USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 0.942 X(o=1.8,f=1.7) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.829 USER MOD Single : A 1 LYS N :NH3+ -168:sc= 1 (180deg=0.749) USER MOD Single : A 1 LYS NZ :NH3+ -122:sc= 1.2 (180deg=-1.35) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= 0.757 (180deg=0.0634) USER MOD Single : A 11 THR OG1 : rot -53:sc= 0.172 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.426 1.989 -1.495 1.00 0.00 N ATOM 2 CA LYS A 1 -7.998 1.609 -1.490 1.00 0.00 C ATOM 3 C LYS A 1 -7.056 2.805 -1.525 1.00 0.00 C ATOM 4 O LYS A 1 -7.410 3.825 -2.107 1.00 0.00 O ATOM 5 CB LYS A 1 -7.653 0.608 -2.609 1.00 0.00 C ATOM 6 CG LYS A 1 -7.925 1.073 -4.045 1.00 0.00 C ATOM 7 CD LYS A 1 -7.609 -0.028 -5.074 1.00 0.00 C ATOM 8 CE LYS A 1 -8.710 -1.099 -5.188 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.558 -2.226 -4.238 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.007 1.157 -1.267 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.590 2.731 -0.785 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.687 2.346 -2.436 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.841 1.110 -0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.596 0.353 -2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.216 -0.308 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.970 1.369 -4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.323 1.956 -4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.458 0.432 -6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.671 -0.511 -4.801 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.679 -0.628 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.715 -1.493 -6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.496 -3.120 -4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.692 -2.094 -3.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.380 -2.257 -3.602 1.00 0.00 H new ATOM 25 N THR A 2 -5.855 2.646 -0.954 1.00 0.00 N ATOM 26 CA THR A 2 -4.754 3.630 -1.008 1.00 0.00 C ATOM 27 C THR A 2 -3.472 2.938 -1.482 1.00 0.00 C ATOM 28 O THR A 2 -3.244 1.779 -1.144 1.00 0.00 O ATOM 29 CB THR A 2 -4.526 4.295 0.364 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.751 4.728 0.910 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.632 5.533 0.267 1.00 0.00 C ATOM 0 H THR A 2 -5.611 1.808 -0.426 1.00 0.00 H new ATOM 0 HA THR A 2 -5.028 4.414 -1.713 1.00 0.00 H new ATOM 0 HB THR A 2 -4.049 3.540 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.591 5.147 1.782 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.501 5.966 1.259 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.660 5.249 -0.136 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.097 6.267 -0.391 1.00 0.00 H new ATOM 39 N TRP A 3 -2.647 3.597 -2.301 1.00 0.00 N ATOM 40 CA TRP A 3 -1.368 3.031 -2.738 1.00 0.00 C ATOM 41 C TRP A 3 -0.308 3.183 -1.639 1.00 0.00 C ATOM 42 O TRP A 3 -0.245 4.223 -0.984 1.00 0.00 O ATOM 43 CB TRP A 3 -0.909 3.722 -4.026 1.00 0.00 C ATOM 44 CG TRP A 3 0.415 3.247 -4.543 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.556 3.969 -4.552 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.757 1.955 -5.130 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.583 3.213 -5.084 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.138 1.970 -5.481 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.032 0.782 -5.422 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.763 0.887 -6.117 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.638 -0.302 -6.083 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.998 -0.245 -6.441 1.00 0.00 C ATOM 0 H TRP A 3 -2.843 4.525 -2.675 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.502 1.967 -2.935 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.664 3.566 -4.797 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.852 4.796 -3.848 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.652 4.984 -4.197 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.547 3.534 -5.172 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.007 0.714 -5.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.816 0.923 -6.