USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 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 Single : A 1 GLY N :NH3+ 168:sc= -0.0807 (180deg=-0.173) USER MOD Single : A 2 LYS NZ :NH3+ 171:sc=-0.00252 (180deg=-0.0828) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -1.3 K(o=-1.3,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.914 -2.116 0.438 1.00 0.00 N ATOM 2 CA GLY A 1 -7.214 -3.334 0.738 1.00 0.00 C ATOM 3 C GLY A 1 -6.007 -3.520 -0.136 1.00 0.00 C ATOM 4 O GLY A 1 -5.791 -4.599 -0.687 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.840 -2.122 0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.907 -3.327 1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.888 -4.181 0.610 1.00 0.00 H new ATOM 8 N LYS A 2 -5.236 -2.471 -0.289 1.00 0.00 N ATOM 9 CA LYS A 2 -4.021 -2.512 -1.074 1.00 0.00 C ATOM 10 C LYS A 2 -2.891 -1.912 -0.282 1.00 0.00 C ATOM 11 O LYS A 2 -2.974 -0.778 0.157 1.00 0.00 O ATOM 12 CB LYS A 2 -4.175 -1.787 -2.422 1.00 0.00 C ATOM 13 CG LYS A 2 -5.112 -2.459 -3.413 1.00 0.00 C ATOM 14 CD LYS A 2 -4.634 -3.855 -3.776 1.00 0.00 C ATOM 15 CE LYS A 2 -5.584 -4.540 -4.742 1.00 0.00 C ATOM 16 NZ LYS A 2 -5.648 -3.858 -6.053 1.00 0.00 N ATOM 0 H LYS A 2 -5.432 -1.561 0.128 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.802 -3.556 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.535 -0.776 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.191 -1.695 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.113 -2.516 -2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.184 -1.852 -4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.641 -3.795 -4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.541 -4.455 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.266 -5.572 -4.888 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.582 -4.572 -4.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.186 -4.443 -6.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.118 -2.937 -5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.684 -3.713 -6.417 1.00 0.00 H new ATOM 30 N ALA A 3 -1.873 -2.681 -0.068 1.00 0.00 N ATOM 31 CA ALA A 3 -0.721 -2.252 0.678 1.00 0.00 C ATOM 32 C ALA A 3 0.566 -2.543 -0.024 1.00 0.00 C ATOM 33 O ALA A 3 0.748 -3.619 -0.593 1.00 0.00 O ATOM 34 CB ALA A 3 -0.743 -2.833 2.091 1.00 0.00 C ATOM 0 H ALA A 3 -1.812 -3.640 -0.409 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.778 -1.166 0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.138 -2.495 2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.642 -2.497 2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.741 -3.922 2.037 1.00 0.00 H new ATOM 39 N LEU A 4 1.425 -1.557 -0.052 1.00 0.00 N ATOM 40 CA LEU A 4 2.738 -1.726 -0.598 1.00 0.00 C ATOM 41 C LEU A 4 3.657 -2.150 0.519 1.00 0.00 C ATOM 42 O LEU A 4 3.895 -1.400 1.469 1.00 0.00 O ATOM 43 CB LEU A 4 3.239 -0.432 -1.266 1.00 0.00 C ATOM 44 CG LEU A 4 4.625 -0.495 -1.939 1.00 0.00 C ATOM 45 CD1 LEU A 4 4.662 -1.575 -2.996 1.00 0.00 C ATOM 46 CD2 LEU A 4 4.978 0.840 -2.565 1.00 0.00 C ATOM 0 H LEU A 4 1.231 -0.620 0.302 1.00 0.00 H new ATOM 0 HA LEU A 4 2.718 -2.490 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.509 -0.132 -2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.262 0.354 -0.511 1.00 0.00 H new ATOM 0 HG LEU A 4 5.358 -0.731 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.650 -1.600 -3.456 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.451 -2.541 -2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.912 -1.364 -3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.960 0.774 -3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.233 1.097 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.996 1.610 -1.794 1.00 0.00 H new ATOM 58 N PHE A 5 4.167 -3.340 0.406 1.00 0.00 N ATOM 59 CA PHE A 5 5.023 -3.936 1.416 1.00 0.00 C ATOM 60 C PHE A 5 6.486 -3.640 1.095 1.00 0.00 C ATOM 61 O PHE A 5 7.386 -4.422 1.385 1.00 0.00 O ATOM 62 CB PHE A 5 4.777 -5.452 1.477 1.00 0.00 C ATOM 63 CG PHE A 5 3.343 -5.825 1.760 1.00 0.00 C ATOM 64 CD1 PHE A 5 2.528 -6.319 0.754 1.00 0.00 C ATOM 65 CD2 PHE A 5 2.810 -5.674 3.027 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.213 -6.653 1.008 1.00 0.00 C ATOM 67 CE2 PHE A 5 1.496 -6.008 3.288 1.00 0.00 C ATOM 68 CZ PHE A 5 0.695 -6.497 2.277 1.00 0.00 C ATOM 0 H PHE A 5 4.004 -3.943 -0.400 1.00 0.00 H new ATOM 0 HA PHE A 5 4.788 -3.507 2.390 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.078 -5.898 0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.414 -5.883 2.249 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.927 -6.444 -0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.430 -5.290 3.823 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.590 -7.036 0.214 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.095 -5.886 4.284 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.334 -6.757 2.478 1.00 0.00 H new ATOM 78 N SER A 6 6.701 -2.498 0.529 1.00 0.00 N ATOM 79 CA SER A 6 7.991 -2.030 0.145 1.00 0.00 C ATOM 80 C SER A 6 8.023 -0.539 0.456 1.00 0.00 C ATOM 81 O SER A 6 7.053 -0.022 1.007 1.00 0.00 O ATOM 82 CB SER A 6 8.181 -2.281 -1.354 1.00 0.00 C ATOM 83 OG SER A 6 7.920 -3.648 -1.668 1.00 0.00 O ATOM 0 H SER A 6 5.952 -1.840 0.313 1.00 0.00 H new ATOM 0 HA SER A 6 8.792 -2.543 0.677 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.512 -1.636 -1.924 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.199 -2.022 -1.646 1.00 0.00 H new ATOM 0 HG SER A 6 8.044 -3.792 -2.629 1.00 0.00 H new ATOM 89 N ASN A 7 9.107 0.131 0.161 1.00 0.00 N ATOM 90 CA ASN A 7 9.180 1.570 0.365 1.00 0.00 C ATOM 91 C ASN A 7 8.767 2.297 -0.893 1.00 0.00 C ATOM 92 O ASN A 7 9.228 1.944 -1.987 1.00 0.00 O ATOM 93 CB ASN A 7 10.588 2.017 0.784 1.00 0.00 C ATOM 94 CG ASN A 7 10.948 1.594 2.183 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.466 0.503 2.403 1.00 0.00 O ATOM 96 ND2 ASN A 7 10.697 2.444 3.141 1.00 0.00 N ATOM 0 H ASN A 7 9.955 -0.288 -0.221 1.00 0.00 H new ATOM 0 HA ASN A 7 8.494 1.820 1.174 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.317 1.604 0.087 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.656 3.102 0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 7 10.932 2.210 4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.266 3.343 2.925 1.00 0.00 H new ATOM 103 N PRO A 8 7.887 3.303 -0.791 1.00 0.00 N ATOM 104 CA PRO A 8 7.275 3.728 0.468 1.00 0.00 C ATOM 105 C PRO A 8 5.958 2.975 0.755 1.00 0.00 C ATOM 106 O PRO A 8 5.144 2.769 -0.147 1.00 0.00 O ATOM 107 CB PRO A 8 7.002 5.210 0.224 1.00 0.00 C ATOM 108 CG PRO A 8 6.817 5.351 -1.256 1.00 0.00 C ATOM 109 CD PRO A 8 7.419 4.127 -1.916 1.00 0.00 C ATOM 0 HA PRO A 8 7.910 3.529 1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.113 5.538 0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.832 5.824 0.575 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.759 5.436 -1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.303 6.258 -1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.682 3.596 -2.518 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.240 4.396 -2.581 1.00 0.00 H new ATOM 117 N PRO A 9 5.743 2.535 2.004 1.00 0.00 N ATOM 118 CA PRO A 9 4.540 1.796 2.374 1.00 0.00 C ATOM 119 C PRO A 9 3.279 2.655 2.308 1.00 0.00 C ATOM 120 O PRO A 9 2.979 3.431 3.229 1.00 0.00 O ATOM 121 CB PRO A 9 4.805 1.347 3.814 1.00 0.00 C ATOM 122 CG PRO A 9 5.809 2.320 4.328 1.00 0.00 C ATOM 123 CD PRO A 9 6.652 2.704 3.150 1.00 0.00 C ATOM 0 HA PRO A 9 4.357 0.969 1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.893 1.366 4.410 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.187 0.327 3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.320 3.194 4.760 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.418 1.874 5.115 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.009 3.731 3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.532 2.066 3.062 1.00 0.00 H new ATOM 131 N ILE A 10 2.602 2.582 1.206 1.00 0.00 N ATOM 132 CA ILE A 10 1.360 3.265 1.043 1.00 0.00 C ATOM 133 C ILE A 10 0.246 2.243 1.119 1.00 0.00 C ATOM 134 O ILE A 10 0.361 1.140 0.554 1.00 0.00 O ATOM 135 CB ILE A 10 1.297 4.083 -0.296 1.00 0.00 C ATOM 136 CG1 ILE A 10 -0.069 4.789 -0.438 1.00 0.00 C ATOM 137 CG2 ILE A 10 1.602 3.201 -1.511 1.00 0.00 C ATOM 138 CD1 ILE A 10 -0.207 5.663 -1.664 1.00 0.00 C ATOM 0 H ILE