USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 hydrogens (3 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 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.124 (180deg=-0.0627) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.213 K(o=0.09,f=-10!) USER MOD Single : A 2 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00921) USER MOD Single : A 6 SER OG : rot 75:sc= 0.109 USER MOD Single : A 7 ASN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.804 -1.955 1.148 1.00 0.00 N ATOM 2 CA GLY A 1 -7.059 -3.130 1.516 1.00 0.00 C ATOM 3 C GLY A 1 -5.781 -3.288 0.731 1.00 0.00 C ATOM 4 O GLY A 1 -4.847 -3.971 1.193 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.671 -1.900 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.823 -3.085 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.683 -4.011 1.365 1.00 0.00 H new ATOM 8 N LYS A 2 -5.720 -2.652 -0.435 1.00 0.00 N ATOM 9 CA LYS A 2 -4.565 -2.764 -1.311 1.00 0.00 C ATOM 10 C LYS A 2 -3.335 -2.161 -0.651 1.00 0.00 C ATOM 11 O LYS A 2 -3.304 -0.977 -0.335 1.00 0.00 O ATOM 12 CB LYS A 2 -4.836 -2.115 -2.679 1.00 0.00 C ATOM 13 CG LYS A 2 -3.758 -2.381 -3.723 1.00 0.00 C ATOM 14 CD LYS A 2 -4.105 -1.761 -5.065 1.00 0.00 C ATOM 15 CE LYS A 2 -3.113 -2.167 -6.152 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.731 -1.702 -5.881 1.00 0.00 N ATOM 0 H LYS A 2 -6.462 -2.052 -0.794 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.374 -3.823 -1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.791 -2.479 -3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.937 -1.038 -2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.807 -1.980 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.626 -3.456 -3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.110 -2.067 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.117 -0.675 -4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.112 -3.253 -6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.445 -1.763 -7.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.114 -1.963 -6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.729 -0.668 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.379 -2.148 -5.010 1.00 0.00 H new ATOM 30 N ALA A 3 -2.355 -2.983 -0.430 1.00 0.00 N ATOM 31 CA ALA A 3 -1.130 -2.609 0.231 1.00 0.00 C ATOM 32 C ALA A 3 0.055 -3.225 -0.412 1.00 0.00 C ATOM 33 O ALA A 3 0.001 -4.363 -0.860 1.00 0.00 O ATOM 34 CB ALA A 3 -1.176 -2.983 1.720 1.00 0.00 C ATOM 0 H ALA A 3 -2.381 -3.963 -0.711 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.035 -1.527 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.241 -2.691 2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.006 -2.464 2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.314 -4.060 1.821 1.00 0.00 H new ATOM 39 N LEU A 4 1.092 -2.451 -0.542 1.00 0.00 N ATOM 40 CA LEU A 4 2.347 -2.956 -0.979 1.00 0.00 C ATOM 41 C LEU A 4 3.357 -2.527 0.030 1.00 0.00 C ATOM 42 O LEU A 4 3.525 -1.320 0.273 1.00 0.00 O ATOM 43 CB LEU A 4 2.733 -2.440 -2.365 1.00 0.00 C ATOM 44 CG LEU A 4 4.080 -2.947 -2.908 1.00 0.00 C ATOM 45 CD1 LEU A 4 4.060 -4.455 -3.120 1.00 0.00 C ATOM 46 CD2 LEU A 4 4.451 -2.228 -4.188 1.00 0.00 C ATOM 0 H LEU A 4 1.085 -1.450 -0.346 1.00 0.00 H new ATOM 0 HA LEU A 4 2.295 -4.041 -1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.949 -2.719 -3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.760 -1.351 -2.334 1.00 0.00 H new ATOM 0 HG LEU A 4 4.842 -2.727 -2.160 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.026 -4.781 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.860 -4.953 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.280 -4.711 -3.836 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.407 -2.604 -4.552 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.682 -2.403 -4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.532 -1.158 -3.994 1.00 0.00 H new ATOM 58 N PHE A 5 3.984 -3.477 0.656 1.00 0.00 N ATOM 59 CA PHE A 5 4.959 -3.174 1.660 1.00 0.00 C ATOM 60 C PHE A 5 6.312 -2.899 1.065 1.00 0.00 C ATOM 61 O PHE A 5 7.195 -3.764 0.994 1.00 0.00 O ATOM 62 CB PHE A 5 4.997 -4.205 2.780 1.00 0.00 C ATOM 63 CG PHE A 5 3.752 -4.189 3.623 1.00 0.00 C ATOM 64 CD1 PHE A 5 2.673 -4.993 3.313 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.662 -3.357 4.725 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.530 -4.971 4.081 