USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 GLU N :NH3+ -145:sc= -0.682 (180deg=-1.91!) USER MOD Single : A 4 ASN : amide:sc= -0.642 K(o=-0.64,f=-6.3!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.258 USER MOD Single : A 12 SER OG : rot 180:sc= -0.185 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.877 3.092 0.623 1.00 0.00 N ATOM 2 CA GLU A 1 -7.508 2.537 0.827 1.00 0.00 C ATOM 3 C GLU A 1 -6.905 2.970 2.159 1.00 0.00 C ATOM 4 O GLU A 1 -6.887 4.139 2.492 1.00 0.00 O ATOM 5 CB GLU A 1 -6.544 2.999 -0.287 1.00 0.00 C ATOM 6 CG GLU A 1 -6.703 2.124 -1.533 1.00 0.00 C ATOM 7 CD GLU A 1 -8.108 2.275 -2.143 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.329 3.308 -2.755 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.885 1.350 -1.960 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.460 2.399 0.111 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.311 3.294 1.546 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.817 3.970 0.070 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.623 1.453 0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.743 4.040 -0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.516 2.949 0.071 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.951 2.399 -2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.527 1.080 -1.273 1.00 0.00 H new ATOM 18 N CYS A 2 -6.428 1.984 2.874 1.00 0.00 N ATOM 19 CA CYS A 2 -5.797 2.232 4.197 1.00 0.00 C ATOM 20 C CYS A 2 -5.067 0.948 4.567 1.00 0.00 C ATOM 21 O CYS A 2 -5.720 0.013 4.995 1.00 0.00 O ATOM 22 CB CYS A 2 -6.869 2.538 5.251 1.00 0.00 C ATOM 23 SG CYS A 2 -6.225 3.192 6.811 1.00 0.00 S ATOM 0 H CYS A 2 -6.451 1.005 2.590 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.120 3.085 4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.575 3.257 4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.428 1.625 5.458 1.00 0.00 H new ATOM 28 N CYS A 3 -3.757 0.928 4.404 1.00 0.00 N ATOM 29 CA CYS A 3 -2.955 -0.300 4.728 1.00 0.00 C ATOM 30 C CYS A 3 -3.765 -1.462 4.147 1.00 0.00 C ATOM 31 O CYS A 3 -4.187 -2.360 4.848 1.00 0.00 O ATOM 32 CB CYS A 3 -2.800 -0.463 6.257 1.00 0.00 C ATOM 33 SG CYS A 3 -1.513 0.457 7.134 1.00 0.00 S ATOM 0 H CYS A 3 -3.209 1.716 4.058 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.947 -0.251 4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.755 -0.198 6.711 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.635 -1.522 6.456 1.00 0.00 H new ATOM 38 N ASN A 4 -3.954 -1.371 2.858 1.00 0.00 N ATOM 39 CA ASN A 4 -4.733 -2.399 2.122 1.00 0.00 C ATOM 40 C ASN A 4 -3.918 -3.464 1.356 1.00 0.00 C ATOM 41 O ASN A 4 -3.253 -3.128 0.398 1.00 0.00 O ATOM 42 CB ASN A 4 -5.658 -1.673 1.152 1.00 0.00 C ATOM 43 CG ASN A 4 -4.927 -0.504 0.464 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.923 0.611 0.946 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.295 -0.715 -0.658 1.00 0.00 N ATOM 0 H ASN A 4 -3.594 -0.614 2.278 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.265 -2.971 2.882 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.023 -2.372 0.399 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.530 -1.297 1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.805 0.052 -1.120 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.291 -1.647 -1.073 1.00 0.00 H new ATOM 52 N PRO A 5 -3.988 -4.713 1.763 1.00 0.00 N ATOM 53 CA PRO A 5 -4.852 -5.221 2.866 1.00 0.00 C ATOM 54 C PRO A 5 -4.194 -5.025 4.247 1.00 0.00 C ATOM 55 O PRO A 5 -4.867 -5.118 5.256 1.00 0.00 O ATOM 56 CB PRO A 5 -5.079 -6.680 2.532 1.00 