USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 Single : A 1 ILE N :NH3+ -121:sc= -0.554 (180deg=-1.13) USER MOD Single : A 4 ASN : amide:sc=-0.00443 X(o=-0.0044,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.15) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.212 0.152 -0.008 1.00 1.14 N ATOM 2 CA ILE A 1 2.711 -0.019 -1.366 1.00 14.30 C ATOM 3 C ILE A 1 2.384 1.195 -2.229 1.00 61.05 C ATOM 4 O ILE A 1 1.987 1.059 -3.388 1.00 62.34 O ATOM 5 CB ILE A 1 2.121 -1.279 -2.029 1.00 43.05 C ATOM 6 CG1 ILE A 1 0.594 -1.195 -2.065 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.571 -2.528 -1.285 1.00 63.22 C ATOM 8 CD1 ILE A 1 0.025 -1.125 -3.464 1.00 71.50 C ATOM 0 H1 ILE A 1 3.004 0.094 0.663 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.753 1.081 0.079 1.00 1.14 H new ATOM 0 H3 ILE A 1 1.522 -0.597 0.205 1.00 1.14 H new ATOM 0 HA ILE A 1 3.793 -0.129 -1.292 1.00 14.30 H new ATOM 0 HB ILE A 1 2.487 -1.338 -3.054 1.00 43.05 H new ATOM 0 HG12 ILE A 1 0.178 -2.065 -1.556 1.00 11.04 H new ATOM 0 HG13 ILE A 1 0.273 -0.315 -1.507 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.147 -3.410 -1.765 1.00 63.22 H new ATOM 0 HG22 ILE A 1 3.659 -2.592 -1.306 1.00 63.22 H new ATOM 0 HG23 ILE A 1 2.230 -2.478 -0.251 1.00 63.22 H new ATOM 0 HD11 ILE A 1 -1.062 -1.067 -3.412 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.412 -0.240 -3.970 1.00 71.50 H new ATOM 0 HD13 ILE A 1 0.315 -2.017 -4.020 1.00 71.50 H new ATOM 20 N CYS A 2 2.555 2.383 -1.659 1.00 13.51 N ATOM 21 CA CYS A 2 2.280 3.622 -2.375 1.00 21.12 C ATOM 22 C CYS A 2 3.227 3.788 -3.559 1.00 62.32 C ATOM 23 O CYS A 2 4.437 3.941 -3.385 1.00 1.20 O ATOM 24 CB CYS A 2 2.411 4.820 -1.431 1.00 22.33 C ATOM 25 SG CYS A 2 1.791 6.386 -2.128 1.00 31.11 S ATOM 0 H CYS A 2 2.883 2.513 -0.702 1.00 13.51 H new ATOM 0 HA CYS A 2 1.259 3.575 -2.753 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.869 4.605 -0.510 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.460 4.944 -1.162 1.00 22.33 H new ATOM 30 N CYS A 3 2.669 3.758 -4.765 1.00 74.24 N ATOM 31 CA CYS A 3 3.463 3.903 -5.979 1.00 62.44 C ATOM 32 C CYS A 3 3.176 5.240 -6.658 1.00 75.43 C ATOM 33 O CYS A 3 3.228 5.350 -7.882 1.00 43.11 O ATOM 34 CB CYS A 3 3.169 2.755 -6.946 1.00 42.32 C ATOM 35 SG CYS A 3 1.469 2.751 -7.602 1.00 25.22 S ATOM 0 H CYS A 3 1.670 3.635 -4.927 1.00 74.24 H new ATOM 0 HA CYS A 3 4.516 3.874 -5.701 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.869 2.809 -7.780 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.353 1.809 -6.436 1.00 42.32 H new ATOM 40 N ASN A 4 2.876 6.254 -5.853 1.00 45.11 N ATOM 41 CA ASN A 4 2.582 7.584 -6.374 1.00 62.00 C ATOM 42 C ASN A 4 3.863 8.387 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.913 8.075 -6.007 1.00 42.42 O ATOM 44 CB ASN A 4 1.637 8.329 -5.429 1.00 1.22 C ATOM 45 CG ASN A 4 0.178 8.092 -5.764 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.556 9.025 -6.089 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.251 6.837 -5.685 1.00 5.23 N ATOM 0 H ASN A 4 2.830 6.180 -4.837 1.00 45.11 H new ATOM 0 HA ASN A 4 2.097 7.468 -7.343 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.828 8.011 -4.404 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.849 