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+ -177:sc= -0.471 (180deg=-0.5) USER MOD Single : A 9 HIS : no HE2:sc= 0.529 K(o=0.53,f=-4.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.991 4.149 6.139 1.00 0.00 N ATOM 2 CA VAL A 1 6.105 3.084 6.572 1.00 0.00 C ATOM 3 C VAL A 1 5.412 2.497 5.341 1.00 0.00 C ATOM 4 O VAL A 1 5.473 3.088 4.261 1.00 0.00 O ATOM 5 CB VAL A 1 5.096 3.605 7.613 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.818 4.044 8.893 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.248 4.770 7.079 1.00 0.00 C ATOM 0 H1 VAL A 1 7.508 4.525 6.959 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.668 3.776 5.444 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.432 4.910 5.704 1.00 0.00 H new ATOM 0 HA VAL A 1 6.675 2.295 7.062 1.00 0.00 H new ATOM 0 HB VAL A 1 4.423 2.777 7.834 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.088 4.409 9.616 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.355 3.196 9.317 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.524 4.840 8.658 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.554 5.099 7.852 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.901 5.598 6.801 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.687 4.441 6.204 1.00 0.00 H new ATOM 17 N CYS A 2 4.766 1.339 5.494 1.00 0.00 N ATOM 18 CA CYS A 2 3.949 0.762 4.435 1.00 0.00 C ATOM 19 C CYS A 2 2.626 1.521 4.340 1.00 0.00 C ATOM 20 O CYS A 2 2.292 2.278 5.251 1.00 0.00 O ATOM 21 CB CYS A 2 3.702 -0.722 4.712 1.00 0.00 C ATOM 22 SG CYS A 2 3.152 -1.603 3.249 1.00 0.00 S ATOM 0 H CYS A 2 4.796 0.783 6.348 1.00 0.00 H new ATOM 0 HA CYS A 2 4.474 0.849 3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.619 -1.178 5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.953 -0.823 5.498 1.00 0.00 H new ATOM 26 N CYS A 3 1.859 1.333 3.262 1.00 0.00 N ATOM 27 CA CYS A 3 0.605 2.043 3.084 1.00 0.00 C ATOM 28 C CYS A 3 -0.476 1.141 3.673 1.00 0.00 C ATOM 29 O CYS A 3 -0.458 -0.054 3.367 1.00 0.00 O ATOM 30 CB CYS A 3 0.334 2.373 1.607 1.00 0.00 C ATOM 31 SG CYS A 3 1.721 2.317 0.447 1.00 0.00 S ATOM 0 H CYS A 3 2.092 0.693 2.503 1.00 0.00 H new ATOM 0 HA CYS A 3 0.628 3.009 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.429 1.683 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.096 3.374 1.563 1.00 0.00 H new ATOM 35 N PRO A 4 -1.369 1.673 4.527 1.00 0.00 N ATOM 36 CA PRO A 4 -2.367 0.886 5.236 1.00 0.00 C ATOM 37 C PRO A 4 -3.321 0.231 4.242 1.00 0.00 C ATOM 38 O PRO A 4 -3.538 0.775 3.163 1.00 0.00 O ATOM 39 CB PRO A 4 -3.114 1.875 6.137 1.00 0.00 C ATOM 40 CG PRO A 4 -2.932 3.215 5.427 1.00 0.00 C ATOM 41 CD PRO A 4 -1.539 3.089 4.814 1.00 0.00 C ATOM 0 HA PRO A 4 -1.914 0.084 5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.167 1.612 6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.696 1.895 7.144 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.695 3.376 4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.993 4.052 6.122 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.454 3.687 3.906 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.773 3.445 5.503 1.00 0.00 H new ATOM 46 N PHE A 5 -3.915 -0.906 4.608 1.00 0.00 N ATOM 47 CA PHE A 5 -4.868 -1.634 3.788 1.00 0.00 C ATOM 48 C PHE A 5 -5.922 -0.690 3.209 1.00 0.00 C ATOM 49 O PHE A 5 -6.138 -0.651 1.999 1.00 0.00 O ATOM 50 CB PHE A 5 -5.486 -2.739 4.651 1.00 0.00 C ATOM 51 CG PHE A 5 -6.444 -3.641 3.908 1.00 0.00 C ATOM 52 CD1 PHE A 5 -5.939 -4.725 3.172 1.00 0.00 C ATOM 53 CD2 PHE A 5 -7.826 -3.389 3.932 1.00 0.00 C ATOM 54 CE1 PHE A 5 -6.818 -5.580 2.483 1.00 0.00 C ATOM 55 CE2 PHE A 5 -8.707 -4.240 3.239 1.00 0.00 C ATOM 56 CZ PHE A 5 -8.203 -5.339 2.520 1.00 0.00 C ATOM 0 H PHE A 5 -3.738 -1.353 5.508 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.369 -2.088 2.932 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.685 -3.346 5.072 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.012 -2.280 5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.874 -4.902 3.135 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.212 -2.543 4.482 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.430 -6.420 1.926 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.770 -4.049 3.259 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.880 -5.998 1.996 1.00 0.00 H new ATOM 65 N GLY A 6 -6.527 0.134 4.070 1.00 0.00 N ATOM 66 CA GLY A 6 -7.396 1.221 3.648 1.00 0.00 C ATOM 67 C GLY A 6 -6.571 2.391 3.107 1.00 0.00 C ATOM 68 O GLY A 6 -6.571 3.469 3.697 1.00 0.00 O ATOM 0 H GLY A 6 -6.423 0.060 5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.083 0.867 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.004 1.555 4.489 1.00 0.00 H new ATOM 72 N GLY A 7 -5.864 2.181 1.995 1.00 0.00 N ATOM 73 CA GLY A 7 -5.000 3.189 1.392 1.00 0.00 C ATOM 74 C GLY A 7 -4.130 2.609 0.278 1.00 0.00 C ATOM 75 O GLY A 7 -3.849 3.286 -0.710 1.00 0.00 O ATOM 0 H GLY A 7 -5.877 1.297 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.612 3.997 0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.361 3.625 2.160 1.00 0.00 H new ATOM 79 N CYS A 8 -3.684 1.363 0.446 1.00 0.00 N ATOM 80 CA CYS A 8 -2.875 0.638 -0.520 1.00 0.00 C ATOM 81 C CYS A 8 -3.540 0.613 -1.901 1.00 0.00 C ATOM 82 O CYS A 8 -4.757 0.479 -2.010 1.00 0.00 O ATOM 83 CB CYS A 8 -2.616 -0.781 -0.001 1.00 0.00 C ATOM 84 SG CYS A 8 -2.144 -1.950 -1.293 1.00 0.00 S ATOM 0 H CYS A 8 -3.885 0.819 1.285 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.921 1.153 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.827 -0.745 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.514 -1.146 0.497 1.00 0.00 H new ATOM 88 N HIS A 9 -2.724 0.740 -2.952 1.00 0.00 N ATOM 89 CA HIS A 9 -3.114 0.607 -4.343 1.00 0.00 C ATOM 90 C HIS A 9 -1.966 -0.133 -5.030 1.00 0.00 C ATOM 91 O HIS A 9 -1.052 -0.607 -4.355 1.00 0.00 O ATOM 92 CB HIS A 9 -3.370 2.001 -4.941 1.00 0.00 C ATOM 93 CG HIS A 9 -4.763 2.176 -5.488 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.100 2.213 -6.820 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.917 2.319 -4.765 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.431 2.367 -6.901 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.975 2.442 -5.672 1.00 0.00 N ATOM 0 H HIS A 9 -1.731 0.948 -2.842 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.041 0.049 -4.474 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.193 2.755 -4.174 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.650 2.183 -5.739 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.454 2.137 -7.606 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.996 2.334 -3.688 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.988 2.423 -7.824 1.00 0.00 H new ATOM 104 N GLU A 10 -1.968 -0.181 -6.359 1.00 0.00 N ATOM 105 CA GLU A 10 -0.939 -0.848 -7.154 1.00 0.00 C ATOM 106 C GLU A 10 0.427 -0.251 -6.841 1.00 0.00 C ATOM 107 O GLU A 10 1.443 -0.936 -6.776 1.00 0.00 O ATOM 108 CB GLU A 10 -1.219 -0.684 -8.658 1.00 0.00 C ATOM 109 CG GLU A 10 -2.710 -0.736 -9.018 1.00 0.00 C ATOM 110 CD GLU A 10 -3.385 0.628 -9.015 1.00 0.00 C ATOM 111 OE1 GLU A 10 -2.959 1.470 -8.194 1.00 0.00 O ATOM 112 OE2 GLU A 10 -4.361 0.804 -9.769 1.00 0.00 O ATOM 0 H GLU A 10 -2.698 0.251 -6.925 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.951 -1.908 -6.901 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.806 0.267 -8.994 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.695 -1.469 -9.204 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.822 -1.185 -10.005 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.223 -1.388 -8.311 1.00 0.00 H new ATOM 117 N LEU A 11 0.412 1.066 -6.652 1.00 0.00 N ATOM 118 CA LEU A 11 1.566 1.877 -6.335 1.00 0.00 C ATOM 119 C LEU A 11 2.238 1.416 -5.036 1.00 0.00 C ATOM 120 O LEU A 11 3.436 1.627 -4.850 1.00 0.00 O ATOM 121 CB LEU A 11 1.095 3.332 -6.211 1.00 0.00 C ATOM 122 CG LEU A 11 1.011 4.082 -7.552 1.00 0.00 C ATOM 123 CD1 LEU A 11 -0.044 3.497 -8.498 1.00 0.00 C ATOM 124 CD2 LEU A 11 0.680 5.554 -7.280 1.00 0.00 C ATOM 0 H LEU A 11 -0.446 1.613 -6.720 1.00 0.00 H new ATOM 0 HA LEU A 11 2.310 1.780 -7.126 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.113 3.346 -5.737 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.776 3.868 -5.549 1.00 0.00 H new ATOM 0 