USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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+ -176:sc= 0 (180deg=-0.0106) USER MOD Single : A 6 SER OG : rot -44:sc= 0.509 USER MOD Single : A 7 CYS SG : rot -37:sc= -0.0605 USER MOD Single : A 8 ASN : amide:sc= 0.115 K(o=0.12,f=-1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.694 5.571 -3.476 1.00 0.00 N ATOM 2 CA CYS A 1 -3.974 6.332 -3.391 1.00 0.00 C ATOM 3 C CYS A 1 -5.334 5.573 -3.615 1.00 0.00 C ATOM 4 O CYS A 1 -6.350 6.226 -3.872 1.00 0.00 O ATOM 5 CB CYS A 1 -3.747 7.510 -4.377 1.00 0.00 C ATOM 6 SG CYS A 1 -4.906 8.870 -4.111 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.900 6.199 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.148 6.623 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.727 7.879 -4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.846 7.147 -5.400 1.00 0.00 H new ATOM 11 N LEU A 2 -5.401 4.232 -3.494 1.00 0.00 N ATOM 12 CA LEU A 2 -6.657 3.445 -3.700 1.00 0.00 C ATOM 13 C LEU A 2 -7.271 2.830 -2.387 1.00 0.00 C ATOM 14 O LEU A 2 -6.646 2.802 -1.324 1.00 0.00 O ATOM 15 CB LEU A 2 -6.396 2.458 -4.888 1.00 0.00 C ATOM 16 CG LEU A 2 -6.096 0.956 -4.630 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.934 0.245 -5.975 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.840 0.708 -3.791 1.00 0.00 C ATOM 0 H LEU A 2 -4.595 3.656 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.477 4.104 -3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.270 2.502 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.556 2.858 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.938 0.565 -4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.723 -0.811 -5.805 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.854 0.343 -6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.110 0.696 -6.528 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.699 -0.364 -3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.973 1.126 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.953 1.185 -2.818 1.00 0.00 H new ATOM 30 N GLY A 3 -8.505 2.302 -2.476 1.00 0.00 N ATOM 31 CA GLY A 3 -9.188 1.628 -1.323 1.00 0.00 C ATOM 32 C GLY A 3 -9.460 0.112 -1.467 1.00 0.00 C ATOM 33 O GLY A 3 -10.590 -0.333 -1.273 1.00 0.00 O ATOM 0 H GLY A 3 -9.062 2.322 -3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.581 1.782 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.140 2.130 -1.151 1.00 0.00 H new ATOM 37 N ILE A 4 -8.424 -0.669 -1.798 1.00 0.00 N ATOM 38 CA ILE A 4 -8.513 -2.155 -1.970 1.00 0.00 C ATOM 39 C ILE A 4 -7.343 -2.863 -1.193 1.00 0.00 C ATOM 40 O ILE A 4 -7.605 -3.776 -0.408 1.00 0.00 O ATOM 41 CB ILE A 4 -8.606 -2.581 -3.489 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.826 -1.998 -4.274 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.654 -4.120 -3.658 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.518 -0.686 -5.010 1.00 0.00 C ATOM 0 H ILE A 4 -7.486 -0.301 -1.959 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.449 -2.497 -1.527 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.696 -2.156 -3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.168 -2.738 -4.997 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.647 -1.829 -3.578 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.718 -4.368 -4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.751 -4.561 -3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.527 -4.516 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.412 -0.343 -5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.205 0.070 -4.290 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.718 -0.853 -5.732 1.00 0.00 H new ATOM 56 N GLY A 5 -6.066 -2.500 -1.443 1.00 0.00 N ATOM 57 CA GLY A 5 -4.901 -3.170 -0.787 1.00 0.00 C ATOM 58 C GLY A 5 -4.682 -2.968 0.735 1.00 0.00 C ATOM 59 O GLY A 5 -5.415 -2.247 1.410 1.00 0.00 O ATOM 0 H GLY A 5 -5.808 -1.753 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.992 -4.241 -0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.998 -2.836 -1.297 1.00 0.00 H new ATOM 63 N SER A 6 -3.650 -3.631 1.273 1.00 0.00 N ATOM 64 CA SER A 6 -3.364 -3.621 2.747 1.00 0.00 C ATOM 65 C SER A 6 -1.996 -2.963 3.155 1.00 0.00 C ATOM 66 O SER A 6 -1.205 -3.565 3.888 1.00 0.00 O ATOM 67 CB SER A 6 -3.531 -5.090 3.222 1.00 0.00 C ATOM 68 OG SER A 6 -3.279 -5.207 4.623 1.00 0.00 O ATOM 0 H SER A 6 -2.991 -4.185 0.726 1.00 0.00 H new ATOM 0 HA SER A 6 -4.068 -2.964 3.259 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.541 -5.435 3.001 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.846 -5.734 