9.397 -5.476 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.224 6.616 -5.898 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.392 6.094 -5.411 1.00 5.23 H new ATOM 54 N PRO A 5 3.778 9.449 -7.384 1.00 42.30 N ATOM 55 CA PRO A 5 4.922 10.321 -7.671 1.00 2.01 C ATOM 56 C PRO A 5 5.329 11.158 -6.464 1.00 61.25 C ATOM 57 O PRO A 5 6.503 11.483 -6.290 1.00 43.04 O ATOM 58 CB PRO A 5 4.406 11.222 -8.797 1.00 63.32 C ATOM 59 CG PRO A 5 2.928 11.237 -8.623 1.00 4.15 C ATOM 60 CD PRO A 5 2.559 9.881 -8.088 1.00 44.44 C ATOM 0 HA PRO A 5 5.813 9.752 -7.936 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.823 12.226 -8.723 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.685 10.832 -9.776 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.625 12.024 -7.933 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.426 11.432 -9.570 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.703 9.934 -7.415 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.292 9.192 -8.889 1.00 44.44 H new ATOM 68 N ALA A 6 4.352 11.503 -5.631 1.00 74.14 N ATOM 69 CA ALA A 6 4.611 12.301 -4.438 1.00 74.14 C ATOM 70 C ALA A 6 5.151 11.434 -3.305 1.00 31.40 C ATOM 71 O ALA A 6 5.950 11.890 -2.488 1.00 54.31 O ATOM 72 CB ALA A 6 3.343 13.018 -3.998 1.00 60.01 C ATOM 0 H ALA A 6 3.374 11.243 -5.760 1.00 74.14 H new ATOM 0 HA ALA A 6 5.369 13.044 -4.685 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.550 13.610 -3.107 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.000 13.674 -4.798 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.569 12.284 -3.774 1.00 60.01 H new ATOM 78 N CYS A 7 4.708 10.182 -3.261 1.00 72.21 N ATOM 79 CA CYS A 7 5.144 9.251 -2.228 1.00 63.12 C ATOM 80 C CYS A 7 6.635 8.955 -2.359 1.00 45.43 C ATOM 81 O CYS A 7 7.316 8.695 -1.368 1.00 34.30 O ATOM 82 CB CYS A 7 4.345 7.949 -2.314 1.00 12.42 C ATOM 83 SG CYS A 7 2.931 7.868 -1.169 1.00 64.43 S ATOM 0 H CYS A 7 4.046 9.789 -3.930 1.00 72.21 H new ATOM 0 HA CYS A 7 4.966 9.714 -1.257 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.981 7.825 -3.334 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.012 7.112 -2.110 1.00 12.42 H new ATOM 88 N GLY A 8 7.136 8.995 -3.590 1.00 13.31 N ATOM 89 CA GLY A 8 8.543 8.730 -3.828 1.00 65.02 C ATOM 90 C GLY A 8 8.799 8.158 -5.208 1.00 43.52 C ATOM 91 O GLY A 8 7.942 8.199 -6.090 1.00 15.23 O ATOM 0 H GLY A 8 6.592 9.206 -4.427 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.109 9.654 -3.710 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.911 8.033 -3.075 1.00 65.02 H new ATOM 95 N PRO A 9 10.007 7.609 -5.410 1.00 54.12 N ATOM 96 CA PRO A 9 10.402 7.017 -6.692 1.00 64.34 C ATOM 97 C PRO A 9 9.655 5.721 -6.987 1.00 13.24 C ATOM 98 O PRO A 9 8.713 5.363 -6.281 1.00 40.04 O ATOM 99 CB PRO A 9 11.897 6.743 -6.510 1.00 55.01 C ATOM 100 CG PRO A 9 12.079 6.599 -5.038 1.00 74.23 C ATOM 101 CD PRO A 9 11.078 7.525 -4.405 1.00 42.12 C ATOM 0 HA PRO A 9 10.174 7.674 -7.532 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.201 5.838 -7.037 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.500 7.560 -6.906 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.912 5.569 -4.723 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.095 