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.057 -1.182 -6.317 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.453 -1.072 -6.965 1.00 0.00 H new ATOM 63 N ASN A 4 0.558 2.176 -1.478 1.00 0.00 N ATOM 64 CA ASN A 4 1.663 2.174 -0.525 1.00 0.00 C ATOM 65 C ASN A 4 3.017 2.091 -1.259 1.00 0.00 C ATOM 66 O ASN A 4 3.505 0.981 -1.505 1.00 0.00 O ATOM 67 CB ASN A 4 1.457 1.032 0.484 1.00 0.00 C ATOM 68 CG ASN A 4 2.412 1.161 1.660 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.559 2.218 2.248 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.108 0.111 2.037 1.00 0.00 N ATOM 0 H ASN A 4 0.504 1.317 -2.025 1.00 0.00 H new ATOM 0 HA ASN A 4 1.679 3.111 0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.428 1.042 0.844 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.612 0.073 -0.011 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.763 0.186 2.815 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.992 -0.779 1.552 1.00 0.00 H new ATOM 77 N PRO A 5 3.650 3.236 -1.602 1.00 0.00 N ATOM 78 CA PRO A 5 4.950 3.274 -2.280 1.00 0.00 C ATOM 79 C PRO A 5 6.067 2.523 -1.545 1.00 0.00 C ATOM 80 O PRO A 5 6.998 2.047 -2.187 1.00 0.00 O ATOM 81 CB PRO A 5 5.322 4.758 -2.412 1.00 0.00 C ATOM 82 CG PRO A 5 4.002 5.505 -2.258 1.00 0.00 C ATOM 83 CD PRO A 5 3.170 4.591 -1.364 1.00 0.00 C ATOM 0 HA PRO A 5 4.855 2.768 -3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.037 5.056 -1.645 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.784 4.966 -3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.147 6.485 -1.804 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.520 5.669 -3.222 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.284 4.865 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.110 4.675 -1.602 1.00 0.00 H new ATOM 91 N ALA A 6 5.970 2.404 -0.214 1.00 0.00 N ATOM 92 CA ALA A 6 6.957 1.731 0.626 1.00 0.00 C ATOM 93 C ALA A 6 7.087 0.231 0.311 1.00 0.00 C ATOM 94 O ALA A 6 8.199 -0.293 0.297 1.00 0.00 O ATOM 95 CB ALA A 6 6.571 1.953 2.094 1.00 0.00 C ATOM 0 H ALA A 6 5.185 2.783 0.315 1.00 0.00 H new ATOM 0 HA ALA A 6 7.937 2.161 0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.296 1.458 2.740 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.562 3.021 2.310 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.580 1.538 2.276 1.00 0.00 H new ATOM 101 N THR A 7 5.963 -0.457 0.055 1.00 0.00 N ATOM 102 CA THR A 7 5.931 -1.892 -0.279 1.00 0.00 C ATOM 103 C THR A 7 5.613 -2.171 -1.750 1.00 0.00 C ATOM 104 O THR A 7 5.947 -3.248 -2.237 1.00 0.00 O ATOM 105 CB THR A 7 4.908 -2.651 0.584 1.00 0.00 C ATOM 106 OG1 THR A 7 3.610 -2.113 0.414 1.00 0.00 O ATOM 107 CG2 THR A 7 5.251 -2.633 2.074 1.00 0.00 C ATOM 0 H THR A 7 5.038 -0.028 0.074 1.00 0.00 H new ATOM 0 HA THR A 7 6.941 -2.246 -0.073 1.00 0.00 H new ATOM 0 HB THR A 7 4.941 -3.685 0.241 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.974 -2.610 0.970 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.492 -3.185 2.629 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.224 -3.099 2.229 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.282 -1.603 2.428 1.00 0.00 H new ATOM 115 N GLY A 8 4.956 -1.243 -2.458 1.00 0.00 N ATOM 116 CA GLY A 8 4.569 -1.407 -3.861 1.00 0.00 C ATOM 117 C GLY A 8 3.206 -2.082 -4.060 1.00 0.00 C ATOM 118 O GLY A 8 2.995 -2.763 -5.068 1.00 0.00 O ATOM 0 H GLY A 8 4.675 -0.345 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.550 -0.427 -4.338 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.332 -1.996 -4.371 1.00 0.00 H new ATOM 122 N LYS A 9 2.267 -1.918 -3.115 1.00 0.00 N ATOM 123 CA LYS A 9 0.918 -2.504 -3.180 1.00 0.00 C ATOM 124 C LYS A 9 -0.177 -1.527 -2.749 1.00 0.00 C ATOM 125 O LYS A 9 0.093 -0.475 -2.178 1.00 0.00 O ATOM 126 CB LYS A 9 0.880 -3.830 -2.390 1.00 0.00 C ATOM 127 CG LYS A 9 1.392 -5.043 -3.192 1.00 0.00 C ATOM 128 CD LYS A 9 0.434 -5.526 -4.303 1.00 0.00 C ATOM 129 CE LYS A 9 0.992 -5.432 -5.734 1.00 0.00 C ATOM 130 NZ LYS A 9 0.908 -4.071 -6.309 1.00 0.00 N ATOM 0 H LYS A 9 2.425 -1.367 -2.272 1.00 0.00 H new ATOM 0 HA LYS A 9 0.699 -2.726 -4.224 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.481 -3.722 -1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.144 -4.023 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.351 -4.786 -3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.574 -5.868 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.164 -6.563 -4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.484 -4.941 -4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.033 -5.754 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.446 -6.124 -6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.971 -4.128 -7.