0.00 C ATOM 57 CG PRO A 5 -3.870 -7.107 1.672 1.00 0.00 C ATOM 58 CD PRO A 5 -3.192 -5.818 1.153 1.00 0.00 C ATOM 0 HA PRO A 5 -5.793 -4.676 2.938 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.147 -7.283 3.438 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.014 -6.816 1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.169 -7.698 2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.193 -7.732 0.840 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.146 -5.769 1.456 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.212 -5.769 0.064 1.00 0.00 H new ATOM 66 N ALA A 6 -2.906 -4.760 4.254 1.00 0.00 N ATOM 67 CA ALA A 6 -2.165 -4.552 5.544 1.00 0.00 C ATOM 68 C ALA A 6 -0.800 -3.872 5.307 1.00 0.00 C ATOM 69 O ALA A 6 0.238 -4.414 5.639 1.00 0.00 O ATOM 70 CB ALA A 6 -1.974 -5.927 6.211 1.00 0.00 C ATOM 0 H ALA A 6 -2.332 -4.678 3.415 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.741 -3.891 6.192 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.437 -5.804 7.152 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.948 -6.376 6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.401 -6.576 5.549 1.00 0.00 H new ATOM 76 N CYS A 7 -0.855 -2.692 4.736 1.00 0.00 N ATOM 77 CA CYS A 7 0.371 -1.883 4.424 1.00 0.00 C ATOM 78 C CYS A 7 1.563 -2.706 3.905 1.00 0.00 C ATOM 79 O CYS A 7 2.694 -2.554 4.330 1.00 0.00 O ATOM 80 CB CYS A 7 0.755 -1.068 5.709 1.00 0.00 C ATOM 81 SG CYS A 7 -0.024 0.568 5.776 1.00 0.00 S ATOM 0 H CYS A 7 -1.728 -2.240 4.464 1.00 0.00 H new ATOM 0 HA CYS A 7 0.127 -1.217 3.596 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.466 -1.637 6.592 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.838 -0.950 5.746 1.00 0.00 H new ATOM 86 N GLY A 8 1.231 -3.570 2.975 1.00 0.00 N ATOM 87 CA GLY A 8 2.239 -4.465 2.326 1.00 0.00 C ATOM 88 C GLY A 8 3.288 -3.553 1.703 1.00 0.00 C ATOM 89 O GLY A 8 4.463 -3.647 2.001 1.00 0.00 O ATOM 0 H GLY A 8 0.279 -3.694 2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.692 -5.134 3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.770 -5.092 1.568 1.00 0.00 H new ATOM 93 N ARG A 9 2.794 -2.690 0.853 1.00 0.00 N ATOM 94 CA ARG A 9 3.671 -1.709 0.147 1.00 0.00 C ATOM 95 C ARG A 9 3.514 -0.374 0.902 1.00 0.00 C ATOM 96 O ARG A 9 3.826 0.683 0.386 1.00 0.00 O ATOM 97 CB ARG A 9 3.191 -1.599 -1.316 1.00 0.00 C ATOM 98 CG ARG A 9 3.057 -3.005 -1.986 1.00 0.00 C ATOM 99 CD ARG A 9 4.419 -3.694 -2.227 1.00 0.00 C ATOM 100 NE ARG A 9 5.063 -4.019 -0.918 1.00 0.00 N ATOM 101 CZ ARG A 9 6.349 -4.239 -0.814 1.00 0.00 C ATOM 102 NH1 ARG A 9 7.125 -4.183 -1.864 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.830 -4.512 0.368 1.00 0.00 N ATOM 0 H ARG A 9 1.804 -2.623 0.615 1.00 0.00 H new ATOM 0 HA ARG A 9 4.720 -2.003 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.229 -1.088 -1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.893 -0.990 -1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.440 -3.644 -1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.537 -2.899 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.278 -4.605 -2.809 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.069 -3.041 -2.810 1.00 0.00 H new ATOM 0 HE ARG A 9 4.483 -4.071 -0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.730 -3.966 -2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.126 -4.357 -1.769 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.208 -4.549 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.828 -4.689 0.484 1.00 0.00 H new ATOM 117 N HIS A 10 3.028 -0.497 2.117 1.00 0.00 N