USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 1 VAL N :NH3+ -114:sc= -0.293 (180deg=-0.505) USER MOD Single : A 9 HIS : no HE2:sc= 1.18 K(o=1.2,f=-4.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.006 4.260 5.862 1.00 0.00 N ATOM 2 CA VAL A 1 6.063 3.277 6.361 1.00 0.00 C ATOM 3 C VAL A 1 5.374 2.615 5.166 1.00 0.00 C ATOM 4 O VAL A 1 5.466 3.121 4.046 1.00 0.00 O ATOM 5 CB VAL A 1 5.051 3.932 7.319 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.758 4.465 8.571 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.260 5.069 6.654 1.00 0.00 C ATOM 0 H1 VAL A 1 7.975 3.961 6.094 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.907 4.343 4.830 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.813 5.182 6.304 1.00 0.00 H new ATOM 0 HA VAL A 1 6.585 2.512 6.935 1.00 0.00 H new ATOM 0 HB VAL A 1 4.342 3.153 7.599 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.025 4.924 9.235 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.251 3.642 9.088 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.501 5.208 8.281 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.561 5.495 7.374 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.949 5.842 6.316 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.707 4.677 5.800 1.00 0.00 H new ATOM 17 N CYS A 2 4.696 1.488 5.396 1.00 0.00 N ATOM 18 CA CYS A 2 3.868 0.857 4.376 1.00 0.00 C ATOM 19 C CYS A 2 2.529 1.587 4.286 1.00 0.00 C ATOM 20 O CYS A 2 2.206 2.376 5.173 1.00 0.00 O ATOM 21 CB CYS A 2 3.660 -0.620 4.709 1.00 0.00 C ATOM 22 SG CYS A 2 3.102 -1.562 3.287 1.00 0.00 S ATOM 0 H CYS A 2 4.707 0.994 6.288 1.00 0.00 H new ATOM 0 HA CYS A 2 4.368 0.920 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.594 -1.043 5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.929 -0.710 5.512 1.00 0.00 H new ATOM 26 N CYS A 3 1.737 1.339 3.238 1.00 0.00 N ATOM 27 CA CYS A 3 0.464 2.017 3.065 1.00 0.00 C ATOM 28 C CYS A 3 -0.588 1.121 3.716 1.00 0.00 C ATOM 29 O CYS A 3 -0.558 -0.084 3.454 1.00 0.00 O ATOM 30 CB CYS A 3 0.151 2.287 1.586 1.00 0.00 C ATOM 31 SG CYS A 3 1.507 2.187 0.391 1.00 0.00 S ATOM 0 H CYS A 3 1.962 0.672 2.500 1.00 0.00 H new ATOM 0 HA CYS A 3 0.482 3.001 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.619 1.581 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.283 3.284 1.514 1.00 0.00 H new ATOM 35 N PRO A 4 -1.469 1.670 4.571 1.00 0.00 N ATOM 36 CA PRO A 4 -2.432 0.898 5.342 1.00 0.00 C ATOM 37 C PRO A 4 -3.427 0.209 4.411 1.00 0.00 C ATOM 38 O PRO A 4 -3.654 0.688 3.305 1.00 0.00 O ATOM 39 CB PRO A 4 -3.149 1.907 6.244 1.00 0.00 C ATOM 40 CG PRO A 4 -3.013 3.225 5.485 1.00 0.00 C ATOM 41 CD PRO A 4 -1.646 3.093 4.816 1.00 0.00 C ATOM 0 HA PRO A 4 -1.947 0.116 5.926 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.194 1.638 6.396 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.688 1.962 7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.810 3.354 4.753 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.054 4.084 6.155 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.608 3.659 3.885 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.856 3.482 5.458 1.00 0.00 H new ATOM 46 N PHE A 5 -4.039 -0.888 4.865 1.00 0.00 N ATOM 47 CA PHE A 5 -4.984 -1.679 4.088 1.00 0.00 C ATOM 48 C PHE A 5 -6.021 -0.778 3.417 1.00 0.00 C ATOM 49 O PHE A 5 -6.195 -0.810 2.200 1.00 0.00 O ATOM 50 CB PHE A 5 -5.628 -2.721 5.013 1.00 0.00 C ATOM 51 CG PHE A 5 -6.409 -3.799 4.294 1.00 0.00 C ATOM 52 CD1 PHE A 5 -7.751 -3.590 3.926 1.00 0.00 C ATOM 53 CD2 PHE A 5 -5.787 -5.026 4.002 1.00 0.00 C ATOM 54 CE1 PHE A 5 -8.469 -4.608 3.275 1.00 0.00 C ATOM 55 CE2 PHE A 5 -6.506 -6.047 3.357 1.00 0.00 C ATOM 56 CZ PHE A 5 -7.848 -5.839 2.995 1.00 0.00 C ATOM 0 H PHE A 5 -3.885 -1.255 5.804 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.466 -2.202 3.284 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.846 -3.192 5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.294 -2.210 5.708 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.230 -2.647 4.144 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.754 -5.184 