6.862 -4.743 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.710 7.131 -3.458 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.511 8.503 -4.197 1.00 42.12 H new ATOM 109 N ASN A 10 10.083 5.020 -8.032 1.00 41.13 N ATOM 110 CA ASN A 10 9.454 3.763 -8.420 1.00 74.12 C ATOM 111 C ASN A 10 9.365 2.810 -7.230 1.00 52.11 C ATOM 112 O ASN A 10 10.326 2.648 -6.478 1.00 61.40 O ATOM 113 CB ASN A 10 10.238 3.105 -9.556 1.00 44.45 C ATOM 114 CG ASN A 10 11.531 2.472 -9.076 1.00 2.14 C ATOM 115 OD1 ASN A 10 11.604 1.259 -8.877 1.00 71.44 O ATOM 116 ND2 ASN A 10 12.558 3.293 -8.889 1.00 25.43 N ATOM 0 H ASN A 10 10.863 5.302 -8.626 1.00 41.13 H new ATOM 0 HA ASN A 10 8.444 3.982 -8.765 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.617 2.344 -10.029 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.463 3.851 -10.318 1.00 44.45 H new ATOM 0 HD21 ASN A 10 13.453 2.925 -8.568 1.00 25.43 H new ATOM 0 HD22 ASN A 10 12.451 4.292 -9.067 1.00 25.43 H new ATOM 123 N TYR A 11 8.205 2.183 -7.069 1.00 23.51 N ATOM 124 CA TYR A 11 7.990 1.249 -5.971 1.00 21.13 C ATOM 125 C TYR A 11 7.191 0.035 -6.438 1.00 1.03 C ATOM 126 O TYR A 11 6.689 0.003 -7.560 1.00 53.40 O ATOM 127 CB TYR A 11 7.258 1.941 -4.819 1.00 73.40 C ATOM 128 CG TYR A 11 7.575 1.356 -3.462 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.568 0.849 -2.649 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.882 1.310 -2.991 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.853 0.314 -1.408 1.00 31.31 C ATOM 132 CE2 TYR A 11 9.177 0.776 -1.752 1.00 45.15 C ATOM 133 CZ TYR A 11 8.159 0.281 -0.964 1.00 62.35 C ATOM 134 OH TYR A 11 8.447 -0.252 0.272 1.00 62.52 O ATOM 0 H TYR A 11 7.400 2.305 -7.684 1.00 23.51 H new ATOM 0 HA TYR A 11 8.965 0.909 -5.621 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.518 3.000 -4.819 1.00 73.40 H new ATOM 0 HB3 TYR A 11 6.184 1.876 -4.991 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.545 0.874 -2.994 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.681 1.699 -3.605 1.00 50.43 H new ATOM 0 HE1 TYR A 11 6.059 -0.076 -0.789 1.00 31.31 H new ATOM 0 HE2 TYR A 11 10.198 0.746 -1.402 1.00 45.15 H new ATOM 0 HH TYR A 11 9.412 -0.201 0.434 1.00 62.52 H new ATOM 144 N GLY A 12 7.079 -0.963 -5.566 1.00 34.32 N ATOM 145 CA GLY A 12 6.341 -2.165 -5.906 1.00 55.53 C ATOM 146 C GLY A 12 4.845 -1.996 -5.732 1.00 15.22 C ATOM 147 O GLY A 12 4.262 -2.506 -4.773 1.00 31.41 O ATOM 0 H GLY A 12 7.486 -0.960 -4.631 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.555 -2.439 -6.939 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.686 -2.988 -5.280 1.00 55.53 H new ATOM 151 N CYS A 13 4.220 -1.277 -6.658 1.00 54.31 N ATOM 152 CA CYS A 13 2.783 -1.039 -6.602 1.00 75.24 C ATOM 153 C CYS A 13 2.015 -2.357 -6.557 1.00 21.12 C ATOM 154 O CYS A 13 1.971 -3.095 -7.541 1.00 43.05 O ATOM 155 CB CYS A 13 2.334 -0.216 -7.812 1.00 11.42 C ATOM 156 SG CYS A 13 0.885 0.842 -7.493 1.00 72.53 S ATOM 0 H CYS A 13 4.687 -0.849 -7.457 1.00 54.31 H new ATOM 0 HA CYS A 13 2.567 -0.481 -5.691 1.00 75.24 H new ATOM 0 HB2 CYS A 13 3.163 0.411 -8.140 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.102 -0.894 -8.634 1.00 11.42 H new TER 161 CYS A 13