 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.545 3.733 4.738 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.292 1.772 7.131 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.131 1.243 8.035 1.00 0.00 H new ATOM 123 N ARG A 8 2.227 1.063 2.110 1.00 0.00 N ATOM 124 CA ARG A 8 3.353 0.115 1.934 1.00 0.00 C ATOM 125 C ARG A 8 3.390 -0.369 0.443 1.00 0.00 C ATOM 126 O ARG A 8 2.920 -1.477 0.166 1.00 0.00 O ATOM 127 CB ARG A 8 3.269 -1.040 2.973 1.00 0.00 C ATOM 128 CG ARG A 8 1.964 -1.883 2.952 1.00 0.00 C ATOM 129 CD ARG A 8 2.207 -3.383 2.704 1.00 0.00 C ATOM 130 NE ARG A 8 0.974 -4.166 2.988 1.00 0.00 N ATOM 131 CZ ARG A 8 0.528 -4.467 4.210 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.570 -5.151 4.312 1.00 0.00 N ATOM 133 NH2 ARG A 8 1.136 -4.091 5.311 1.00 0.00 N ATOM 0 H ARG A 8 1.511 0.980 1.388 1.00 0.00 H new ATOM 0 HA ARG A 8 4.304 0.610 2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.113 -1.710 2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.387 -0.615 3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.445 -1.759 3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.303 -1.497 2.176 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.515 -3.541 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.022 -3.735 3.337 1.00 0.00 H new ATOM 0 HE ARG A 8 0.430 -4.497 2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.068 -5.444 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.935 -5.396 5.233 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.993 -3.541 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.751 -4.349 6.220 1.00 0.00 H new ATOM 147 N PRO A 9 3.938 0.374 -0.560 1.00 0.00 N ATOM 148 CA PRO A 9 4.051 -0.146 -1.950 1.00 0.00 C ATOM 149 C PRO A 9 5.054 -1.326 -2.116 1.00 0.00 C ATOM 150 O PRO A 9 5.753 -1.738 -1.181 1.00 0.00 O ATOM 151 CB PRO A 9 4.428 1.150 -2.705 1.00 0.00 C ATOM 152 CG PRO A 9 5.240 1.965 -1.697 1.00 0.00 C ATOM 153 CD PRO A 9 4.520 1.721 -0.372 1.00 0.00 C ATOM 0 HA PRO A 9 3.147 -0.624 -2.328 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.012 0.932 -3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.540 1.692 -3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.277 1.633 -1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.254 3.024 -1.956 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.207 1.750 0.473 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.752 2.471 -0.185 1.00 0.00 H new ATOM 161 N LYS A 10 5.191 -1.817 -3.355 1.00 0.00 N ATOM 162 CA LYS A 10 6.314 -2.732 -3.719 1.00 0.00 C ATOM 163 C LYS A 10 7.739 -2.061 -3.856 1.00 0.00 C ATOM 164 O LYS A 10 8.564 -2.468 -4.679 1.00 0.00 O ATOM 165 CB LYS A 10 5.852 -3.561 -4.959 1.00 0.00 C ATOM 166 CG LYS A 10 5.446 -5.021 -4.634 1.00 0.00 C ATOM 167 CD LYS A 10 5.773 -5.976 -5.798 1.00 0.00 C ATOM 168 CE LYS A 10 5.316 -7.414 -5.509 1.00 0.00 C ATOM 169 NZ LYS A 10 5.707 -8.284 -6.650 1.00 0.00 N ATOM 0 H LYS A 10 4.554 -1.607 -4.123 1.00 0.00 H new ATOM 0 HA LYS A 10 6.507 -3.399 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.006 -3.056 -5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.658 -3.575 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.966 -5.352 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.378 -5.062 -4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.290 -5.618 -6.707 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.847 -5.967 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.771 -7.775 -4.587 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.236 -7.444 -5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.401 -9.260 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.253 -7.940 -7.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.740 -8.261 -6.766 1.00 0.00 H new ATOM 183 N GLY A 11 8.049 -1.096 -2.975 1.00 0.00 N ATOM 184 CA GLY A 11 9.426 -0.581 -2.735 1.00 0.00 C ATOM 185 C GLY A 11 9.891 -0.492 -1.254 1.00 0.00 C ATOM 186 O GLY A 11 10.828 0.252 -0.969 1.00 0.00 O ATOM 0 H GLY A 11 7.346 -0.638 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.126 -1.219 -3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.498 0.414 -3.175 1.00 0.00 H new ATOM 190 N TYR A 12 9.262 -1.243 -0.331 1.00 0.00 N ATOM 191 CA TYR A 12 9.615 -1.271 1.115 1.00 0.00 C ATOM 192 C TYR A 12 9.852 -2.749 1.564 1.00 0.00 C ATOM 193 O TYR A 12 10.983 -3.185 1.755 1.00 0.00 O ATOM 194 CB TYR A 12 8.520 -0.507 1.935 1.00 0.00 C ATOM 195 CG TYR A 12 8.947 0.877 2.436 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.579 0.999 3.677 1.00 0.00 C ATOM 197 CD2 TYR A 12 8.694 2.028 1.678 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.945 2.250 4.162 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.060 3.280 2.168 1.00 0.00 C ATOM 200 CZ TYR A 12 9.678 3.393 3.410 1.00 0.00 C ATOM 201 OH TYR A 12 10.014 4.620 3.912 1.00 0.00 O ATOM 0 H TYR A 12 8.483 -1.858 -0.564 1.00 0.00 H new ATOM 0 HA TYR A 12 10.551 -0.747 1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.631 -0.396 1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.235 -1.117 2.792 1.00 0.00 H new ATOM 0 HD1 TYR A 12 9.784 0.116 4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 12 8.215 1.945 0.714 1.00 0.00 H new ATOM 0 HE1 TYR A 12 10.436 2.336 5.120 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.863 4.166 1.582 1.00 0.00 H new ATOM 0 HH TYR A 12 9.765 5.316 3.269 1.00 0.00 H new