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 -51:sc= 0.596 USER MOD Single : A 7 CYS SG : rot -31:sc= 0.483 USER MOD Single : A 8 ASN : amide:sc= 0.151 K(o=0.15,f=-1.6) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.016 5.591 -3.370 1.00 0.00 N ATOM 2 CA CYS A 1 -4.351 6.218 -3.114 1.00 0.00 C ATOM 3 C CYS A 1 -5.660 5.367 -3.292 1.00 0.00 C ATOM 4 O CYS A 1 -6.753 5.912 -3.106 1.00 0.00 O ATOM 5 CB CYS A 1 -4.404 7.526 -3.940 1.00 0.00 C ATOM 6 SG CYS A 1 -5.577 8.624 -3.126 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.266 6.292 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.383 6.370 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.418 7.988 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.716 7.322 -4.964 1.00 0.00 H new ATOM 11 N LEU A 2 -5.614 4.066 -3.628 1.00 0.00 N ATOM 12 CA LEU A 2 -6.844 3.235 -3.823 1.00 0.00 C ATOM 13 C LEU A 2 -7.454 2.647 -2.496 1.00 0.00 C ATOM 14 O LEU A 2 -6.847 2.717 -1.426 1.00 0.00 O ATOM 15 CB LEU A 2 -6.560 2.229 -4.990 1.00 0.00 C ATOM 16 CG LEU A 2 -6.218 0.743 -4.696 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.032 -0.003 -6.021 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.961 0.555 -3.846 1.00 0.00 C ATOM 0 H LEU A 2 -4.743 3.555 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.681 3.861 -4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.437 2.233 -5.637 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.734 2.638 -5.571 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.053 0.343 -4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.792 -1.047 -5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.953 0.052 -6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.219 0.454 -6.585 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.788 -0.509 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.104 0.987 -4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.094 1.052 -2.885 1.00 0.00 H new ATOM 30 N GLY A 3 -8.650 2.038 -2.574 1.00 0.00 N ATOM 31 CA GLY A 3 -9.291 1.355 -1.402 1.00 0.00 C ATOM 32 C GLY A 3 -9.591 -0.151 -1.576 1.00 0.00 C ATOM 33 O GLY A 3 -10.725 -0.592 -1.401 1.00 0.00 O ATOM 0 H GLY A 3 -9.204 1.997 -3.430 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.641 1.478 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.226 1.867 -1.175 1.00 0.00 H new ATOM 37 N ILE A 4 -8.551 -0.922 -1.908 1.00 0.00 N ATOM 38 CA ILE A 4 -8.611 -2.406 -2.079 1.00 0.00 C ATOM 39 C ILE A 4 -7.395 -3.060 -1.323 1.00 0.00 C ATOM 40 O ILE A 4 -7.593 -3.990 -0.539 1.00 0.00 O ATOM 41 CB ILE A 4 -8.711 -2.840 -3.594 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.937 -2.272 -4.378 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.748 -4.379 -3.744 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.643 -0.960 -5.120 1.00 0.00 C ATOM 0 H ILE A 4 -7.619 -0.541 -2.072 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.532 -2.778 -1.631 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.810 -2.409 -4.030 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.274 -3.018 -5.098 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.758 -2.108 -3.681 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.817 -4.640 -4.800 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.839 -4.808 -3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.615 -4.775 -3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.541 -0.627 -5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.336 -0.198 -4.404 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.843 -1.122 -5.843 1.00 0.00 H new ATOM 56 N GLY A 5 -6.145 -2.614 -1.578 1.00 0.00 N ATOM 57 CA GLY A 5 -4.937 -3.171 -0.905 1.00 0.00 C ATOM 58 C GLY A 5 -4.745 -2.913 0.610 1.00 0.00 C ATOM 59 O GLY A 5 -5.493 -2.172 1.246 1.00 0.00 O ATOM 0 H GLY A 5 -5.940 -1.870 -2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.941 -4.250 -1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.061 -2.779 -1.421 1.00 0.00 H new ATOM 63 N SER A 6 -3.710 -3.543 1.184 1.00 0.00 N ATOM 64 CA SER A 6 -3.437 -3.473 2.657 1.00 0.00 C ATOM 65 C SER A 6 -2.066 -2.816 3.056 1.00 0.00 C ATOM 66 O SER A 6 -1.316 -3.373 3.865 1.00 0.00 O ATOM 67 CB SER A 6 -3.630 -4.918 3.193 1.00 0.00 C ATOM 68 OG SER A 6 -3.405 -4.975 4.603 1.00 0.00 O ATOM 0 H SER A 6 -3.040 -4.110 0.665 1.00 0.00 H new ATOM 0 HA SER A 6 -4.136 -2.783 3.130 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.640 -5.261 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.943 -5.594 2.684 1.00 0.00 H new ATOM 0 HG SER A 6 -2.545 -4.556 4.814 1.00 0.00 H new