4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.498 -4.445 2.990 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.028 -6.991 3.140 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.402 -6.624 2.502 1.00 0.00 H new ATOM 65 N GLY A 6 -6.669 0.084 4.206 1.00 0.00 N ATOM 66 CA GLY A 6 -7.558 1.116 3.694 1.00 0.00 C ATOM 67 C GLY A 6 -6.753 2.290 3.130 1.00 0.00 C ATOM 68 O GLY A 6 -6.850 3.405 3.637 1.00 0.00 O ATOM 0 H GLY A 6 -6.587 0.081 5.223 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.197 0.699 2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.213 1.467 4.491 1.00 0.00 H new ATOM 72 N GLY A 7 -5.956 2.041 2.089 1.00 0.00 N ATOM 73 CA GLY A 7 -5.100 3.051 1.480 1.00 0.00 C ATOM 74 C GLY A 7 -4.231 2.467 0.366 1.00 0.00 C ATOM 75 O GLY A 7 -3.998 3.118 -0.651 1.00 0.00 O ATOM 0 H GLY A 7 -5.889 1.125 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.717 3.854 1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.461 3.494 2.244 1.00 0.00 H new ATOM 79 N CYS A 8 -3.738 1.244 0.563 1.00 0.00 N ATOM 80 CA CYS A 8 -2.952 0.504 -0.411 1.00 0.00 C ATOM 81 C CYS A 8 -3.680 0.419 -1.756 1.00 0.00 C ATOM 82 O CYS A 8 -4.888 0.192 -1.803 1.00 0.00 O ATOM 83 CB CYS A 8 -2.648 -0.894 0.139 1.00 0.00 C ATOM 84 SG CYS A 8 -2.212 -2.094 -1.137 1.00 0.00 S ATOM 0 H CYS A 8 -3.882 0.730 1.432 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.013 1.031 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.829 -0.823 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.518 -1.257 0.685 1.00 0.00 H new ATOM 88 N HIS A 9 -2.932 0.591 -2.849 1.00 0.00 N ATOM 89 CA HIS A 9 -3.398 0.358 -4.205 1.00 0.00 C ATOM 90 C HIS A 9 -2.185 -0.096 -5.013 1.00 0.00 C ATOM 91 O HIS A 9 -1.182 -0.510 -4.434 1.00 0.00 O ATOM 92 CB HIS A 9 -4.064 1.623 -4.776 1.00 0.00 C ATOM 93 CG HIS A 9 -5.270 1.325 -5.634 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.394 1.507 -6.996 1.00 0.00 N ATOM 95 CD2 HIS A 9 -6.467 0.843 -5.175 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.636 1.133 -7.342 1.00 0.00 C ATOM 97 NE2 HIS A 9 -7.330 0.719 -6.269 1.00 0.00 N ATOM 0 H HIS A 9 -1.962 0.904 -2.807 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.167 -0.413 -4.242 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.363 2.271 -3.952 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.333 2.175 -5.367 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.673 1.861 -7.625 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.703 0.601 -4.149 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.025 1.161 -8.349 1.00 0.00 H new ATOM 104 N GLU A 10 -2.259 0.015 -6.337 1.00 0.00 N ATOM 105 CA GLU A 10 -1.260 -0.490 -7.272 1.00 0.00 C ATOM 106 C GLU A 10 0.173 -0.043 -6.958 1.00 0.00 C ATOM 107 O GLU A 10 1.111 -0.826 -7.077 1.00 0.00 O ATOM 108 CB GLU A 10 -1.690 -0.095 -8.690 1.00 0.00 C ATOM 109 CG GLU A 10 -1.760 1.429 -8.886 1.00 0.00 C ATOM 110 CD GLU A 10 -2.930 1.820 -9.769 1.00 0.00 C ATOM 111 OE1 GLU A 10 -2.753 1.806 -11.003 1.00 0.00 O ATOM 112 OE2 GLU A 10 -3.989 2.104 -9.168 1.00 0.00 O ATOM 0 H GLU A 10 -3.042 0.474 -6.803 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.223 -1.575 -7.176 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.988 -0.518 -9.409 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.666 -0.530 -8.904 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.854 1.918 -7.917 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.831 1.783 -9.333 1.00 0.00 H new ATOM 117 N LEU A 11 0.350 1.216 -6.555 1.00 0.00 N ATOM 118 CA LEU A 11 1.649 1.800 -6.289 1.00 0.00 C ATOM 119 C LEU A 11 2.268 1.250 -5.001 1.00 0.00 C ATOM 120 O LEU A 11 3.466 1.410 -4.767 1.00 0.00 O ATOM 121 CB LEU A 11 1.457 3.317 -6.185 1.00 0.00 C ATOM 122 CG LEU A 11 1.259 3.969 -7.561 1.00 0.00 C ATOM 123 CD1 LEU A 11 0.569 5.328 -7.397 1.00 0.00 C ATOM 124 CD2 LEU A 11 2.597 4.168 -8.287 1.00 0.00 C ATOM 0 H LEU A 11 -0.424 1.863 -6.404 1.00 0.00 H new ATOM 0 HA LEU A 11 2.336 1.547 -7.096 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.593 3.530 -5.555 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.325 3.759 -5.696 1.00 0.00 H new ATOM 0 HG LEU A 