USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 hydrogens (9 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 12 HYP HD1 : A 12 HYP OD1 : A 12 HYP CG :(short bond) USER MOD NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -110:sc= 0.0411 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.587 -0.125 0.327 1.00 5.13 N ATOM 2 CA CYS A 1 2.302 -0.122 -0.943 1.00 43.13 C ATOM 3 C CYS A 1 2.524 1.304 -1.439 1.00 50.14 C ATOM 4 O CYS A 1 1.732 2.203 -1.153 1.00 63.15 O ATOM 5 CB CYS A 1 1.527 -0.923 -1.991 1.00 35.13 C ATOM 6 SG CYS A 1 0.010 -0.104 -2.581 1.00 2.34 S ATOM 0 H1 CYS A 1 2.230 -0.428 1.086 1.00 5.13 H new ATOM 0 H2 CYS A 1 1.238 0.833 0.531 1.00 5.13 H new ATOM 0 H3 CYS A 1 0.783 -0.782 0.271 1.00 5.13 H new ATOM 0 HA CYS A 1 3.274 -0.589 -0.785 1.00 43.13 H new ATOM 0 HB2 CYS A 1 2.180 -1.113 -2.843 1.00 35.13 H new ATOM 0 HB3 CYS A 1 1.263 -1.893 -1.569 1.00 35.13 H new ATOM 11 N CYS A 2 3.606 1.504 -2.184 1.00 71.25 N ATOM 12 CA CYS A 2 3.933 2.819 -2.721 1.00 4.20 C ATOM 13 C CYS A 2 3.847 2.822 -4.245 1.00 5.15 C ATOM 14 O CYS A 2 4.089 1.803 -4.892 1.00 51.20 O ATOM 15 CB CYS A 2 5.336 3.239 -2.278 1.00 2.14 C ATOM 16 SG CYS A 2 5.762 2.734 -0.580 1.00 31.50 S ATOM 0 H CYS A 2 4.272 0.771 -2.430 1.00 71.25 H new ATOM 0 HA CYS A 2 3.207 3.533 -2.332 1.00 4.20 H new ATOM 0 HB2 CYS A 2 6.066 2.812 -2.966 1.00 2.14 H new ATOM 0 HB3 CYS A 2 5.421 4.323 -2.355 1.00 2.14 H new ATOM 21 N ARG A 3 3.502 3.974 -4.810 1.00 2.20 N ATOM 22 CA ARG A 3 3.383 4.110 -6.257 1.00 24.13 C ATOM 23 C ARG A 3 4.693 4.603 -6.866 1.00 14.22 C ATOM 24 O ARG A 3 5.323 3.903 -7.659 1.00 42.44 O ATOM 25 CB ARG A 3 2.249 5.075 -6.608 1.00 64.44 C ATOM 26 CG ARG A 3 0.866 4.526 -6.300 1.00 12.53 C ATOM 27 CD ARG A 3 -0.106 4.792 -7.439 1.00 44.02 C ATOM 28 NE ARG A 3 -1.427 4.229 -7.175 1.00 22.24 N ATOM 29 CZ ARG A 3 -2.481 4.428 -7.958 1.00 10.42 C ATOM 30 NH1 ARG A 3 -2.369 5.173 -9.049 1.00 1.21 N ATOM 31 NH2 ARG A 3 -3.650 3.882 -7.650 1.00 75.02 N ATOM 0 H ARG A 3 3.300 4.827 -4.288 1.00 2.20 H new ATOM 0 HA ARG A 3 3.156 3.128 -6.672 1.00 24.13 H new ATOM 0 HB2 ARG A 3 2.392 6.006 -6.059 1.00 64.44 H new ATOM 0 HB3 ARG A 3 2.306 5.319 -7.669 1.00 64.44 H new ATOM 0 HG2 ARG A 3 0.931 3.453 -6.119 1.00 12.53 H new ATOM 0 HG3 ARG A 3 0.488 4.981 -5.384 1.00 12.53 H new ATOM 0 HD2 ARG A 3 -0.195 5.867 -7.596 1.00 44.02 H new ATOM 0 HD3 ARG A 3 0.291 4.367 -8.361 1.00 44.02 H new ATOM 0 HE ARG A 3 -1.547 3.651 -6.343 1.00 22.24 H new ATOM 0 HH11 