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+ -112:sc= -0.36 (180deg=-0.529) USER MOD Single : A 9 HIS : no HE2:sc= 0.811 K(o=0.81,f=-3.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.156 4.024 5.949 1.00 0.00 N ATOM 2 CA VAL A 1 6.132 3.115 6.430 1.00 0.00 C ATOM 3 C VAL A 1 5.446 2.475 5.221 1.00 0.00 C ATOM 4 O VAL A 1 5.614 2.951 4.098 1.00 0.00 O ATOM 5 CB VAL A 1 5.132 3.853 7.339 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.832 4.377 8.600 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.431 5.014 6.619 1.00 0.00 C ATOM 0 H1 VAL A 1 8.095 3.650 6.194 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.079 4.118 4.916 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.028 4.956 6.392 1.00 0.00 H new ATOM 0 HA VAL A 1 6.580 2.329 7.037 1.00 0.00 H new ATOM 0 HB VAL A 1 4.369 3.126 7.618 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.108 4.895 9.229 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.260 3.541 9.153 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.626 5.068 8.315 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.737 5.501 7.304 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.175 5.736 6.283 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.883 4.631 5.758 1.00 0.00 H new ATOM 17 N CYS A 2 4.686 1.401 5.447 1.00 0.00 N ATOM 18 CA CYS A 2 3.865 0.792 4.407 1.00 0.00 C ATOM 19 C CYS A 2 2.532 1.534 4.311 1.00 0.00 C ATOM 20 O CYS A 2 2.215 2.327 5.197 1.00 0.00 O ATOM 21 CB CYS A 2 3.646 -0.690 4.715 1.00 0.00 C ATOM 22 SG CYS A 2 3.109 -1.609 3.270 1.00 0.00 S ATOM 0 H CYS A 2 4.625 0.934 6.352 1.00 0.00 H new ATOM 0 HA CYS A 2 4.375 0.866 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.572 -1.121 5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.901 -0.789 5.504 1.00 0.00 H new ATOM 26 N CYS A 3 1.743 1.296 3.258 1.00 0.00 N ATOM 27 CA CYS A 3 0.485 1.999 3.069 1.00 0.00 C ATOM 28 C CYS A 3 -0.599 1.107 3.670 1.00 0.00 C ATOM 29 O CYS A 3 -0.582 -0.092 3.384 1.00 0.00 O ATOM 30 CB CYS A 3 0.215 2.308 1.588 1.00 0.00 C ATOM 31 SG CYS A 3 1.602 2.222 0.429 1.00 0.00 S ATOM 0 H CYS A 3 1.960 0.619 2.526 1.00 0.00 H new ATOM 0 HA CYS A 3 0.507 2.971 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.554 1.618 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.206 3.312 1.529 1.00 0.00 H new ATOM 35 N PRO A 4 -1.495 1.656 4.511 1.00 0.00 N ATOM 36 CA PRO A 4 -2.488 0.885 5.243 1.00 0.00 C ATOM 37 C PRO A 4 -3.463 0.219 4.279 1.00 0.00 C ATOM 38 O PRO A 4 -3.679 0.729 3.184 1.00 0.00 O ATOM 39 CB PRO A 4 -3.224 1.892 6.132 1.00 0.00 C ATOM 40 CG PRO A 4 -3.046 3.219 5.397 1.00 0.00 C ATOM 41 CD PRO A 4 -1.658 3.077 4.773 1.00 0.00 C ATOM 0 HA PRO A 4 -2.025 0.092 5.830 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.277 1.634 6.243 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.797 1.929 7.134 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.816 3.369 4.640 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.098 4.069 6.078 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.579 3.657 3.854 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.885 3.443 5.448 1.00 0.00 H new ATOM 46 N PHE A 5 -4.081 -0.888 4.694 1.00 0.00 N ATOM 47 CA PHE A 5 -5.051 -1.636 3.914 1.00 0.00 C ATOM 48 C PHE A 5 -6.088 -0.701 3.292 1.00 0.00 C ATOM 49 O PHE A 5 -6.310 -0.722 2.082 1.00 0.00 O ATOM 50 CB PHE A 5 -5.689 -2.682 4.833 1.00 0.00 C ATOM 51 CG PHE A 5 -6.682 -3.582 4.136 1.00 0.00 C ATOM 52 CD1 PHE A 5 -6.208 -4.630 3.330 1.00 0.00 C ATOM 53 CD2 PHE A 5 -8.064 -3.354 4.258 1.00 0.00 C ATOM 54 CE1 PHE A 5 -7.118 -5.475 2.670 1.00 0.00 C ATOM 55 CE2 PHE A 5 -8.974 -4.196 3.595 1.00 0.00 C ATOM 56 CZ PHE A 5 -8.501 -5.262 2.807 1.00 0.00 C ATOM 0 H PHE A 5 -3.910 -1.296 5.613 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.564 -2.142 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.902 -3.296 5.271 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.190 -2.172 5.656 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.145 -4.787 3.217 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.426 -2.534 4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.755 -6.287 2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.036 -4.025 3.690 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.200 -5.916 2.308 1.00 0.00 H new ATOM 65 N GLY A 6 -6.673 0.179 4.109 1.00 0.00 N ATOM 66 CA GLY A 6 -7.529 1.256 3.636 1.00 0.00 C ATOM 67 C GLY A 6 -6.691 2.386 3.033 1.00 0.00 C ATOM 68 O GLY A 6 -6.686 3.499 3.554 1.00 0.00 O ATOM 0 H GLY A 6 -6.562 0.159 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.224 0.873 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.128 1.641 4.461 1.00 0.00 H new ATOM 72 N GLY A 7 -5.976 2.101 1.942 1.00 0.00 N ATOM 73 CA GLY A 7 -5.091 3.057 1.290 1.00 0.00 C ATOM 74 C GLY A 7 -4.266 2.401 0.183 1.00 0.00 C ATOM 75 O GLY A 7 -4.058 2.994 -0.871 1.00 0.00 O ATOM 0 H GLY A 7 -5.999 1.189 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.681 3.871 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.422 3.497 2.030 1.00 0.00 H new ATOM 79 N CYS A 8 -3.785 1.179 0.427 1.00 0.00 N ATOM 80 CA CYS A 8 -2.977 0.415 -0.509 1.00 0.00 C ATOM 81 C CYS A 8 -3.667 0.311 -1.870 1.00 0.00 C ATOM 82 O CYS A 8 -4.825 -0.093 -1.958 1.00 0.00 O ATOM 83 CB CYS A 8 -2.684 -0.977 0.059 1.00 0.00 C ATOM 84 SG CYS A 8 -2.169 -2.146 -1.218 1.00 0.00 S ATOM 0 H CYS A 8 -3.955 0.687 1.304 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.032 0.938 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.902 -0.901 0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.575 -1.358 0.559 1.00 0.00 H new ATOM 88 N HIS A 9 -2.954 0.695 -2.931 1.00 0.00 N ATOM 89 CA HIS A 9 -3.339 0.542 -4.320 1.00 0.00 C ATOM 90 C HIS A 9 -2.136 -0.091 -5.026 1.00 0.00 C ATOM 91 O HIS A 9 -1.162 -0.445 -4.364 1.00 0.00 O ATOM 92 CB HIS A 9 -3.676 1.925 -4.900 1.00 0.00 C ATOM 93 CG HIS A 9 -4.885 2.603 -4.297 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.783 2.056 -3.407 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.295 3.885 -4.552 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.701 2.995 -3.124 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.453 4.125 -3.807 1.00 0.00 N ATOM 0 H HIS A 9 -2.044 1.145 -2.830 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.221 -0.086 -4.447 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.812 2.576 -4.768 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.836 1.821 -5.973 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -5.756 1.108 -3.031 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.809 4.587 -5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.526 2.860 -2.440 1.00 0.00 H new ATOM 104 N GLU A 10 -2.174 -0.193 -6.357 1.00 0.00 N ATOM 105 CA GLU A 10 -1.115 -0.782 -7.172 1.00 0.00 C ATOM 106 C GLU A 10 0.276 -0.239 -6.818 1.00 0.00 C ATOM 107 O GLU A 10 1.247 -0.988 -6.745 1.00 0.00 O ATOM 108 CB GLU A 10 -1.460 -0.530 -8.648 1.00 0.00 C ATOM 109 CG GLU A 10 -0.494 -1.209 -9.625 1.00 0.00 C ATOM 110 CD GLU A 10 -0.870 -0.881 -11.062 1.00 0.00 C ATOM 111 OE1 GLU A 10 -0.823 0.324 -11.390 1.00 0.00 O ATOM 112 OE2 GLU A 10 -1.217 -1.832 -11.793 1.00 0.00 O ATOM 0 H GLU A 10 -2.964 0.141 -6.909 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.065 -1.852 -6.972 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.472 -0.886 -8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.459 0.544 -8.835 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.526 -0.879 -9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.515 -2.288 -9.475 1.00 0.00 H new ATOM 117 N LEU A 11 0.376 1.071 -6.584 1.00 0.00 N ATOM 118 CA LEU A 11 1.634 1.746 -6.326 1.00 0.00 C ATOM 119 C LEU A 11 2.269 1.285 -5.009 1.00 0.00 C ATOM 120 O LEU A 11 3.464 1.483 -4.791 1.00 0.00 O ATOM 121 CB LEU A 11 1.362 3.257 -6.294 1.00 0.00 C ATOM 122 CG LEU A 11 1.326 3.919 -7.683 1.00 0.00 C ATOM 123 CD1 LEU A 11 0.198 3.388 -8.574 1.00 0.00 C ATOM 124 CD2 LEU A 11 1.158 5.433 -7.506 1.00 0.00 C ATOM 0 H LEU A 11 -0.431 1.695 -6.570 1.00 0.00 H new ATOM 0 HA LEU A 11 2.343 1.501 -7.116 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.409 3.433 -5.795 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.131 3.741 -5.693 1.00 0.00 