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 Set 1.1: A 1 GLU N :NH3+ 167:sc= 0.0702 (180deg=-0.126) USER MOD Set 1.2: A 4 ASN : amide:sc= -1.53 K(o=-1.5,f=-6.7!) USER MOD Single : A 10 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-3.5) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.369 2.352 0.034 1.00 0.00 N ATOM 2 CA GLU A 1 -5.332 2.945 0.926 1.00 0.00 C ATOM 3 C GLU A 1 -5.504 2.381 2.353 1.00 0.00 C ATOM 4 O GLU A 1 -6.151 1.366 2.533 1.00 0.00 O ATOM 5 CB GLU A 1 -5.486 4.487 0.921 1.00 0.00 C ATOM 6 CG GLU A 1 -6.837 4.923 1.536 1.00 0.00 C ATOM 7 CD GLU A 1 -6.885 6.459 1.580 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.326 6.990 2.526 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.476 7.015 0.668 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.402 2.882 -0.860 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.132 1.358 -0.161 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.297 2.401 0.500 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.334 2.689 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.667 4.937 1.482 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.414 4.858 -0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.665 4.536 0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.945 4.513 2.540 1.00 0.00 H new ATOM 18 N CYS A 2 -4.920 3.050 3.320 1.00 0.00 N ATOM 19 CA CYS A 2 -5.006 2.620 4.756 1.00 0.00 C ATOM 20 C CYS A 2 -4.470 1.201 4.966 1.00 0.00 C ATOM 21 O CYS A 2 -5.198 0.329 5.403 1.00 0.00 O ATOM 22 CB CYS A 2 -6.481 2.707 5.206 1.00 0.00 C ATOM 23 SG CYS A 2 -6.805 2.619 6.979 1.00 0.00 S ATOM 0 H CYS A 2 -4.373 3.898 3.171 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.384 3.284 5.356 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.894 3.644 4.833 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.031 1.901 4.721 1.00 0.00 H new ATOM 28 N CYS A 3 -3.209 1.020 4.649 1.00 0.00 N ATOM 29 CA CYS A 3 -2.552 -0.320 4.795 1.00 0.00 C ATOM 30 C CYS A 3 -3.498 -1.414 4.281 1.00 0.00 C ATOM 31 O CYS A 3 -4.060 -2.169 5.052 1.00 0.00 O ATOM 32 CB CYS A 3 -2.194 -0.515 6.284 1.00 0.00 C ATOM 33 SG CYS A 3 -0.623 0.197 6.833 1.00 0.00 S ATOM 0 H CYS A 3 -2.599 1.754 4.290 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.638 -0.381 4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.994 -0.085 6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.177 -1.584 6.494 1.00 0.00 H new ATOM 38 N ASN A 4 -3.637 -1.454 2.978 1.00 0.00 N ATOM 39 CA ASN A 4 -4.533 -2.461 2.349 1.00 0.00 C ATOM 40 C ASN A 4 -3.816 -3.629 1.633 1.00 0.00 C ATOM 41 O ASN A 4 -2.953 -3.399 0.814 1.00 0.00 O ATOM 42 CB ASN A 4 -5.425 -1.761 1.349 1.00 0.00 C ATOM 43 CG ASN A 4 -4.613 -0.888 0.388 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.341 0.261 0.658 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.206 -1.394 -0.743 1.00 0.00 N ATOM 0 H ASN A 4 -3.165 -0.828 2.325 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.090 -2.911 3.170 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.989 -2.502 0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.152 -1.144 1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.664 -0.823 -1.391 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.430 -2.361 -0.979 1.00 0.00 H new ATOM 52 N PRO A 5 -4.179 -4.851 1.948 1.00 0.00 N ATOM 53 CA PRO A 5 -5.060 -5.202 3.095 1.00 0.00 C ATOM 54 C PRO A 5 -4.266 -5.011 4.403 1.00 0.00 C ATOM 55 O PRO A 5 -4.837 -5.013 5.476 1.00 0.00 O ATOM 56 CB PRO A 5 -5.472 -6.642 2.862 1.00 0.00 C ATOM 57 CG