2.671 1.00 0.00 H new ATOM 0 HG SER A 6 -2.482 -4.687 4.856 1.00 0.00 H new ATOM 74 N CYS A 7 -1.726 -1.714 2.721 1.00 0.00 N ATOM 75 CA CYS A 7 -0.486 -0.961 3.088 1.00 0.00 C ATOM 76 C CYS A 7 -0.662 0.579 2.819 1.00 0.00 C ATOM 77 O CYS A 7 -1.652 1.161 3.265 1.00 0.00 O ATOM 78 CB CYS A 7 0.762 -1.654 2.465 1.00 0.00 C ATOM 79 SG CYS A 7 0.611 -1.822 0.676 1.00 0.00 S ATOM 0 H CYS A 7 -2.352 -1.192 2.108 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.303 -1.001 4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.655 -1.076 2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.892 -2.639 2.913 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.625 -2.083 0.367 1.00 0.00 H new ATOM 84 N ASN A 8 0.263 1.265 2.121 1.00 0.00 N ATOM 85 CA ASN A 8 0.152 2.717 1.796 1.00 0.00 C ATOM 86 C ASN A 8 0.744 3.017 0.378 1.00 0.00 C ATOM 87 O ASN A 8 1.798 2.492 0.003 1.00 0.00 O ATOM 88 CB ASN A 8 0.813 3.544 2.937 1.00 0.00 C ATOM 89 CG ASN A 8 0.723 5.069 2.813 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.716 5.758 2.629 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.446 5.655 2.874 1.00 0.00 N ATOM 0 H ASN A 8 1.115 0.834 1.761 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.895 3.016 1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.355 3.250 3.881 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.866 3.267 2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.515 6.667 2.769 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.288 5.099 3.027 1.00 0.00 H new ATOM 98 N ASP A 9 0.056 3.901 -0.366 1.00 0.00 N ATOM 99 CA ASP A 9 0.539 4.434 -1.673 1.00 0.00 C ATOM 100 C ASP A 9 1.361 5.743 -1.480 1.00 0.00 C ATOM 101 O ASP A 9 2.545 5.780 -1.827 1.00 0.00 O ATOM 102 CB ASP A 9 -0.601 4.530 -2.734 1.00 0.00 C ATOM 103 CG ASP A 9 -1.907 5.313 -2.418 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.197 5.647 -1.266 1.00 0.00 O ATOM 0 H ASP A 9 -0.852 4.272 -0.087 1.00 0.00 H new ATOM 0 HA ASP A 9 1.237 3.712 -2.097 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.169 4.973 -3.632 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.890 3.511 -2.989 1.00 0.00 H new ATOM 109 N PHE A 10 0.742 6.790 -0.908 1.00 0.00 N ATOM 110 CA PHE A 10 1.386 8.061 -0.536 1.00 0.00 C ATOM 111 C PHE A 10 0.624 8.547 0.744 1.00 0.00 C ATOM 112 O PHE A 10 -0.610 8.646 0.770 1.00 0.00 O ATOM 113 CB PHE A 10 1.313 9.046 -1.734 1.00 0.00 C ATOM 114 CG PHE A 10 2.049 10.367 -1.489 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.405 10.484 -1.803 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.379 11.445 -0.903 1.00 0.00 C ATOM 117 CE1 PHE A 10 4.083 11.674 -1.541 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.059 12.631 -0.635 1.00 0.00 C ATOM 119 CZ PHE A 10 3.410 12.745 -0.958 1.00 0.00 C ATOM 0 H PHE A 10 -0.253 6.774 -0.685 1.00 0.00 H new ATOM 0 HA PHE A 10 2.448 7.972 -0.309 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.734 8.564 -2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.267 9.258 -1.955 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.929 9.652 -2.249 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.331 11.358 -0.657 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.130 11.765 -1.790 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.540 13.461 -0.178 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.936 13.666 -0.756 1.00 0.00 H new ATOM 129 N ALA A 11 1.387 8.842 1.802 1.00 0.00 N ATOM 130 CA ALA A 11 0.871 9.318 3.119 1.00 0.00 C ATOM 131 C ALA A 11 -0.181 10.485 3.066 1.00 0.00 C ATOM 132 O ALA A 11 0.136 11.628 2.728 1.00 0.00 O ATOM 133 CB ALA A 11 2.124 9.689 3.935 1.00 0.00 C ATOM 0 H ALA A 11 2.403 8.759 1.781 1.00 0.00 H new ATOM 0 HA ALA A 11 0.285 8.524 3.581 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.824 10.049 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.758 8.810 4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.678 10.471 3.416 1.00 0.00 H new ATOM 139 N GLY A 12 -1.452 10.144 3.334 1.00 0.00 N ATOM 140 CA GLY A 12 -2.602 11.069 3.117 1.00 0.00 C ATOM 141 C GLY A 12 -3.789 10.487 2.307 1.00 0.00 C ATOM 142 O GLY A 12 -4.932 10.685 2.716 1.00 0.00 O ATOM 0 H GLY A 12 -1.721 9.232 3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.973 11.392 4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.237 11.959 2.604 1.00 0.00 H new ATOM 146 N CYS A 13 -3.550 9.802 1.170 1.00 0.00 N ATOM 147 CA CYS A 13 -4.644 9.249 0.322 1.00 0.00 C ATOM 148 C CYS A 13 -5.229 7.857 0.749 1.00 0.00 C ATOM 149 O CYS A 13 -6.433 7.768 1.002 1.00 0.00 O ATOM 150 CB CYS A 13 -4.158 9.281 -1.142 