USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 54:sc= 0.25 USER MOD Single : A 7 CYS SG : rot -26:sc= 0.309 USER MOD Single : A 8 ASN : amide:sc= 0.0734 K(o=0.073,f=-2.7!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.816 5.904 -2.944 1.00 0.00 N ATOM 2 CA CYS A 1 -4.176 6.501 -2.746 1.00 0.00 C ATOM 3 C CYS A 1 -5.459 5.642 -3.041 1.00 0.00 C ATOM 4 O CYS A 1 -6.568 6.172 -2.918 1.00 0.00 O ATOM 5 CB CYS A 1 -4.203 7.852 -3.498 1.00 0.00 C ATOM 6 SG CYS A 1 -5.361 8.916 -2.619 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.089 6.608 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.275 6.597 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.210 8.300 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.516 7.712 -4.533 1.00 0.00 H new ATOM 11 N LEU A 2 -5.374 4.350 -3.407 1.00 0.00 N ATOM 12 CA LEU A 2 -6.578 3.518 -3.718 1.00 0.00 C ATOM 13 C LEU A 2 -7.268 2.861 -2.468 1.00 0.00 C ATOM 14 O LEU A 2 -6.698 2.783 -1.377 1.00 0.00 O ATOM 15 CB LEU A 2 -6.212 2.567 -4.906 1.00 0.00 C ATOM 16 CG LEU A 2 -5.900 1.069 -4.651 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.675 0.367 -5.991 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.678 0.841 -3.758 1.00 0.00 C ATOM 0 H LEU A 2 -4.490 3.849 -3.498 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.395 4.158 -4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.038 2.607 -5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.343 2.996 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.760 0.656 -4.123 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.455 -0.686 -5.817 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.573 0.454 -6.603 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.836 0.832 -6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.520 -0.229 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.798 1.281 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.844 1.308 -2.787 1.00 0.00 H new ATOM 30 N GLY A 3 -8.499 2.349 -2.639 1.00 0.00 N ATOM 31 CA GLY A 3 -9.239 1.641 -1.542 1.00 0.00 C ATOM 32 C GLY A 3 -9.446 0.117 -1.706 1.00 0.00 C ATOM 33 O GLY A 3 -10.561 -0.373 -1.532 1.00 0.00 O ATOM 0 H GLY A 3 -9.014 2.404 -3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.705 1.812 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.219 2.107 -1.439 1.00 0.00 H new ATOM 37 N ILE A 4 -8.377 -0.619 -2.032 1.00 0.00 N ATOM 38 CA ILE A 4 -8.408 -2.102 -2.238 1.00 0.00 C ATOM 39 C ILE A 4 -7.225 -2.785 -1.459 1.00 0.00 C ATOM 40 O ILE A 4 -7.468 -3.711 -0.683 1.00 0.00 O ATOM 41 CB ILE A 4 -8.462 -2.498 -3.767 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.659 -1.905 -4.577 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.500 -4.034 -3.958 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.333 -0.579 -5.282 1.00 0.00 C ATOM 0 H ILE A 4 -7.450 -0.214 -2.165 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.337 -2.486 -1.817 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.545 -2.060 -4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.978 -2.634 -5.322 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.501 -1.750 -3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.537 -4.268 -5.022 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.606 -4.477 -3.520 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.384 -4.440 -3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.212 -0.229 -5.824 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.043 0.166 -4.541 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.512 -0.732 -5.983 1.00 0.00 H new ATOM 56 N GLY A 5 -5.956 -2.383 -1.692 1.00 0.00 N ATOM 57 CA GLY A 5 -4.779 -3.024 -1.030 1.00 0.00 C ATOM 58 C GLY A 5 -4.581 -2.818 0.493 1.00 0.00 C ATOM 59 O GLY A 5 -5.299 -2.062 1.146 1.00 0.00 O ATOM 0 H GLY A 5 -5.713 -1.623 -2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.840 -4.097 -1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.881 -2.665 -1.532 1.00 0.00 H new ATOM 63 N SER A 6 -3.593 -3.519 1.062 1.00 0.00 N ATOM 64 CA SER A 6 -3.358 -3.531 2.541 1.00 0.00 C ATOM 65 C SER A 6 -2.025 -2.851 3.020 1.00 0.00 C ATOM 66 O SER A 6 -1.207 -3.491 3.690 1.00 0.00 O ATOM 67 CB SER A 6 -3.500 -5.013 2.986 1.00 0.00 C ATOM 68 OG SER A 6 -2.383 -5.804 2.570 1.00 0.00 O ATOM 0 H SER A 6 -2.934 -4.091 0.534 1.00 0.00 H new ATOM 0 HA SER A 6 -4.098 -2.898 3.030 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.593 -5.059 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.416 -5.431 2.569 1.00 0.00 H new ATOM 0 HG SER A 6 -1.553 -5.387 2.882 1.00 0.00 H new ATOM 74 N CYS A 7 -1.812 -1.556 2.707 1.00 0.00 N ATOM 75 CA CYS A 7 -0.629 -0.767 3.184 1.00 0.00 C ATOM 76 C CYS A 7 -0.854 0.774 2.956 1.00 0.00 C ATOM 77 O CYS A 7 -1.912 1.290 3.318 1.00 0.00 O ATOM 78 CB CYS A 7 0.714 -1.372 2.673 1.00 0.00 C ATOM 79 SG CYS A 7 0.753 -1.559 0.881 1.00 0.00 S ATOM 0 H CYS A 7 -2.447 -1.017 2.118 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.533 -0.856 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.539 -0.732 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.871 -2.345 3.140 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.460 -1.688 0.432 1.00 0.00 H new ATOM 84 N ASN A 8 0.108 1.536 2.394 1.00 0.00 N ATOM 85 CA ASN A 8 -0.035 3.000 2.145 1.00 0.00 C ATOM 86 C ASN A 8 0.674 3.423 0.814 1.00 0.00 C ATOM 87 O ASN A 8 1.786 2.978 0.503 1.00 0.00 O ATOM 88 CB ASN A 8 0.457 3.777 3.400 1.00 0.00 C ATOM 89 CG ASN A 8 0.307 5.300 3.358 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.280 6.040 3.381 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.884 5.835 3.258 1.00 0.00 N ATOM 0 H ASN A 8 1.009 1.161 2.097 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.084 3.257 1.995 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.086 3.404 4.268 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.510 3.541 3.557 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.985 6.848 3.201 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.711 5.238 3.237 1.00 0.00 H new ATOM 98 N ASP A 9 -0.001 4.317 0.074 1.00 0.00 N ATOM 99 CA ASP A 9 0.516 4.924 -1.183 1.00 0.00 C ATOM 100 C ASP A 9 1.294 6.246 -0.914 1.00 0.00 C ATOM 101 O ASP A 9 2.498 6.287 -1.181 1.00 0.00 O ATOM 102 CB ASP A 9 -0.594 5.038 -2.280 1.00 0.00 C ATOM 103 CG ASP A 9 -1.935 5.747 -1.940 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.174 6.112 -0.787 1.00 0.00 O ATOM 0 H ASP A 9 -0.932 4.648 0.326 1.00 0.00 H new ATOM 0 HA ASP A 9 1.255 4.242 -1.603 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.158 5.556 -3.134 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.833 4.027 -2.609 1.00 0.00 H new ATOM 109 N PHE A 10 0.624 7.315 -0.428 1.00 0.00 N ATOM 110 CA PHE A 10 1.254 8.656 -0.237 1.00 0.00 C ATOM 111 C PHE A 10 0.775 9.324 1.098 1.00 0.00 C ATOM 112 O PHE A 10 -0.063 10.228 1.085 1.00 0.00 O ATOM 113 CB PHE A 10 0.980 9.565 -1.478 1.00 0.00 C ATOM 114 CG PHE A 10 1.559 9.110 -2.830 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.903 9.337 -3.140 1.00 0.00 C ATOM 116 CD2 PHE A 10 0.746 8.441 -3.752 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.429 8.897 -4.353 1.00 0.00 C ATOM 118 CE2 PHE A 10 1.273 7.998 -4.962 1.00 0.00 C ATOM 119 CZ PHE A 10 2.613 8.227 -5.263 1.00 0.00 C ATOM 0 H PHE A 10 -0.359 7.282 -0.157 1.00 0.00 H new ATOM 0 HA PHE A 10 2.333 8.524 -0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.100 9.665 -1.590 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.372 10.559 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.537 9.856 -2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.295 8.268 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.468 9.075 -4.588 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.643 7.477 -5.667 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.021 7.885 -6.203 1.00 0.00 H new ATOM 129 N ALA A 11 1.330 8.878 2.245 1.00 0.00 N ATOM 130 CA ALA A 11 1.097 9.455 3.610 1.00 0.00 C ATOM 131 C ALA A 11 -0.306 10.079 3.956 1.00 0.00 C ATOM 132 O ALA A 11 -0.502 11.295 3.879 1.00 0.00 O ATOM 133 CB ALA A 11 2.281 10.410 3.875 1.00 0.00 C ATOM 0 H ALA A 11 1.972 8.085 2.260 1.00 0.00 H new ATOM 0 HA ALA A 11 1.056 8.614 4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.169 10.864 4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.215 9.850 3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.296 11.191 3.115 1.00 0.00 H new ATOM 139 N GLY A 12 -1.297 9.236 4.295 1.00 0.00 N ATOM 140 CA GLY A 12 -2.706 9.704 4.497 1.00 0.00 C ATOM 141 C GLY A 12 -3.711 9.548 3.324 1.00 0.00 C ATOM 142 O GLY A 12 -4.905 9.417 3.589 1.00 0.00 O ATOM 0 H GLY A 12 -1.165 8.235 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.113 9.171 5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.670 10.760 4.765 1.00 0.00 H new ATOM 146 N CYS A 13 -3.265 9.565 2.054 1.00 0.00 N ATOM 147 CA CYS A 13 -4.170 9.439 0.862 1.00 0.00 C ATOM 148 C CYS A 13 -5.033 8.122 0.744 1.00 0.00 C ATOM 149 O CYS A 13 -6.204 8.176 0.367 1.00 0.00 O ATOM 150 CB CYS A 13 -3.312 9.707 -0.406 1.00 0.00 C ATOM 151 SG CYS A 13 -4.311 