PRO A 5 -4.463 -7.233 1.859 1.00 0.00 C ATOM 58 CD PRO A 5 -3.743 -6.054 1.179 1.00 0.00 C ATOM 0 HA PRO A 5 -5.948 -4.575 3.176 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.463 -7.203 3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.487 -6.695 2.468 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.747 -7.877 2.370 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.974 -7.849 1.119 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.661 -6.177 1.215 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.020 -5.974 0.128 1.00 0.00 H new ATOM 66 N ALA A 6 -2.969 -4.850 4.259 1.00 0.00 N ATOM 67 CA ALA A 6 -2.071 -4.655 5.437 1.00 0.00 C ATOM 68 C ALA A 6 -0.700 -4.082 5.038 1.00 0.00 C ATOM 69 O ALA A 6 0.307 -4.764 5.056 1.00 0.00 O ATOM 70 CB ALA A 6 -1.889 -5.996 6.110 1.00 0.00 C ATOM 0 H ALA A 6 -2.491 -4.846 3.358 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.531 -3.933 6.112 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.236 -5.883 6.975 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.858 -6.375 6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.441 -6.698 5.407 1.00 0.00 H new ATOM 76 N CYS A 7 -0.721 -2.823 4.687 1.00 0.00 N ATOM 77 CA CYS A 7 0.507 -2.077 4.268 1.00 0.00 C ATOM 78 C CYS A 7 1.340 -2.861 3.229 1.00 0.00 C ATOM 79 O CYS A 7 2.552 -2.757 3.234 1.00 0.00 O ATOM 80 CB CYS A 7 1.356 -1.786 5.531 1.00 0.00 C ATOM 81 SG CYS A 7 0.516 -1.451 7.102 1.00 0.00 S ATOM 0 H CYS A 7 -1.571 -2.259 4.673 1.00 0.00 H new ATOM 0 HA CYS A 7 0.204 -1.147 3.787 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.016 -2.640 5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.991 -0.929 5.309 1.00 0.00 H new ATOM 86 N GLY A 8 0.655 -3.612 2.387 1.00 0.00 N ATOM 87 CA GLY A 8 1.296 -4.447 1.304 1.00 0.00 C ATOM 88 C GLY A 8 2.617 -3.857 0.851 1.00 0.00 C ATOM 89 O GLY A 8 3.662 -4.473 0.917 1.00 0.00 O ATOM 0 H GLY A 8 -0.362 -3.683 2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.457 -5.460 1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.619 -4.521 0.453 1.00 0.00 H new ATOM 93 N ARG A 9 2.474 -2.646 0.400 1.00 0.00 N ATOM 94 CA ARG A 9 3.620 -1.853 -0.103 1.00 0.00 C ATOM 95 C ARG A 9 3.975 -0.879 1.019 1.00 0.00 C ATOM 96 O ARG A 9 5.134 -0.747 1.362 1.00 0.00 O ATOM 97 CB ARG A 9 3.128 -1.191 -1.400 1.00 0.00 C ATOM 98 CG ARG A 9 2.554 -2.371 -2.240 1.00 0.00 C ATOM 99 CD ARG A 9 1.953 -1.941 -3.551 1.00 0.00 C ATOM 100 NE ARG A 9 3.034 -1.476 -4.477 1.00 0.00 N ATOM 101 CZ ARG A 9 3.788 -2.316 -5.143 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.623 -3.607 -5.021 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.706 -1.823 -5.927 1.00 0.00 N ATOM 0 H ARG A 9 1.579 -2.159 0.359 1.00 0.00 H new ATOM 0 HA ARG A 9 4.524 -2.412 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.366 -0.438 -1.198 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.941 -0.689 -1.924 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.351 -3.090 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.794 -2.888 -1.654 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.408 -2.771 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.233 -1.139 -3.386 1.00 0.00 H new ATOM 0 HE ARG A 9 3.188 -0.474 -4.593 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.900 -3.972 -4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.217 -4.249 -5.546 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.819 -0.812 -6.007 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.311 -2.448 -6.460 1.00 0.00 H new ATOM 117 N HIS A 