ARG A 3 -1.472 5.595 -9.289 1.00 1.21 H new ATOM 0 HH12 ARG A 3 -3.180 5.324 -9.649 1.00 1.21 H new ATOM 0 HH21 ARG A 3 -3.740 3.309 -6.811 1.00 75.02 H new ATOM 0 HH22 ARG A 3 -4.459 4.035 -8.252 1.00 75.02 H new ATOM 45 N LEU A 4 5.095 5.812 -6.490 1.00 24.02 N ATOM 46 CA LEU A 4 6.330 6.400 -6.999 1.00 75.11 C ATOM 47 C LEU A 4 7.502 6.090 -6.075 1.00 25.43 C ATOM 48 O LEU A 4 8.617 5.839 -6.533 1.00 31.04 O ATOM 49 CB LEU A 4 6.172 7.914 -7.151 1.00 33.12 C ATOM 50 CG LEU A 4 5.643 8.402 -8.500 1.00 32.30 C ATOM 51 CD1 LEU A 4 4.360 7.672 -8.866 1.00 15.13 C ATOM 52 CD2 LEU A 4 5.413 9.906 -8.471 1.00 25.23 C ATOM 0 H LEU A 4 4.585 6.404 -5.835 1.00 24.02 H new ATOM 0 HA LEU A 4 6.536 5.962 -7.976 1.00 75.11 H new ATOM 0 HB2 LEU A 4 5.500 8.269 -6.370 1.00 33.12 H new ATOM 0 HB3 LEU A 4 7.141 8.380 -6.973 1.00 33.12 H new ATOM 0 HG LEU A 4 6.391 8.184 -9.262 1.00 32.30 H new ATOM 0 HD11 LEU A 4 3.998 8.032 -9.829 1.00 15.13 H new ATOM 0 HD12 LEU A 4 4.556 6.602 -8.929 1.00 15.13 H new ATOM 0 HD13 LEU A 4 3.605 7.858 -8.102 1.00 15.13 H new ATOM 0 HD21 LEU A 4 5.037 10.235 -9.440 1.00 25.23 H new ATOM 0 HD22 LEU A 4 4.684 10.148 -7.697 1.00 25.23 H new ATOM 0 HD23 LEU A 4 6.353 10.414 -8.255 1.00 25.23 H new ATOM 64 N ALA A 5 7.243 6.106 -4.771 1.00 54.25 N ATOM 65 CA ALA A 5 8.276 5.822 -3.783 1.00 15.41 C ATOM 66 C ALA A 5 8.528 4.323 -3.668 1.00 63.00 C ATOM 67 O ALA A 5 9.350 3.881 -2.864 1.00 13.20 O ATOM 68 CB ALA A 5 7.884 6.399 -2.430 1.00 61.23 C ATOM 0 H ALA A 5 6.326 6.313 -4.375 1.00 54.25 H new ATOM 0 HA ALA A 5 9.201 6.295 -4.114 1.00 15.41 H new ATOM 0 HB1 ALA A 5 8.664 6.180 -1.701 1.00 61.23 H new ATOM 0 HB2 ALA A 5 7.761 7.479 -2.517 1.00 61.23 H new ATOM 0 HB3 ALA A 5 6.945 5.952 -2.102 1.00 61.23 H new ATOM 74 N CYS A 6 7.817 3.544 -4.476 1.00 51.12 N ATOM 75 CA CYS A 6 7.963 2.094 -4.465 1.00 32.41 C ATOM 76 C CYS A 6 9.412 1.691 -4.723 1.00 72.41 C ATOM 77 O CYS A 6 9.834 0.591 -4.369 1.00 31.22 O ATOM 78 CB CYS A 6 7.050 1.460 -5.517 1.00 45.21 C ATOM 79 SG CYS A 6 7.845 1.211 -7.137 1.00 50.44 S ATOM 0 H CYS A 6 7.133 3.893 -5.147 1.00 51.12 H new ATOM 0 HA CYS A 6 7.674 1.732 -3.478 1.00 32.41 H new ATOM 0 HB2 CYS A 6 6.698 0.498 -5.145 1.00 45.21 H new ATOM 0 HB3 CYS A 6 6.171 2.092 -5.648 1.00 45.21 H new ATOM 84 N GLY A 7 10.169 2.591 -5.343 1.00 61.54 N ATOM 85 CA GLY A 7 11.562 2.311 -5.639 1.00 22.24 C ATOM 86 C GLY A 7 12.458 2.489 -4.429 1.00 22.40 C ATOM 87 O GLY A 7 13.613 2.060 -4.434 1.00 30.01 O ATOM 0 H GLY A 