10.374 -1.753 1.00 0.00 S ATOM 0 H CYS A 13 -2.279 9.665 1.811 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.955 10.185 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.512 10.407 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.838 8.780 -0.728 1.00 0.00 H new ATOM 156 N GLY A 14 -4.448 6.955 1.054 1.00 0.00 N ATOM 157 CA GLY A 14 -5.145 5.640 1.024 1.00 0.00 C ATOM 158 C GLY A 14 -4.153 4.465 1.096 1.00 0.00 C ATOM 159 O GLY A 14 -3.226 4.462 1.912 1.00 0.00 O ATOM 0 H GLY A 14 -3.470 6.886 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.842 5.579 1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.735 5.562 0.111 1.00 0.00 H new ATOM 163 N TYR A 15 -4.375 3.452 0.261 1.00 0.00 N ATOM 164 CA TYR A 15 -3.608 2.176 0.297 1.00 0.00 C ATOM 165 C TYR A 15 -2.757 1.930 -0.993 1.00 0.00 C ATOM 166 O TYR A 15 -2.820 2.677 -1.971 1.00 0.00 O ATOM 167 CB TYR A 15 -4.626 1.023 0.554 1.00 0.00 C ATOM 168 CG TYR A 15 -5.644 1.132 1.711 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.293 1.644 2.964 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.960 0.722 1.484 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.242 1.722 3.982 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.907 0.793 2.504 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.544 1.290 3.753 1.00 0.00 C ATOM 174 OH TYR A 15 -8.471 1.368 4.756 1.00 0.00 O ATOM 0 H TYR A 15 -5.090 3.478 -0.466 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.874 2.223 1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.195 0.882 -0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.049 0.112 0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.283 1.980 3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.245 0.348 0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.966 2.118 4.948 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.920 0.463 2.326 1.00 0.00 H new ATOM 0 HH TYR A 15 -9.331 1.027 4.433 1.00 0.00 H new ATOM 184 N ALA A 16 -1.976 0.837 -1.025 1.00 0.00 N ATOM 185 CA ALA A 16 -1.198 0.434 -2.227 1.00 0.00 C ATOM 186 C ALA A 16 -1.225 -1.113 -2.443 1.00 0.00 C ATOM 187 O ALA A 16 -1.202 -1.904 -1.496 1.00 0.00 O ATOM 188 CB ALA A 16 0.238 0.977 -2.085 1.00 0.00 C ATOM 0 H ALA A 16 -1.861 0.208 -0.230 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.655 0.863 -3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.823 0.690 -2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.210 2.064 -2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.697 0.561 -1.188 1.00 0.00 H new ATOM 194 N VAL A 17 -1.242 -1.542 -3.716 1.00 0.00 N ATOM 195 CA VAL A 17 -1.148 -2.996 -4.086 1.00 0.00 C ATOM 196 C VAL A 17 0.305 -3.581 -3.922 1.00 0.00 C ATOM 197 O VAL A 17 0.452 -4.692 -3.406 1.00 0.00 O ATOM 198 CB VAL A 17 -1.789 -3.245 -5.500 1.00 0.00 C ATOM 199 CG1 VAL A 17 -1.745 -4.723 -5.958 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.274 -2.816 -5.606 1.00 0.00 C ATOM 0 H VAL A 17 -1.319 -0.916 -4.518 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.738 -3.567 -3.369 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.164 -2.623 -6.140 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.206 -4.813 -6.942 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.709 -5.057 -6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.289 -5.341 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.641 -3.021 -6.612 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.867 -3.376 -4.882 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.360 -1.749 -5.398 1.00 0.00 H new ATOM 210 N VAL A 18 1.370 -2.858 -4.325 1.00 0.00 N ATOM 211 CA VAL A 18 2.782 -3.306 -4.117 1.00 0.00 C ATOM 212 C VAL A 18 3.257 -2.781 -2.716 1.00 0.00 C ATOM 213 O VAL A 18 3.703 -1.638 -2.571 1.00 0.00 O ATOM 214 CB VAL A 18 3.708 -2.877 -5.311 1.00 0.00 C ATOM 215 CG1 VAL A 18 5.166 -3.369 -5.142 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.242 -3.386 -6.697 1.00 0.00 C ATOM 0 H VAL A 18 1.289 -1.958 -4.798 1.00 0.00 H new ATOM 0 HA VAL A 18 2.844 -4.394 -4.109 1.00 0.00 H new ATOM 0 HB VAL A 18 3.647 -1.789 -5.280 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.761 -3.044 -5.996 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.587 -2.952 -4.227 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.178 -4.457 -5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.938 -3.044 -7.463 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.213 -4.476 -6.693 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.247 -2.997 -6.912 1.00 0.00 H new