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.002 -3.636 -6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.692 -3.492 -5.946 1.00 0.00 H new ATOM 144 N TRP A 10 -1.421 -1.890 -3.067 1.00 0.00 N ATOM 145 CA TRP A 10 -2.632 -1.198 -2.639 1.00 0.00 C ATOM 146 C TRP A 10 -3.105 -1.742 -1.285 1.00 0.00 C ATOM 147 O TRP A 10 -3.018 -2.943 -1.035 1.00 0.00 O ATOM 148 CB TRP A 10 -3.721 -1.389 -3.707 1.00 0.00 C ATOM 149 CG TRP A 10 -3.560 -0.537 -4.932 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.033 -0.917 -6.119 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.938 0.861 -5.101 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.025 0.160 -6.989 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.574 1.285 -6.410 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.564 1.811 -4.272 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.795 2.595 -6.863 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.816 3.122 -4.718 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.423 3.518 -6.008 1.00 0.00 C ATOM 0 H TRP A 10 -1.617 -2.703 -3.651 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.424 -0.135 -2.521 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.733 -2.436 -4.009 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.691 -1.175 -3.258 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.674 -1.908 -6.352 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.659 0.126 -7.940 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.857 1.528 -3.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.487 2.890 -7.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.313 3.826 -4.067 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.603 4.529 -6.342 1.00 0.00 H new ATOM 168 N THR A 11 -3.645 -0.860 -0.441 1.00 0.00 N ATOM 169 CA THR A 11 -4.250 -1.170 0.860 1.00 0.00 C ATOM 170 C THR A 11 -5.765 -1.001 0.783 1.00 0.00 C ATOM 171 O THR A 11 -6.241 -0.100 0.092 1.00 0.00 O ATOM 172 CB THR A 11 -3.695 -0.249 1.966 1.00 0.00 C ATOM 173 OG1 THR A 11 -4.122 1.087 1.798 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.167 -0.243 2.021 1.00 0.00 C ATOM 0 H THR A 11 -3.675 0.137 -0.654 1.00 0.00 H new ATOM 0 HA THR A 11 -4.002 -2.202 1.107 1.00 0.00 H new ATOM 0 HB THR A 11 -4.087 -0.659 2.897 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.901 1.390 0.892 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.834 0.422 2.818 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.806 -1.253 2.217 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.770 0.106 1.068 1.00 0.00 H new ATOM 182 N GLU A 12 -6.507 -1.806 1.546 1.00 0.00 N ATOM 183 CA GLU A 12 -7.968 -1.794 1.715 1.00 0.00 C ATOM 184 C GLU A 12 -8.292 -2.004 3.195 1.00 0.00 C ATOM 185 O GLU A 12 -9.172 -1.269 3.691 1.00 0.00 O ATOM 186 CB GLU A 12 -8.610 -2.908 0.868 1.00 0.00 C ATOM 187 CG GLU A 12 -8.650 -2.620 -0.638 1.00 0.00 C ATOM 188 CD GLU A 12 -9.760 -1.666 -1.116 1.00 0.00 C ATOM 189 OE1 GLU A 12 -9.928 -0.541 -0.586 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.242 -1.950 -2.237 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.612 -2.864 3.802 1.00 0.00 O ATOM 0 H GLU A 12 -6.073 -2.540 2.106 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.369 -0.837 1.382 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.061 -3.835 1.033 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.628 -3.074 1.220 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.688 -2.202 -0.933 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.761 -3.567 -1.166 1.00 0.00 H new TER 198 GLU A 12