10 2.934 -0.255 1.532 1.00 0.00 N ATOM 118 CA HIS A 10 2.969 0.757 2.646 1.00 0.00 C ATOM 119 C HIS A 10 1.874 1.812 2.433 1.00 0.00 C ATOM 120 O HIS A 10 2.120 3.004 2.433 1.00 0.00 O ATOM 121 CB HIS A 10 4.362 1.492 2.722 1.00 0.00 C ATOM 122 CG HIS A 10 4.759 2.074 1.350 1.00 0.00 C ATOM 123 ND1 HIS A 10 3.959 2.270 0.353 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.990 2.498 0.883 1.00 0.00 C ATOM 125 CE1 HIS A 10 4.617 2.767 -0.646 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.885 2.926 -0.360 1.00 0.00 N ATOM 0 H HIS A 10 1.987 -0.424 1.192 1.00 0.00 H new ATOM 0 HA HIS A 10 2.804 0.217 3.578 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.314 2.293 3.460 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.127 0.793 3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.906 2.481 1.455 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.174 3.019 -1.598 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.622 3.296 -0.960 1.00 0.00 H new ATOM 134 N TYR A 11 0.672 1.328 2.255 1.00 0.00 N ATOM 135 CA TYR A 11 -0.489 2.230 2.038 1.00 0.00 C ATOM 136 C TYR A 11 -0.702 3.119 3.279 1.00 0.00 C ATOM 137 O TYR A 11 -0.243 2.788 4.356 1.00 0.00 O ATOM 138 CB TYR A 11 -1.734 1.384 1.779 1.00 0.00 C ATOM 139 CG TYR A 11 -1.452 0.325 0.704 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.573 0.665 -0.624 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.078 -0.966 1.031 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.329 -0.253 -1.620 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.834 -1.881 0.031 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.957 -1.536 -1.295 1.00 0.00 C ATOM 145 OH TYR A 11 -0.716 -2.468 -2.284 1.00 0.00 O ATOM 0 H TYR A 11 0.447 0.333 2.251 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.300 2.873 1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.049 0.898 2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.556 2.025 1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.865 1.670 -0.889 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.978 -1.255 2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.430 0.034 -2.656 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.541 -2.887 0.292 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.463 -3.322 -1.874 1.00 0.00 H new ATOM 155 N SER A 12 -1.394 4.213 3.088 1.00 0.00 N ATOM 156 CA SER A 12 -1.667 5.168 4.214 1.00 0.00 C ATOM 157 C SER A 12 -3.140 5.586 4.238 1.00 0.00 C ATOM 158 O SER A 12 -3.682 6.019 3.241 1.00 0.00 O ATOM 159 CB SER A 12 -0.768 6.405 4.035 1.00 0.00 C ATOM 160 OG SER A 12 -1.063 7.229 5.156 1.00 0.00 O ATOM 0 H SER A 12 -1.788 4.492 2.190 1.00 0.00 H new ATOM 0 HA SER A 12 -1.448 4.677 5.162 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.286 6.129 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.983 6.919 3.098 1.00 0.00 H new ATOM 0 HG SER A 12 -0.522 8.045 5.113 1.00 0.00 H new ATOM 166 N CYS A 13 -3.734 5.440 5.394 1.00 0.00 N ATOM 167 CA CYS A 13 -5.160 5.791 5.599 1.00 0.00 C ATOM 168 C CYS A 13 -5.406 7.301 5.458 1.00 0.00 C ATOM 169 O CYS A 13 -6.523 7.755 5.308 1.00 0.00 O ATOM 170 CB CYS A 13 -5.572 5.314 7.001 1.00 0.00 C ATOM 171 SG CYS A 13 -5.173 3.643 7.565 1.00 0.00 S ATOM 0 H CYS A 13 -3.269 5.080 6.227 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.760 5.301 4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.132 6.007 7.717 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.654 5.426 7.072 1.00 0.00 H new HETATM 176 N NH2 A 14 -4.388 8.115 5.505 1.00 0.00 N TER 179 NH2 A 14