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.522 -3.332 5.498 1.00 0.00 C ATOM 68 CZ PHE A 5 1.456 -4.140 5.175 1.00 0.00 C ATOM 0 H PHE A 5 3.837 -4.472 0.488 1.00 0.00 H new ATOM 0 HA PHE A 5 4.638 -2.247 2.135 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.128 -5.198 2.350 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.863 -4.016 3.414 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.726 -5.648 2.456 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.495 -2.720 4.982 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.694 -5.605 3.825 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.465 -2.679 6.356 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.562 -4.122 5.780 1.00 0.00 H new ATOM 78 N SER A 6 6.406 -1.735 0.536 1.00 0.00 N ATOM 79 CA SER A 6 7.579 -1.200 -0.019 1.00 0.00 C ATOM 80 C SER A 6 8.101 -0.128 0.940 1.00 0.00 C ATOM 81 O SER A 6 7.753 -0.134 2.132 1.00 0.00 O ATOM 82 CB SER A 6 7.189 -0.620 -1.374 1.00 0.00 C ATOM 83 OG SER A 6 5.986 0.130 -1.251 1.00 0.00 O ATOM 0 H SER A 6 5.613 -1.096 0.479 1.00 0.00 H new ATOM 0 HA SER A 6 8.369 -1.937 -0.160 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.989 0.018 -1.750 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.055 -1.423 -2.098 1.00 0.00 H new ATOM 0 HG SER A 6 6.177 0.984 -0.810 1.00 0.00 H new ATOM 89 N ASN A 7 8.920 0.758 0.458 1.00 0.00 N ATOM 90 CA ASN A 7 9.427 1.836 1.266 1.00 0.00 C ATOM 91 C ASN A 7 9.507 3.113 0.443 1.00 0.00 C ATOM 92 O ASN A 7 10.311 3.207 -0.485 1.00 0.00 O ATOM 93 CB ASN A 7 10.786 1.475 1.941 1.00 0.00 C ATOM 94 CG ASN A 7 11.857 0.959 0.984 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.931 -0.252 0.710 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.694 1.831 0.483 1.00 0.00 N ATOM 0 H ASN A 7 9.258 0.758 -0.505 1.00 0.00 H new ATOM 0 HA ASN A 7 8.728 2.008 2.085 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.169 2.359 2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.607 0.719 2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.432 1.524 -0.151 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.609 2.818 0.726 1.00 0.00 H new ATOM 103 N PRO A 8 8.618 4.096 0.699 1.00 0.00 N ATOM 104 CA PRO A 8 7.544 3.998 1.712 1.00 0.00 C ATOM 105 C PRO A 8 6.384 3.096 1.235 1.00 0.00 C ATOM 106 O PRO A 8 6.064 3.070 0.040 1.00 0.00 O ATOM 107 CB PRO A 8 7.059 5.449 1.835 1.00 0.00 C ATOM 108 CG PRO A 8 7.342 6.049 0.504 1.00 0.00 C ATOM 109 CD PRO A 8 8.612 5.405 0.025 1.00 0.00 C ATOM 0 HA PRO A 8 7.893 3.560 2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.996 5.494 2.073 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.586 5.978 2.629 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.523 5.863 -0.191 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.456 7.130 0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.621 5.297 -1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.487 5.997 0.294 1.00 0.00 H new ATOM 117 N PRO A 9 5.767 2.334 2.147 1.00 0.00 N ATOM 118 CA PRO A 9 4.673 1.430 1.802 1.00 0.00 C ATOM 119 C PRO A 9 3.412 2.204 1.425 1.00 0.00 C ATOM 120 O PRO A 9 2.988 3.136 2.140 1.00 0.00 O ATOM 121 CB PRO A 9 4.459 0.614 3.079 1.00 0.00 C ATOM 122 CG PRO A 9 4.966 1.481 4.174 1.00 0.00 C ATOM 123 CD PRO A 9 6.080 2.295 3.585 1.00 0.00 C ATOM 0 HA PRO A 9 4.901 0.807 0.937 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.406 0.372 3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.001 -0.331 3.040 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.175 2.125 4.558 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.323 0.881 5.011 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.113 3.296 4.014 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.051 1.836 3.770 1.00 0.00 H new ATOM 131 N ILE A 10 2.828 1.847 0.311 1.00 0.00 N ATOM 132 CA ILE A 10 1.660 2.538 -0.171 1.00 0.00 C ATOM 133 C ILE A 10 0.428 1.678 -0.031 1.00 0.00 C ATOM 134 O ILE A 10 0.380 0.524 -0.519 1.00 0.00 O ATOM 135 CB ILE A 10 1.797 3.108 -1.626 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.912 2.021 -2.738 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.976 4.047 -1.691 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.191 1.204 -2.750 1.00 0.00 C ATOM 0 H ILE A 10 3.143 1.079 -0.282 1.00 0.00 H new ATOM 0 HA ILE A 10 1.555 3.415 0.468 1.00 0.00 H new ATOM 0 HB ILE A 10 0.868 3.638 -1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.070 1.337 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.809 2.510 -3.707 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.071 4.443 -2.702 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.825 4.870 -0.992 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.885 3.508 -1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.154 0.482 -3.566 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.045 1.867 -2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.294 0.675 -1.803 1.00 0.00 H new ATOM 150 N ALA A 11 -0.546 2.201 0.667 1.00 0.00 N ATOM 151 CA ALA A 11 -1.746 1.480 0.926 1.00 0.00 C ATOM 152 C ALA A 11 -2.943 2.262 0.510 1.00 0.00 C ATOM 153 O ALA A 11 -2.870 3.479 0.293 1.00 0.00 O ATOM 154 CB ALA A 11 -1.882 1.085 2.409 1.00 0.00 C ATOM 0 H ALA A 11 -0.521 3.139 1.068 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.688 0.566 0.335 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.813 0.537 2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.041 0.454 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.889 1.984 3.026 1.00 0.00 H new ATOM 159 N PHE A 12 -4.006 1.563 0.351 1.00 0.00 N ATOM 160 CA PHE A 12 -5.284 2.091 0.028 1.00 0.00 C ATOM 161 C PHE A 12 -6.249 1.542 1.062 1.00 0.00 C ATOM 162 O PHE A 12 -6.103 0.377 1.483 1.00 0.00 O ATOM 163 CB PHE A 12 -5.706 1.660 -1.388 1.00 0.00 C ATOM 164 CG PHE A 12 -4.789 2.141 -2.489 1.00 0.00 C ATOM 165 CD1 PHE A 12 -3.663 1.415 -2.851 1.00 0.00 C ATOM 166 CD2 PHE A 12 -5.057 3.317 -3.161 1.00 0.00 C ATOM 167 CE1 PHE A 12 -2.829 1.856 -3.854 1.00 0.00 C ATOM 168 CE2 PHE A 12 -4.226 3.761 -4.166 1.00 0.00 C ATOM 169 CZ PHE A 12 -3.110 3.031 -4.513 1.00 0.00 C ATOM 0 H PHE A 12 -4.010 0.548 0.448 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.273 3.181 0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.755 0.572 -1.423 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.712 2.031 -1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.438 0.491 -2.339 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.929 3.896 -2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.956 1.281 -4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.450 4.683 -4.683 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.458 3.380 -5.300 1.00 0.00 H new ATOM 179 N PRO A 13 -7.220 2.344 1.523 1.00 0.00 N ATOM 180 CA PRO A 13 -8.179 1.934 2.570 1.00 0.00 C ATOM 181 C PRO A 13 -9.087 0.767 2.143 1.00 0.00 C ATOM 182 O PRO A 13 -9.838 0.220 2.953 1.00 0.00 O ATOM 183 CB PRO A 13 -9.006 3.197 2.821 1.00 0.00 C ATOM 184 CG PRO A 13 -8.846 4.007 1.587 1.00 0.00 C ATOM 185 CD PRO A 13 -7.467 3.725 1.077 1.00 0.00 C ATOM 0 HA PRO A 13 -7.661 1.563 3.454 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.053 2.955 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.648 3.737 3.698 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.598 3.738 0.845 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.973 5.069 1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.413 3.814 -0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.735 4.419 1.490 1.00 0.00 H new ATOM 193 N ASN A 14 -9.005 0.394 0.880 1.00 0.00 N ATOM 194 CA ASN A 14 -9.748 -0.748 0.350 1.00 0.00 C ATOM 195 C ASN A 14 -9.019 -2.059 0.635 1.00 0.00 C ATOM 196 O ASN A 14 -9.543 -3.142 0.365 1.00 0.00 O ATOM 197 CB ASN A 14 -10.021 -0.602 -1.161 1.00 0.00 C ATOM 198 CG ASN A 14 -8.765 -0.411 -2.012 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.683 -0.881 -1.684 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.907 0.288 -3.106 1.00 0.00 N ATOM 0 H ASN A 14 -8.424 0.869 0.189 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.710 -0.768 0.862 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.551 -1.488 -1.510 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.685 0.248 -1.318 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.104 0.455 -3.713 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.821 0.667 -3.354 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.682 -1.000 2.983 1.00 0.00 N HETATM 209 C WMH A 101 -1.691 -1.874 2.596 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.736 0.300 2.940 1.00 0.00 C HETATM 211 C2 WMH A 101 0.455 0.784 3.377 1.00 0.00 C HETATM 212 N1 WMH A 101 1.224 -0.251 3.684 1.00 0.00 N HETATM 213 N2 WMH A 101 0.587 -1.340 3.466 1.00 0.00 N