7 9.843 3.509 -5.646 1.00 61.54 H new ATOM 0 HA2 GLY A 7 11.654 1.290 -6.008 1.00 22.24 H new ATOM 0 HA3 GLY A 7 11.900 2.971 -6.438 1.00 22.24 H new ATOM 91 N LEU A 8 11.927 3.124 -3.390 1.00 24.20 N ATOM 92 CA LEU A 8 12.688 3.359 -2.167 1.00 53.34 C ATOM 93 C LEU A 8 12.502 2.211 -1.181 1.00 13.03 C ATOM 94 O LEU A 8 12.038 2.412 -0.059 1.00 60.21 O ATOM 95 CB LEU A 8 12.256 4.677 -1.521 1.00 63.01 C ATOM 96 CG LEU A 8 12.867 5.947 -2.114 1.00 44.11 C ATOM 97 CD1 LEU A 8 11.869 7.093 -2.066 1.00 34.22 C ATOM 98 CD2 LEU A 8 14.145 6.319 -1.376 1.00 11.23 C ATOM 0 H LEU A 8 10.973 3.485 -3.369 1.00 24.20 H new ATOM 0 HA LEU A 8 13.744 3.419 -2.430 1.00 53.34 H new ATOM 0 HB2 LEU A 8 11.171 4.754 -1.590 1.00 63.01 H new ATOM 0 HB3 LEU A 8 12.506 4.638 -0.461 1.00 63.01 H new ATOM 0 HG LEU A 8 13.117 5.754 -3.157 1.00 44.11 H new ATOM 0 HD11 LEU A 8 12.322 7.988 -2.492 1.00 34.22 H new ATOM 0 HD12 LEU A 8 10.981 6.827 -2.640 1.00 34.22 H new ATOM 0 HD13 LEU A 8 11.587 7.287 -1.031 1.00 34.22 H new ATOM 0 HD21 LEU A 8 14.566 7.225 -1.812 1.00 11.23 H new ATOM 0 HD22 LEU A 8 13.920 6.493 -0.324 1.00 11.23 H new ATOM 0 HD23 LEU A 8 14.866 5.506 -1.463 1.00 11.23 H new ATOM 110 N GLY A 9 12.869 1.006 -1.607 1.00 2.15 N ATOM 111 CA GLY A 9 12.737 -0.156 -0.748 1.00 22.23 C ATOM 112 C GLY A 9 11.292 -0.466 -0.409 1.00 64.14 C ATOM 113 O GLY A 9 10.998 -0.997 0.662 1.00 12.40 O ATOM 0 H GLY A 9 13.255 0.814 -2.531 1.00 2.15 H new ATOM 0 HA2 GLY A 9 13.185 -1.020 -1.239 1.00 22.23 H new ATOM 0 HA3 GLY A 9 13.295 0.012 0.173 1.00 22.23 H new ATOM 117 N CYS A 10 10.388 -0.133 -1.324 1.00 72.10 N ATOM 118 CA CYS A 10 8.965 -0.377 -1.117 1.00 43.44 C ATOM 119 C CYS A 10 8.356 -1.093 -2.319 1.00 31.11 C ATOM 120 O CYS A 10 7.825 -0.458 -3.231 1.00 21.12 O ATOM 121 CB CYS A 10 8.231 0.943 -0.870 1.00 63.14 C ATOM 122 SG CYS A 10 6.419 0.780 -0.779 1.00 62.10 S ATOM 0 H CYS A 10 10.615 0.306 -2.216 1.00 72.10 H new ATOM 0 HA CYS A 10 8.854 -1.016 -0.241 1.00 43.44 H new ATOM 0 HB2 CYS A 10 8.593 1.379 0.061 1.00 63.14 H new ATOM 0 HB3 CYS A 10 8.483 1.641 -1.668 1.00 63.14 H new ATOM 127 N HIS A 11 8.436 -2.420 -2.313 1.00 31.02 N ATOM 128 CA HIS A 11 7.892 -3.224 -3.401 1.00 54.24 C ATOM 129 C HIS A 11 7.157 -4.446 -2.859 1.00 71.25 C ATOM 130 O HIS A 11 7.339 -4.852 -1.711 1.00 44.15 O ATOM 131 CB HIS A 11 9.010 -3.664 -4.347 1.00 33.02 C ATOM 132 CG HIS A 11 10.353 -3.743 -3.690 1.00 22.43 C ATOM 133 ND1 HIS A 11 11.312 -2.761 -3.817 1.00 4.02 N ATOM 134 CD2 HIS A 