ATOM 118 CA HIS A 10 2.786 0.654 3.039 1.00 0.00 C ATOM 119 C HIS A 10 1.953 1.732 2.352 1.00 0.00 C ATOM 120 O HIS A 10 2.389 2.837 2.089 1.00 0.00 O ATOM 121 CB HIS A 10 4.164 1.191 3.495 1.00 0.00 C ATOM 122 CG HIS A 10 4.904 0.026 4.162 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.753 -0.346 5.390 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.843 -0.852 3.650 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.519 -1.362 5.634 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.216 -1.709 4.580 1.00 0.00 N ATOM 0 H HIS A 10 2.778 -1.399 2.523 1.00 0.00 H new ATOM 0 HA HIS A 10 2.215 0.334 3.911 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.730 1.570 2.644 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.043 2.020 4.192 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.216 -0.837 2.637 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.576 -1.862 6.590 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.892 -2.468 4.498 1.00 0.00 H new ATOM 134 N TYR A 11 0.742 1.319 2.087 1.00 0.00 N ATOM 135 CA TYR A 11 -0.271 2.173 1.421 1.00 0.00 C ATOM 136 C TYR A 11 -0.604 3.385 2.302 1.00 0.00 C ATOM 137 O TYR A 11 -0.193 3.449 3.447 1.00 0.00 O ATOM 138 CB TYR A 11 -1.532 1.325 1.177 1.00 0.00 C ATOM 139 CG TYR A 11 -1.119 -0.013 0.537 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.755 -0.067 -0.795 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.090 -1.174 1.282 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.370 -1.261 -1.369 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.704 -2.364 0.706 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.342 -2.416 -0.619 1.00 0.00 C ATOM 145 OH TYR A 11 0.042 -3.613 -1.186 1.00 0.00 O ATOM 0 H TYR A 11 0.406 0.384 2.317 1.00 0.00 H new ATOM 0 HA TYR A 11 0.117 2.543 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.054 1.148 2.117 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.223 1.857 0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.772 0.833 -1.392 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.372 -1.149 2.324 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.089 -1.290 -2.411 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.686 -3.265 1.301 1.00 0.00 H new ATOM 0 HH TYR A 11 0.004 -4.322 -0.511 1.00 0.00 H new ATOM 155 N SER A 12 -1.341 4.313 1.745 1.00 0.00 N ATOM 156 CA SER A 12 -1.724 5.536 2.517 1.00 0.00 C ATOM 157 C SER A 12 -2.611 5.142 3.710 1.00 0.00 C ATOM 158 O SER A 12 -3.076 4.022 3.762 1.00 0.00 O ATOM 159 CB SER A 12 -2.476 6.488 1.563 1.00 0.00 C ATOM 160 OG SER A 12 -2.748 7.651 2.334 1.00 0.00 O ATOM 0 H SER A 12 -1.694 4.277 0.789 1.00 0.00 H new ATOM 0 HA SER A 12 -0.839 6.036 2.910 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.871 6.728 0.689 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.397 6.033 1.198 1.00 0.00 H new ATOM 0 HG SER A 12 -3.227 8.304 1.783 1.00 0.00 H new ATOM 166 N CYS A 13 -2.807 6.070 4.622 1.00 0.00 N ATOM 167 CA CYS A 13 -3.650 5.841 5.847 1.00 0.00 C ATOM 168 C CYS A 13 -3.136 4.662 6.699 1.00 0.00 C ATOM 169 O CYS A 13 -2.483 4.845 7.707 1.00 0.00 O ATOM 170 CB CYS A 13 -5.111 5.598 5.382 1.00 0.00 C ATOM 171 SG CYS A 13 -6.418 5.188 6.567 1.00 0.00 S ATOM 0 H CYS A 13 -2.405 7.006 4.566 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.595 6.720 6.489 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.431 6.497 4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.082 4.792 4.649 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.393 3.432 6.343 1.00 0.00 N TER 179 NH2 A 14