HG LEU A 11 1.978 3.978 -8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.056 4.068 -9.427 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.198 2.457 -8.715 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.025 3.550 -8.026 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.618 6.094 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.276 5.622 -6.760 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.462 5.994 -6.661 1.00 0.00 H new ATOM 135 N CYS A 12 1.476 0.830 -4.106 1.00 0.00 N ATOM 136 CA CYS A 12 2.002 0.503 -2.794 1.00 0.00 C ATOM 137 C CYS A 12 2.782 -0.809 -2.835 1.00 0.00 C ATOM 138 O CYS A 12 2.205 -1.882 -2.700 1.00 0.00 O ATOM 139 CB CYS A 12 0.892 0.420 -1.754 1.00 0.00 C ATOM 140 SG CYS A 12 1.650 0.326 -0.125 1.00 0.00 S ATOM 0 H CYS A 12 0.498 0.577 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 12 2.679 1.306 -2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.243 1.293 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.268 -0.456 -1.934 1.00 0.00 H new ATOM 144 N TYR A 13 4.102 -0.716 -3.009 1.00 0.00 N ATOM 145 CA TYR A 13 4.996 -1.855 -3.179 1.00 0.00 C ATOM 146 C TYR A 13 4.736 -2.971 -2.165 1.00 0.00 C ATOM 147 O TYR A 13 4.621 -4.140 -2.522 1.00 0.00 O ATOM 148 CB TYR A 13 6.444 -1.369 -3.045 1.00 0.00 C ATOM 149 CG TYR A 13 7.464 -2.328 -3.626 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.825 -2.230 -4.982 1.00 0.00 C ATOM 151 CD2 TYR A 13 8.004 -3.358 -2.830 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.732 -3.150 -5.537 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.906 -4.280 -3.388 1.00 0.00 C ATOM 154 CZ TYR A 13 9.269 -4.176 -4.743 1.00 0.00 C ATOM 155 OH TYR A 13 10.140 -5.068 -5.292 1.00 0.00 O ATOM 0 H TYR A 13 4.588 0.180 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 13 4.812 -2.276 -4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.542 -0.404 -3.542 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.668 -1.209 -1.990 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.405 -1.448 -5.597 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.724 -3.439 -1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.016 -3.067 -6.576 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.320 -5.068 -2.777 1.00 0.00 H new ATOM 0 HH TYR A 13 10.420 -5.714 -4.610 1.00 0.00 H new ATOM 164 N CYS A 14 4.717 -2.593 -0.887 1.00 0.00 N ATOM 165 CA CYS A 14 4.630 -3.534 0.229 1.00 0.00 C ATOM 166 C CYS A 14 3.181 -3.928 0.513 1.00 0.00 C ATOM 167 O CYS A 14 2.877 -5.108 0.637 1.00 0.00 O ATOM 168 CB CYS A 14 5.301 -2.929 1.464 1.00 0.00 C ATOM 169 SG CYS A 14 4.731 -1.284 1.935 1.00 0.00 S ATOM 0 H CYS A 14 4.762 -1.617 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 14 5.157 -4.449 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.145 -3.603 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.375 -2.884 1.286 1.00 0.00 H new ATOM 173 N CYS A 15 2.321 -2.913 0.613 1.00 0.00 N ATOM 174 CA CYS A 15 0.880 -2.965 0.852 1.00 0.00 C ATOM 175 C CYS A 15 0.487 -3.699 2.140 1.00 0.00 C ATOM 176 O CYS A 15 0.516 -4.926 2.198 1.00 0.00 O ATOM 177 CB CYS A 15 0.204 -3.624 -0.351 1.00 0.00 C ATOM 178 SG CYS A 15 -1.597 -3.682 -0.282 1.00 0.00 S ATOM 0 H CYS A 15 2.645 -1.950 0.521 1.00 0.00 H new ATOM 0 HA CYS A 15 0.542 -1.937 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.500 -3.088 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.581 -4.642 -0.447 1.00 0.00 H new ATOM 182 N ASP A 16 0.080 -2.960 3.179 1.00 0.00 N ATOM 183 CA ASP A 16 -0.462 -3.579 4.388 1.00 0.00 C ATOM 184 C ASP A 16 -1.639 -4.496 4.044 1.00 0.00 C ATOM 185 O ASP A 16 -2.513 -4.118 3.262 1.00 0.00 O ATOM 186 CB ASP A 16 -0.904 -2.483 5.361 1.00 0.00 C ATOM 187 CG ASP A 16 -1.867 -2.998 6.419 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.643 -4.133 6.884 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.840 -2.260 6.693 1.00 0.00 O ATOM 0 H ASP A 16 0.116 -1.941 3.205 1.00 0.00 H new ATOM 0 HA ASP A 16 0.312 -4.188 4.856 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.026 -2.059 5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.380 -1.676 4.803 1.00 0.00 H new