11 10.895 -4.695 -2.895 1.00 30.45 C ATOM 135 CE1 HIS A 11 12.387 -3.106 -3.130 1.00 33.03 C ATOM 136 NE2 HIS A 11 12.159 -4.276 -2.560 1.00 40.22 N ATOM 0 H HIS A 11 8.872 -2.961 -1.567 1.00 31.02 H new ATOM 0 HA HIS A 11 7.181 -2.610 -3.953 1.00 54.24 H new ATOM 0 HB2 HIS A 11 8.760 -4.640 -4.763 1.00 33.02 H new ATOM 0 HB3 HIS A 11 9.064 -2.966 -5.182 1.00 33.02 H new ATOM 0 HD2 HIS A 11 10.421 -5.614 -2.582 1.00 30.45 H new ATOM 0 HE1 HIS A 11 13.297 -2.530 -3.048 1.00 33.03 H new ATOM 0 HE2 HIS A 11 12.815 -4.785 -1.968 1.00 40.22 H new HETATM 144 N HYP A 12 6.305 -5.048 -3.703 1.00 41.42 N HETATM 145 CA HYP A 12 6.079 -4.573 -5.072 1.00 22.33 C HETATM 146 C HYP A 12 5.332 -3.245 -5.109 1.00 14.22 C HETATM 147 O HYP A 12 4.794 -2.795 -4.096 1.00 42.45 O HETATM 148 CB HYP A 12 5.229 -5.683 -5.696 1.00 3.21 C HETATM 149 CG HYP A 12 4.540 -6.326 -4.543 1.00 32.14 C HETATM 150 CD HYP A 12 5.496 -6.237 -3.386 1.00 5.31 C HETATM 151 OD1 HYP A 12 4.326 -7.359 -4.773 1.00 25.51 O HETATM 0 HD23 HYP A 12 6.112 -7.132 -3.304 1.00 5.31 H new HETATM 0 HD22 HYP A 12 4.970 -6.124 -2.438 1.00 5.31 H new HETATM 0 HG HYP A 12 3.593 -5.836 -4.314 1.00 32.14 H new HETATM 0 HB3 HYP A 12 4.512 -5.278 -6.410 1.00 3.21 H new HETATM 0 HB2 HYP A 12 5.848 -6.399 -6.237 1.00 3.21 H new HETATM 0 HA HYP A 12 7.015 -4.387 -5.599 1.00 22.33 H new ATOM 159 N CYS A 13 5.300 -2.621 -6.282 1.00 25.22 N ATOM 160 CA CYS A 13 4.619 -1.344 -6.452 1.00 14.15 C ATOM 161 C CYS A 13 3.159 -1.554 -6.844 1.00 21.30 C ATOM 162 O CYS A 13 2.827 -2.565 -7.476 1.00 73.10 O ATOM 163 CB CYS A 13 5.327 -0.501 -7.514 1.00 3.14 C ATOM 164 SG CYS A 13 7.132 -0.741 -7.571 1.00 3.55 S ATOM 0 H CYS A 13 5.739 -2.980 -7.130 1.00 25.22 H new ATOM 0 HA CYS A 13 4.649 -0.816 -5.499 1.00 14.15 H new ATOM 0 HB2 CYS A 13 4.908 -0.740 -8.491 1.00 3.14 H new ATOM 0 HB3 CYS A 13 5.117 0.552 -7.326 1.00 3.14 H new ATOM 169 N CYS A 14 2.310 -0.606 -6.469 1.00 55.21 N ATOM 170 CA CYS A 14 0.878 -0.701 -6.762 1.00 24.20 C ATOM 171 C CYS A 14 0.594 0.017 -8.090 1.00 23.22 C ATOM 172 O CYS A 14 1.014 1.156 -8.307 1.00 1.35 O ATOM 173 CB CYS A 14 0.087 -0.043 -5.625 1.00 70.04 C ATOM 174 SG CYS A 14 -0.400 -1.193 -4.283 1.00 25.24 S ATOM 0 H CYS A 14 2.583 0.236 -5.963 1.00 55.21 H new ATOM 0 HA CYS A 14 0.577 -1.745 -6.846 1.00 24.20 H new ATOM 0 HB2 CYS A 14 0.686 0.761 -5.199 1.00 70.04 H new ATOM 0 HB3 CYS A 14 -0.811 0.414 -6.040 1.00 70.04 H new HETATM 179 N NH2 A 15 -0.141 -0.676 -8.954 1.00 1.41 N TER 182 NH2 A 15