A 10 2.897 2.044 0.391 1.00 0.00 H new ATOM 0 HA ILE A 10 1.250 3.999 1.841 1.00 0.00 H new ATOM 0 HB ILE A 10 2.071 4.850 -0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.853 4.032 -0.459 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.240 5.401 0.448 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.549 3.802 -2.419 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.602 2.779 -1.413 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.872 2.394 -1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.198 6.116 -1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.550 6.447 -1.639 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.073 5.057 -2.560 1.00 0.00 H new ATOM 150 N ALA A 11 -0.773 2.543 1.880 1.00 0.00 N ATOM 151 CA ALA A 11 -1.878 1.643 1.997 1.00 0.00 C ATOM 152 C ALA A 11 -3.150 2.322 1.597 1.00 0.00 C ATOM 153 O ALA A 11 -3.377 3.497 1.917 1.00 0.00 O ATOM 154 CB ALA A 11 -1.992 1.000 3.392 1.00 0.00 C ATOM 0 H ALA A 11 -0.856 3.402 2.424 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.691 0.819 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.850 0.328 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.084 0.436 3.608 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.122 1.780 4.142 1.00 0.00 H new ATOM 159 N PHE A 12 -3.953 1.601 0.898 1.00 0.00 N ATOM 160 CA PHE A 12 -5.197 2.087 0.371 1.00 0.00 C ATOM 161 C PHE A 12 -6.323 1.379 1.080 1.00 0.00 C ATOM 162 O PHE A 12 -6.275 0.148 1.227 1.00 0.00 O ATOM 163 CB PHE A 12 -5.294 1.790 -1.129 1.00 0.00 C ATOM 164 CG PHE A 12 -4.187 2.364 -1.971 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.345 3.577 -2.605 1.00 0.00 C ATOM 166 CD2 PHE A 12 -2.992 1.680 -2.132 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.334 4.098 -3.385 1.00 0.00 C ATOM 168 CE2 PHE A 12 -1.983 2.199 -2.907 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.156 3.407 -3.534 1.00 0.00 C ATOM 0 H PHE A 12 -3.765 0.626 0.665 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.257 3.165 0.523 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.311 0.709 -1.268 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.245 2.174 -1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.269 4.125 -2.490 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.852 0.728 -1.642 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.468 5.049 -3.879 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.056 1.657 -3.022 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.365 3.815 -4.146 1.00 0.00 H new ATOM 179 N PRO A 13 -7.370 2.119 1.484 1.00 0.00 N ATOM 180 CA PRO A 13 -8.501 1.576 2.258 1.00 0.00 C ATOM 181 C PRO A 13 -9.280 0.456 1.547 1.00 0.00 C ATOM 182 O PRO A 13 -10.072 -0.242 2.175 1.00 0.00 O ATOM 183 CB PRO A 13 -9.404 2.790 2.496 1.00 0.00 C ATOM 184 CG PRO A 13 -9.002 3.783 1.463 1.00 0.00 C ATOM 185 CD PRO A 13 -7.538 3.568 1.234 1.00 0.00 C ATOM 0 HA PRO A 13 -8.140 1.101 3.170 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.456 2.523 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.269 3.190 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.567 3.639 0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.199 4.800 1.802 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.244 3.839 0.220 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.931 4.167 1.913 1.00 0.00 H new ATOM 193 N ASN A 14 -9.053 0.278 0.253 1.00 0.00 N ATOM 194 CA ASN A 14 -9.730 -0.794 -0.488 1.00 0.00 C ATOM 195 C ASN A 14 -9.060 -2.146 -0.221 1.00 0.00 C ATOM 196 O ASN A 14 -9.578 -3.194 -0.609 1.00 0.00 O ATOM 197 CB ASN A 14 -9.779 -0.523 -2.013 1.00 0.00 C ATOM 198 CG ASN A 14 -8.454 -0.736 -2.753 1.00 0.00 C ATOM 199 OD1 ASN A 14 -8.171 -1.826 -3.228 1.00 0.00 O ATOM 200 ND2 ASN A 14 -7.659 0.292 -2.890 1.00 0.00 N ATOM 0 H ASN A 14 -8.417 0.848 -0.304 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.758 -0.821 -0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.534 -1.171 -2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.106 0.504 -2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.782 0.194 -3.402 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.915 1.192 -2.485 1.00 0.00 H new