1.00 0.00 C ATOM 151 SG CYS A 13 -5.543 8.864 -2.219 1.00 0.00 S ATOM 0 H CYS A 13 -2.613 9.615 0.812 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.516 9.888 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.770 10.269 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.342 8.573 -1.285 1.00 0.00 H new ATOM 156 N GLY A 14 -4.434 6.769 0.792 1.00 0.00 N ATOM 157 CA GLY A 14 -4.977 5.421 1.122 1.00 0.00 C ATOM 158 C GLY A 14 -3.955 4.274 1.090 1.00 0.00 C ATOM 159 O GLY A 14 -2.956 4.292 1.812 1.00 0.00 O ATOM 0 H GLY A 14 -3.431 6.787 0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.423 5.461 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.780 5.190 0.422 1.00 0.00 H new ATOM 163 N TYR A 15 -4.265 3.246 0.301 1.00 0.00 N ATOM 164 CA TYR A 15 -3.543 1.944 0.311 1.00 0.00 C ATOM 165 C TYR A 15 -2.789 1.638 -1.027 1.00 0.00 C ATOM 166 O TYR A 15 -2.874 2.384 -2.002 1.00 0.00 O ATOM 167 CB TYR A 15 -4.604 0.843 0.633 1.00 0.00 C ATOM 168 CG TYR A 15 -5.531 0.990 1.861 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.069 1.481 3.087 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.875 0.629 1.732 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.938 1.600 4.170 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.743 0.746 2.816 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.273 1.229 4.032 1.00 0.00 C ATOM 174 OH TYR A 15 -8.131 1.348 5.091 1.00 0.00 O ATOM 0 H TYR A 15 -5.029 3.279 -0.374 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.757 1.973 1.066 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.243 0.744 -0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.068 -0.099 0.744 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.034 1.769 3.195 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.243 0.257 0.787 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.577 1.979 5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.780 0.462 2.712 1.00 0.00 H new ATOM 0 HH TYR A 15 -9.024 1.047 4.824 1.00 0.00 H new ATOM 184 N ALA A 16 -2.076 0.501 -1.102 1.00 0.00 N ATOM 185 CA ALA A 16 -1.403 0.051 -2.350 1.00 0.00 C ATOM 186 C ALA A 16 -1.494 -1.495 -2.541 1.00 0.00 C ATOM 187 O ALA A 16 -1.339 -2.275 -1.596 1.00 0.00 O ATOM 188 CB ALA A 16 0.065 0.523 -2.313 1.00 0.00 C ATOM 0 H ALA A 16 -1.946 -0.132 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.913 0.493 -3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.574 0.201 -3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.096 1.610 -2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.564 0.091 -1.445 1.00 0.00 H new ATOM 194 N VAL A 17 -1.693 -1.943 -3.791 1.00 0.00 N ATOM 195 CA VAL A 17 -1.589 -3.389 -4.167 1.00 0.00 C ATOM 196 C VAL A 17 -0.112 -3.935 -4.224 1.00 0.00 C ATOM 197 O VAL A 17 0.144 -5.044 -3.751 1.00 0.00 O ATOM 198 CB VAL A 17 -2.432 -3.712 -5.444 1.00 0.00 C ATOM 199 CG1 VAL A 17 -3.959 -3.595 -5.227 1.00 0.00 C ATOM 200 CG2 VAL A 17 -2.051 -2.928 -6.717 1.00 0.00 C ATOM 0 H VAL A 17 -1.929 -1.332 -4.573 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.037 -3.951 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.167 -4.755 -5.618 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.478 -3.833 -6.156 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.270 -4.291 -4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.207 -2.578 -4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.699 -3.232 -7.539 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.171 -1.860 -6.536 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.013 -3.138 -6.977 1.00 0.00 H new ATOM 210 N VAL A 18 0.860 -3.155 -4.741 1.00 0.00 N ATOM 211 CA VAL A 18 2.315 -3.494 -4.664 1.00 0.00 C ATOM 212 C VAL A 18 2.860 -2.841 -3.344 1.00 0.00 C ATOM 213 O VAL A 18 3.157 -1.642 -3.294 1.00 0.00 O ATOM 214 CB VAL A 18 3.068 -3.044 -5.967 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.593 -3.304 -5.910 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.557 -3.735 -7.255 1.00 0.00 C ATOM 0 H VAL A 18 0.671 -2.276 -5.223 1.00 0.00 H new ATOM 0 HA VAL A 18 2.484 -4.570 -4.617 1.00 0.00 H new ATOM 0 HB VAL A 18 2.859 -1.975 -6.008 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.054 -2.971 -6.840 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.025 -2.754 -5.074 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.776 -4.370 -5.776 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.125 -3.373 -8.112 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.685 -4.814 -7.164 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.501 -3.505 -7.397 1.00 0.00 H new