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=-0.00982) USER MOD Single : A 6 SER OG : rot -52:sc= 0.592 USER MOD Single : A 7 CYS SG : rot -29:sc= 0.263 USER MOD Single : A 8 ASN : amide:sc= 0.174 K(o=0.17,f=-1.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.739 5.601 -3.485 1.00 0.00 N ATOM 2 CA CYS A 1 -4.022 6.356 -3.386 1.00 0.00 C ATOM 3 C CYS A 1 -5.383 5.596 -3.601 1.00 0.00 C ATOM 4 O CYS A 1 -6.413 6.252 -3.780 1.00 0.00 O ATOM 5 CB CYS A 1 -3.810 7.540 -4.368 1.00 0.00 C ATOM 6 SG CYS A 1 -4.966 8.897 -4.077 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.946 6.232 -3.251 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.186 6.638 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.789 7.910 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.924 7.183 -5.392 1.00 0.00 H new ATOM 11 N LEU A 2 -5.432 4.252 -3.556 1.00 0.00 N ATOM 12 CA LEU A 2 -6.690 3.463 -3.754 1.00 0.00 C ATOM 13 C LEU A 2 -7.308 2.877 -2.428 1.00 0.00 C ATOM 14 O LEU A 2 -6.710 2.933 -1.351 1.00 0.00 O ATOM 15 CB LEU A 2 -6.421 2.459 -4.928 1.00 0.00 C ATOM 16 CG LEU A 2 -6.135 0.957 -4.651 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.941 0.230 -5.985 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.903 0.710 -3.778 1.00 0.00 C ATOM 0 H LEU A 2 -4.611 3.672 -3.383 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.515 4.110 -4.054 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.287 2.502 -5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.572 2.847 -5.490 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.995 0.577 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.740 -0.825 -5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.845 0.326 -6.587 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.100 0.671 -6.521 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.771 -0.362 -3.630 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.021 1.120 -4.269 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.039 1.195 -2.811 1.00 0.00 H new ATOM 30 N GLY A 3 -8.510 2.280 -2.521 1.00 0.00 N ATOM 31 CA GLY A 3 -9.176 1.593 -1.364 1.00 0.00 C ATOM 32 C GLY A 3 -9.514 0.099 -1.563 1.00 0.00 C ATOM 33 O GLY A 3 -10.663 -0.310 -1.412 1.00 0.00 O ATOM 0 H GLY A 3 -9.054 2.252 -3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.529 1.685 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.099 2.126 -1.134 1.00 0.00 H new ATOM 37 N ILE A 4 -8.492 -0.700 -1.887 1.00 0.00 N ATOM 38 CA ILE A 4 -8.601 -2.181 -2.077 1.00 0.00 C ATOM 39 C ILE A 4 -7.426 -2.895 -1.310 1.00 0.00 C ATOM 40 O ILE A 4 -7.677 -3.829 -0.546 1.00 0.00 O ATOM 41 CB ILE A 4 -8.694 -2.591 -3.601 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.898 -1.985 -4.387 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.765 -4.128 -3.777 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.569 -0.668 -5.107 1.00 0.00 C ATOM 0 H ILE A 4 -7.546 -0.348 -2.030 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.541 -2.523 -1.644 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.778 -2.175 -4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.244 -2.713 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.722 -1.814 -3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.828 -4.370 -4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.871 -4.584 -3.353 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.647 -4.513 -3.264 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.455 -0.309 -5.631 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.252 0.077 -4.377 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.766 -0.837 -5.825 1.00 0.00 H new ATOM 56 N GLY A 5 -6.155 -2.501 -1.542 1.00 0.00 N ATOM 57 CA GLY A 5 -4.980 -3.139 -0.878 1.00 0.00 C ATOM 58 C GLY A 5 -4.771 -2.932 0.643 1.00 0.00 C ATOM 59 O GLY A 5 -5.530 -2.236 1.316 1.00 0.00 O ATOM 0 H GLY A 5 -5.909 -1.746 -2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.043 -4.212 -1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.083 -2.783 -1.385 1.00 0.00 H new ATOM 63 N SER A 6 -3.715 -3.559 1.181 1.00 0.00 N ATOM 64 CA SER A 6 -3.427 -3.543 2.653 1.00 0.00 C ATOM 65 C SER A 6 -2.044 -2.914 3.067 1.00 0.00 C ATOM 66 O SER A 6 -1.302 -3.498 3.863 1.00 0.00 O ATOM 67 CB SER A 6 -3.628 -5.004 3.140 1.00 0.00 C ATOM 68 OG SER A 6 -3.399 -5.113 4.545 1.00 0.00 O ATOM 0 H SER A 6 -3.037 -4.088 0.633 1.00 0.00 H new ATOM 0 HA SER A 6 -4.115 -2.861 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.641 -5.332 2.907 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.947 -5.666 2.605 1.00 0.00 H new ATOM 0 HG SER A 6 -2.528 -4.721 4.766 1.00 0.00 H new ATOM 74 N CYS A 7 -1.716 -1.702 2.579 1.00 0.00 N ATOM 75 CA CYS A 7 -0.488 -0.952 2.989 1.00 0.00 C ATOM 76 C CYS A 7 -0.661 0.589 2.728 1.00 0.00 C ATOM 77 O CYS A 7 -1.660 1.163 3.168 1.00 0.00 O ATOM 78 CB CYS A 7 0.784 -1.650 2.425 1.00 0.00 C ATOM 79 SG CYS A 7 0.732 -1.852 0.636 1.00 0.00 S ATOM 0 H CYS A 7 -2.285 -1.207 1.892 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.335 -0.993 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.664 -1.066 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.895 -2.628 2.894 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.503 -1.966 0.248 1.00 0.00 H new ATOM 84 N ASN A 8 0.274 1.282 2.052 1.00 0.00 N ATOM 85 CA ASN A 8 0.160 2.741 1.755 1.00 0.00 C ATOM 86 C ASN A 8 0.769 3.079 0.355 1.00 0.00 C ATOM 87 O ASN A 8 1.871 2.632 0.012 1.00 0.00 O ATOM 88 CB ASN A 8 0.791 3.549 2.925 1.00 0.00 C ATOM 89 CG ASN A 8 0.685 5.075 2.833 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.674 5.779 2.687 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.492 5.646 2.883 1.00 0.00 N ATOM 0 H ASN A 8 1.130 0.858 1.693 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.888 3.032 1.688 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.320 3.229 3.854 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.846 3.283 2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.571 6.660 2.801 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.330 5.077 3.004 1.00 0.00 H new ATOM 98 N ASP A 9 0.037 3.908 -0.409 1.00 0.00 N ATOM 99 CA ASP A 9 0.506 4.461 -1.712 1.00 0.00 C ATOM 100 C ASP A 9 1.325 5.771 -1.510 1.00 0.00 C ATOM 101 O ASP A 9 2.509 5.812 -1.857 1.00 0.00 O ATOM 102 CB ASP A 9 -0.642 4.554 -2.762 1.00 0.00 C ATOM 103 CG ASP A 9 -1.949 5.329 -2.433 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.238 5.644 -1.276 1.00 0.00 O ATOM 0 H ASP A 9 -0.899 4.220 -0.149 1.00 0.00 H new ATOM 0 HA ASP A 9 1.208 3.753 -2.153 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.220 5.002 -3.662 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.928 3.534 -3.018 1.00 0.00 H new ATOM 109 N PHE A 10 0.708 6.813 -0.925 1.00 0.00 N ATOM 110 CA PHE A 10 1.359 8.073 -0.536 1.00 0.00 C ATOM 111 C PHE A 10 0.603 8.551 0.750 1.00 0.00 C ATOM 112 O PHE A 10 -0.631 8.658 0.780 1.00 0.00 O ATOM 113 CB PHE A 10 1.296 9.076 -1.720 1.00 0.00 C ATOM 114 CG PHE A 10 2.060 10.378 -1.460 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.415 10.473 -1.783 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.418 11.459 -0.846 1.00 0.00 C ATOM 117 CE1 PHE A 10 4.121 11.642 -1.502 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.126 12.624 -0.560 1.00 0.00 C ATOM 119 CZ PHE A 10 3.476 12.715 -0.892 1.00 0.00 C ATOM 0 H PHE A 10 -0.288 6.799 -0.704 1.00 0.00 H new ATOM 0 HA PHE A 10 2.420 7.969 -0.310 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.701 8.598 -2.612 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.253 9.312 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.917 9.639 -2.251 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.370 11.390 -0.593 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.168 11.715 -1.757 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.629 13.455 -0.082 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.024 13.620 -0.676 1.00 0.00 H new ATOM 129 N ALA A 11 1.371 8.831 1.809 1.00 0.00 N ATOM 130 CA ALA A 11 0.865 9.303 3.130 1.00 0.00 C ATOM 131 C ALA A 11 -0.175 10.483 3.084 1.00 0.00 C ATOM 132 O ALA A 11 0.154 11.622 2.745 1.00 0.00 O ATOM 133 CB ALA A 11 2.124 9.655 3.944 1.00 0.00 C ATOM 0 H ALA A 11 2.386 8.738 1.784 1.00 0.00 H new ATOM 0 HA ALA A 11 0.273 8.513 3.591 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.831 10.011 4.932 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.749 8.768 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.684 10.435 3.428 1.00 0.00 H new ATOM 139 N GLY A 12 -1.447 10.154 3.357 1.00 0.00 N ATOM 140 CA GLY A 12 -2.589 11.089 3.138 1.00 0.00 C ATOM 141 C GLY A 12 -3.778 10.512 2.327 1.00 0.00 C ATOM 142 O GLY A 12 -4.921 10.717 2.736 1.00 0.00 O ATOM 0 H GLY A 12 -1.723 9.246 3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.959 11.416 4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.217 11.975 2.624 1.00 0.00 H new ATOM 146 N CYS A 13 -3.544 9.823 1.192 1.00 0.00 N ATOM 147 CA CYS A 13 -4.642 9.265 0.352 1.00 0.00 C ATOM 148 C CYS A 13 -5.215 7.873 0.793 1.00 0.00 C ATOM 149 O CYS A 13 -6.413 7.786 1.075 1.00 0.00 O ATOM 150 CB CYS A 13 -4.172 9.293 -1.117 1.00 0.00 C ATOM 151 SG CYS A 13 -5.573 8.880 -2.174 1.00 0.00 S ATOM 0 H CYS A 13 -2.609 9.636 0.830 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.514 9.904 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.783 10.279 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.360 8.581 -1.269 1.00 0.00 H new ATOM 156 N GLY A 14 -4.420 6.782 0.820 1.00 0.00 N ATOM 157 CA GLY A 14 -4.959 5.441 1.174 1.00 0.00 C ATOM 158 C GLY A 14 -3.956 4.278 1.108 1.00 0.00 C ATOM 159 O GLY A 14 -2.966 4.256 1.840 1.00 0.00 O ATOM 0 H GLY A 14 -3.423 6.795 0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.365 5.489 2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.791 5.217 0.506 1.00 0.00 H new ATOM 163 N TYR A 15 -4.274 3.286 0.277 1.00 0.00 N ATOM 164 CA TYR A 15 -3.597 1.959 0.271 1.00 0.00 C ATOM 165 C TYR A 15 -2.836 1.649 -1.060 1.00 0.00 C ATOM 166 O TYR A 15 -2.928 2.384 -2.045 1.00 0.00 O ATOM 167 CB TYR A 15 -4.707 0.897 0.559 1.00 0.00 C ATOM 168 CG TYR A 15 -5.474 1.030 1.890 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.938 0.493 3.060 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.681 1.737 1.949 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.611 0.631 4.272 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.354 1.878 3.161 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.819 1.320 4.320 1.00 0.00 C ATOM 174 OH TYR A 15 -7.470 1.462 5.515 1.00 0.00 O ATOM 0 H TYR A 15 -5.012 3.366 -0.422 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.817 1.944 1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.431 0.935 -0.255 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.247 -0.091 0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.995 -0.033 3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.092 2.175 1.051 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.196 0.204 5.173 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.288 2.419 3.202 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.298 1.969 5.378 1.00 0.00 H new ATOM 184 N ALA A 16 -2.105 0.523 -1.119 1.00 0.00 N ATOM 185 CA ALA A 16 -1.425 0.062 -2.359 1.00 0.00 C ATOM 186 C ALA A 16 -1.507 -1.488 -2.533 1.00 0.00 C ATOM 187 O ALA A 16 -1.469 -2.257 -1.566 1.00 0.00 O ATOM 188 CB ALA A 16 0.039 0.546 -2.326 1.00 0.00 C ATOM 0 H ALA A 16 -1.964 -0.095 -0.320 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.935 0.490 -3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.552 0.216 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.061 1.635 -2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.540 0.130 -1.452 1.00 0.00 H new ATOM 194 N VAL A 17 -1.579 -1.946 -3.793 1.00 0.00 N ATOM 195 CA VAL A 17 -1.509 -3.407 -4.136 1.00 0.00 C ATOM 196 C VAL A 17 -0.041 -3.975 -4.070 1.00 0.00 C ATOM 197 O VAL A 17 0.164 -5.055 -3.513 1.00 0.00 O ATOM 198 CB VAL A 17 -2.263 -3.689 -5.487 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.228 -5.172 -5.927 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.761 -3.288 -5.466 1.00 0.00 C ATOM 0 H VAL A 17 -1.686 -1.337 -4.605 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.038 -3.971 -3.368 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.709 -3.067 -6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.769 -5.286 -6.866 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.193 -5.487 -6.064 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.697 -5.790 -5.161 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.212 -3.513 -6.433 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.277 -3.848 -4.686 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.849 -2.220 -5.265 1.00 0.00 H new ATOM 210 N VAL A 18 0.974 -3.265 -4.603 1.00 0.00 N ATOM 211 CA VAL A 18 2.406 -3.686 -4.499 1.00 0.00 C ATOM 212 C VAL A 18 2.995 -3.088 -3.172 1.00 0.00 C ATOM 213 O VAL A 18 3.430 -1.931 -3.125 1.00 0.00 O ATOM 214 CB VAL A 18 3.205 -3.296 -5.794 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.702 -3.687 -5.726 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.650 -3.930 -7.093 1.00 0.00 C ATOM 0 H VAL A 18 0.838 -2.393 -5.114 1.00 0.00 H new ATOM 0 HA VAL A 18 2.493 -4.771 -4.441 1.00 0.00 H new ATOM 0 HB VAL A 18 3.087 -2.213 -5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.198 -3.391 -6.650 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.172 -3.180 -4.883 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.791 -4.766 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.256 -3.612 -7.941 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.683 -5.016 -7.011 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.619 -3.609 -7.243 1.00 0.00 H new