11 0.638 3.302 -8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.431 5.786 -8.376 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.402 5.188 -6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.187 5.977 -6.776 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.419 4.632 -9.257 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.243 4.812 -7.690 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.081 3.202 -8.430 1.00 0.00 H new ATOM 135 N CYS A 12 1.456 0.655 -4.124 1.00 0.00 N ATOM 136 CA CYS A 12 1.902 0.331 -2.783 1.00 0.00 C ATOM 137 C CYS A 12 2.695 -0.974 -2.771 1.00 0.00 C ATOM 138 O CYS A 12 2.138 -2.045 -2.552 1.00 0.00 O ATOM 139 CB CYS A 12 0.733 0.256 -1.808 1.00 0.00 C ATOM 140 SG CYS A 12 1.398 0.187 -0.137 1.00 0.00 S ATOM 0 H CYS A 12 0.491 0.392 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 12 2.559 1.136 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.085 1.125 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.124 -0.625 -2.012 1.00 0.00 H new ATOM 144 N TYR A 13 4.003 -0.870 -3.004 1.00 0.00 N ATOM 145 CA TYR A 13 4.919 -1.995 -3.159 1.00 0.00 C ATOM 146 C TYR A 13 4.707 -3.084 -2.105 1.00 0.00 C ATOM 147 O TYR A 13 4.656 -4.269 -2.421 1.00 0.00 O ATOM 148 CB TYR A 13 6.358 -1.473 -3.083 1.00 0.00 C ATOM 149 CG TYR A 13 7.372 -2.369 -3.766 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.939 -3.456 -3.076 1.00 0.00 C ATOM 151 CD2 TYR A 13 7.712 -2.143 -5.114 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.848 -4.308 -3.727 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.625 -2.992 -5.761 1.00 0.00 C ATOM 154 CZ TYR A 13 9.189 -4.075 -5.071 1.00 0.00 C ATOM 155 OH TYR A 13 10.069 -4.897 -5.709 1.00 0.00 O ATOM 0 H TYR A 13 4.469 0.033 -3.093 1.00 0.00 H new ATOM 0 HA TYR A 13 4.721 -2.454 -4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.399 -0.482 -3.536 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.637 -1.357 -2.036 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.675 -3.636 -2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.270 -1.316 -5.651 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.284 -5.141 -3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.893 -2.811 -6.791 1.00 0.00 H new ATOM 0 HH TYR A 13 10.191 -4.592 -6.632 1.00 0.00 H new ATOM 164 N CYS A 14 4.650 -2.661 -0.843 1.00 0.00 N ATOM 165 CA CYS A 14 4.586 -3.563 0.307 1.00 0.00 C ATOM 166 C CYS A 14 3.148 -3.978 0.616 1.00 0.00 C ATOM 167 O CYS A 14 2.869 -5.162 0.769 1.00 0.00 O ATOM 168 CB CYS A 14 5.255 -2.901 1.515 1.00 0.00 C ATOM 169 SG CYS A 14 4.651 -1.255 1.934 1.00 0.00 S ATOM 0 H CYS A 14 4.647 -1.674 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 14 5.128 -4.478 0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.122 -3.549 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.326 -2.838 1.325 1.00 0.00 H new ATOM 173 N CYS A 15 2.268 -2.980 0.710 1.00 0.00 N ATOM 174 CA CYS A 15 0.833 -3.056 0.978 1.00 0.00 C ATOM 175 C CYS A 15 0.473 -3.751 2.297 1.00 0.00 C ATOM 176 O CYS A 15 0.560 -4.972 2.410 1.00 0.00 O ATOM 177 CB CYS A 15 0.147 -3.759 -0.191 1.00 0.00 C ATOM 178 SG CYS A 15 -1.654 -3.809 -0.101 1.00 0.00 S ATOM 0 H CYS A 15 2.569 -2.013 0.590 1.00 0.00 H new ATOM 0 HA CYS A 15 0.479 -2.031 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.436 -3.259 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.521 -4.781 -0.251 1.00 0.00 H new ATOM 182 N ASP A 16 0.026 -2.988 3.302 1.00 0.00 N ATOM 183 CA ASP A 16 -0.507 -3.572 4.531 1.00 0.00 C ATOM 184 C ASP A 16 -1.636 -4.557 4.214 1.00 0.00 C ATOM 185 O ASP A 16 -2.530 -4.248 3.425 1.00 0.00 O ATOM 186 CB ASP A 16 -1.016 -2.448 5.437 1.00 0.00 C ATOM 187 CG ASP A 16 -1.917 -2.949 6.556 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.696 -4.095 6.997 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.839 -2.181 6.911 1.00 0.00 O ATOM 0 H ASP A 16 0.024 -1.968 3.285 1.00 0.00 H new ATOM 0 HA ASP A 16 0.283 -4.122 5.042 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.164 -1.924 5.871 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.563 -1.723 4.835 1.00 0.00 H new TER 193 ASP A 16