H new ATOM 0 HG LEU A 11 2.265 3.678 -8.181 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.227 3.895 -9.539 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.326 2.316 -8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.763 3.575 -8.095 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.131 5.913 -8.484 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.227 5.636 -6.976 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.996 5.827 -6.931 1.00 0.00 H new ATOM 135 N CYS A 12 1.478 0.715 -4.097 1.00 0.00 N ATOM 136 CA CYS A 12 1.954 0.397 -2.763 1.00 0.00 C ATOM 137 C CYS A 12 2.751 -0.905 -2.769 1.00 0.00 C ATOM 138 O CYS A 12 2.195 -1.980 -2.571 1.00 0.00 O ATOM 139 CB CYS A 12 0.806 0.307 -1.767 1.00 0.00 C ATOM 140 SG CYS A 12 1.506 0.226 -0.112 1.00 0.00 S ATOM 0 H CYS A 12 0.503 0.466 -4.266 1.00 0.00 H new ATOM 0 HA CYS A 12 2.610 1.209 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.152 1.174 -1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.198 -0.575 -1.966 1.00 0.00 H new ATOM 144 N TYR A 13 4.061 -0.797 -2.991 1.00 0.00 N ATOM 145 CA TYR A 13 4.978 -1.919 -3.163 1.00 0.00 C ATOM 146 C TYR A 13 4.764 -3.030 -2.131 1.00 0.00 C ATOM 147 O TYR A 13 4.724 -4.210 -2.470 1.00 0.00 O ATOM 148 CB TYR A 13 6.416 -1.396 -3.074 1.00 0.00 C ATOM 149 CG TYR A 13 7.429 -2.257 -3.801 1.00 0.00 C ATOM 150 CD1 TYR A 13 8.023 -3.356 -3.154 1.00 0.00 C ATOM 151 CD2 TYR A 13 7.747 -1.981 -5.145 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.945 -4.164 -3.843 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.669 -2.790 -5.833 1.00 0.00 C ATOM 154 CZ TYR A 13 9.266 -3.882 -5.181 1.00 0.00 C ATOM 155 OH TYR A 13 10.162 -4.669 -5.841 1.00 0.00 O ATOM 0 H TYR A 13 4.527 0.108 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 13 4.783 -2.361 -4.140 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.451 -0.387 -3.484 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.702 -1.324 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.771 -3.579 -2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.282 -1.146 -5.648 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.407 -5.002 -3.343 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.918 -2.572 -6.861 1.00 0.00 H new ATOM 0 HH TYR A 13 10.273 -4.341 -6.758 1.00 0.00 H new ATOM 164 N CYS A 14 4.691 -2.633 -0.860 1.00 0.00 N ATOM 165 CA CYS A 14 4.624 -3.556 0.273 1.00 0.00 C ATOM 166 C CYS A 14 3.184 -3.978 0.571 1.00 0.00 C ATOM 167 O CYS A 14 2.907 -5.163 0.713 1.00 0.00 O ATOM 168 CB CYS A 14 5.284 -2.914 1.496 1.00 0.00 C ATOM 169 SG CYS A 14 4.673 -1.278 1.941 1.00 0.00 S ATOM 0 H CYS A 14 4.677 -1.651 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 14 5.169 -4.464 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.148 -3.578 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.356 -2.845 1.313 1.00 0.00 H new ATOM 173 N CYS A 15 2.301 -2.984 0.667 1.00 0.00 N ATOM 174 CA CYS A 15 0.862 -3.062 0.910 1.00 0.00 C ATOM 175 C CYS A 15 0.473 -3.760 2.220 1.00 0.00 C ATOM 176 O CYS A 15 0.566 -4.979 2.336 1.00 0.00 O ATOM 177 CB CYS A 15 0.202 -3.776 -0.269 1.00 0.00 C ATOM 178 SG CYS A 15 -1.598 -3.862 -0.196 1.00 0.00 S ATOM 0 H CYS A 15 2.604 -2.015 0.567 1.00 0.00 H new ATOM 0 HA CYS A 15 0.508 -2.036 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.490 -3.268 -1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.597 -4.790 -0.328 1.00 0.00 H new ATOM 182 N ASP A 16 -0.014 -3.002 3.211 1.00 0.00 N ATOM 183 CA ASP A 16 -0.587 -3.598 4.416 1.00 0.00 C ATOM 184 C ASP A 16 -1.726 -4.555 4.055 1.00 0.00 C ATOM 185 O ASP A 16 -2.626 -4.196 3.291 1.00 0.00 O ATOM 186 CB ASP A 16 -1.095 -2.484 5.333 1.00 0.00 C ATOM 187 CG ASP A 16 -2.027 -2.995 6.422 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.812 -4.142 6.862 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.965 -2.236 6.753 1.00 0.00 O ATOM 0 H ASP A 16 -0.021 -1.982 3.199 1.00 0.00 H new ATOM 0 HA ASP A 16 0.181 -4.172 4.934 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.244 -1.984 5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.618 -1.737 4.735 1.00 0.00 H new