ATOM 74 N CYS A 7 -1.752 -1.611 2.539 1.00 0.00 N ATOM 75 CA CYS A 7 -0.530 -0.841 2.929 1.00 0.00 C ATOM 76 C CYS A 7 -0.712 0.691 2.631 1.00 0.00 C ATOM 77 O CYS A 7 -1.706 1.273 3.072 1.00 0.00 O ATOM 78 CB CYS A 7 0.750 -1.542 2.387 1.00 0.00 C ATOM 79 SG CYS A 7 0.728 -1.741 0.595 1.00 0.00 S ATOM 0 H CYS A 7 -2.328 -1.137 1.843 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.381 -0.855 4.009 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.627 -0.961 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.850 -2.521 2.856 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.498 -1.894 0.190 1.00 0.00 H new ATOM 84 N ASN A 8 0.211 1.373 1.926 1.00 0.00 N ATOM 85 CA ASN A 8 0.096 2.828 1.620 1.00 0.00 C ATOM 86 C ASN A 8 0.698 3.169 0.217 1.00 0.00 C ATOM 87 O ASN A 8 1.801 2.728 -0.133 1.00 0.00 O ATOM 88 CB ASN A 8 0.730 3.634 2.792 1.00 0.00 C ATOM 89 CG ASN A 8 0.631 5.159 2.707 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.630 5.858 2.605 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.544 5.736 2.724 1.00 0.00 N ATOM 0 H ASN A 8 1.056 0.942 1.551 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.952 3.118 1.547 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.258 3.313 3.721 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.784 3.364 2.860 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.615 6.751 2.653 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.389 5.171 2.808 1.00 0.00 H new ATOM 98 N ASP A 9 -0.041 3.999 -0.538 1.00 0.00 N ATOM 99 CA ASP A 9 0.419 4.574 -1.836 1.00 0.00 C ATOM 100 C ASP A 9 1.298 5.844 -1.605 1.00 0.00 C ATOM 101 O ASP A 9 2.480 5.842 -1.963 1.00 0.00 O ATOM 102 CB ASP A 9 -0.757 4.744 -2.851 1.00 0.00 C ATOM 103 CG ASP A 9 -2.053 5.495 -2.432 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.186 5.939 -1.290 1.00 0.00 O ATOM 0 H ASP A 9 -0.980 4.298 -0.274 1.00 0.00 H new ATOM 0 HA ASP A 9 1.081 3.860 -2.326 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.356 5.255 -3.726 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.052 3.745 -3.173 1.00 0.00 H new ATOM 109 N PHE A 10 0.739 6.891 -0.973 1.00 0.00 N ATOM 110 CA PHE A 10 1.455 8.092 -0.512 1.00 0.00 C ATOM 111 C PHE A 10 0.698 8.549 0.788 1.00 0.00 C ATOM 112 O PHE A 10 -0.537 8.575 0.865 1.00 0.00 O ATOM 113 CB PHE A 10 1.497 9.147 -1.650 1.00 0.00 C ATOM 114 CG PHE A 10 2.298 10.404 -1.297 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.676 10.442 -1.519 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.664 11.494 -0.691 1.00 0.00 C ATOM 117 CE1 PHE A 10 4.413 11.567 -1.153 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.402 12.614 -0.320 1.00 0.00 C ATOM 119 CZ PHE A 10 3.775 12.652 -0.554 1.00 0.00 C ATOM 0 H PHE A 10 -0.258 6.925 -0.762 1.00 0.00 H new ATOM 0 HA PHE A 10 2.503 7.920 -0.268 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.929 8.690 -2.541 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.477 9.436 -1.903 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.172 9.598 -1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.600 11.466 -0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.477 11.598 -1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.911 13.454 0.149 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.346 13.524 -0.271 1.00 0.00 H new ATOM 129 N ALA A 11 1.477 8.887 1.818 1.00 0.00 N ATOM 130 CA ALA A 11 0.988 9.304 3.164 1.00 0.00 C ATOM 131 C ALA A 11 -0.195 10.340 3.199 1.00 0.00 C ATOM 132 O ALA A 11 -0.061 11.478 2.740 1.00 0.00 O ATOM 133 CB ALA A 11 2.236 9.824 3.903 1.00 0.00 C ATOM 0 H ALA A 11 2.495 8.883 1.752 1.00 0.00 H new ATOM 0 HA ALA A 11 0.524 8.443 3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.956 10.150 4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.975 9.026 3.975 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.661 10.664 3.353 1.00 0.00 H new ATOM 139 N GLY A 12 -1.369 9.902 3.688 1.00 0.00 N ATOM 140 CA GLY A 12 -2.624 10.715 3.618 1.00 0.00 C ATOM 141 C GLY A 12 -3.688 10.342 2.550 1.00 0.00 C ATOM 142 O GLY A 12 -4.863 10.639 2.763 1.00 0.00 O ATOM 0 H GLY A 12 -1.488 8.994 4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.104 10.669 4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.338 11.754 3.453 1.00 0.00 H new ATOM 146 N CYS A 13 -3.309 9.730 1.414 1.00 0.00 N ATOM 147 CA CYS A 13 -4.260 9.382 0.314 1.00 0.00 C ATOM 148 C CYS A 13 -5.045 8.031 0.496 1.00 0.00 C ATOM 149 O CYS A 13 -6.274 8.022 0.412 1.00 0.00 O ATOM 150 CB CYS A 13 -3.482 9.472 -1.027 1.00 0.00 C ATOM 151 SG CYS A 13 -4.527 10.123 -2.342 1.00 0.00 S ATOM 0 H CYS A 13 -2.345 9.459 1.222 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.074 10.107 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.609 10.112 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.116 8.484 -1.305 1.00 0.00 H new ATOM 156 N GLY A 14 -4.355 6.896 0.720 1.00 0.00 N ATOM 157 CA GLY A 14 -5.014 5.573 0.899 1.00 0.00 C ATOM 158 C GLY A 14 -4.038 4.382 0.887 1.00 0.00 C ATOM 159 O GLY A 14 -3.025 4.384 1.591 1.00 0.00 O ATOM 0 H GLY A 14 -3.338 6.862 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.558 5.574 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.750 5.435 0.107 1.00 0.00 H new ATOM 163 N TYR A 15 -4.388 3.346 0.125 1.00 0.00 N ATOM 164 CA TYR A 15 -3.690 2.031 0.146 1.00 0.00 C ATOM 165 C TYR A 15 -2.928 1.711 -1.185 1.00 0.00 C ATOM 166 O TYR A 15 -3.019 2.431 -2.182 1.00 0.00 O ATOM 167 CB TYR A 15 -4.770 0.953 0.480 1.00 0.00 C ATOM 168 CG TYR A 15 -5.532 1.119 1.811 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.970 0.634 2.991 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.751 1.805 1.861 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.633 0.798 4.207 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.413 1.970 3.076 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.856 1.462 4.246 1.00 0.00 C ATOM 174 OH TYR A 15 -7.496 1.629 5.443 1.00 0.00 O ATOM 0 H TYR A 15 -5.167 3.381 -0.533 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.905 2.044 0.903 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.500 0.941 -0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.285 -0.023 0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.016 0.129 2.963 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.180 2.208 0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.198 0.411 5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.358 2.492 3.110 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.336 2.113 5.300 1.00 0.00 H new ATOM 184 N ALA A 16 -2.188 0.590 -1.227 1.00 0.00 N ATOM 185 CA ALA A 16 -1.492 0.122 -2.456 1.00 0.00 C ATOM 186 C ALA A 16 -1.492 -1.434 -2.574 1.00 0.00 C ATOM 187 O ALA A 16 -1.408 -2.166 -1.582 1.00 0.00 O ATOM 188 CB ALA A 16 -0.061 0.698 -2.465 1.00 0.00 C ATOM 0 H ALA A 16 -2.051 -0.019 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.032 0.485 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.461 0.362 -3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.107 1.787 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.476 0.352 -1.582 1.00 0.00 H new ATOM 194 N VAL A 17 -1.548 -1.939 -3.817 1.00 0.00 N ATOM 195 CA VAL A 17 -1.400 -3.406 -4.110 1.00 0.00 C ATOM 196 C VAL A 17 0.102 -3.883 -4.058 1.00 0.00 C ATOM 197 O VAL A 17 0.378 -4.942 -3.487 1.00 0.00 O ATOM 198 CB VAL A 17 -2.159 -3.778 -5.435 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.052 -5.274 -5.818 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.675 -3.456 -5.405 1.00 0.00 C ATOM 0 H VAL A 17 -1.694 -1.366 -4.648 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.881 -3.972 -3.312 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.650 -3.154 -6.170 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.601 -5.453 -6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.004 -5.539 -5.961 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.476 -5.885 -5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.127 -3.742 -6.355 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.149 -4.012 -4.596 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.817 -2.388 -5.243 1.00 0.00 H new ATOM 210 N VAL A 18 1.067 -3.122 -4.612 1.00 0.00 N ATOM 211 CA VAL A 18 2.524 -3.451 -4.512 1.00 0.00 C ATOM 212 C VAL A 18 3.074 -2.833 -3.176 1.00 0.00 C ATOM 213 O VAL A 18 3.432 -1.652 -3.111 1.00 0.00 O ATOM 214 CB VAL A 18 3.294 -2.991 -5.802 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.812 -3.289 -5.742 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.778 -3.640 -7.111 1.00 0.00 C ATOM 0 H VAL A 18 0.874 -2.270 -5.138 1.00 0.00 H new ATOM 0 HA VAL A 18 2.682 -4.528 -4.467 1.00 0.00 H new ATOM 0 HB VAL A 18 3.107 -1.917 -5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.286 -2.948 -6.662 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.252 -2.768 -4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.968 -4.362 -5.630 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.361 -3.271 -7.955 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.881 -4.723 -7.045 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.729 -3.383 -7.255 1.00 0.00 H new