USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 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= 1.12 X(o=2.1,f=1.9) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 1 LYS N :NH3+ -133:sc= 1.14 (180deg=-1.16) USER MOD Single : A 1 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00172) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.314 3.019 -1.709 1.00 0.00 N ATOM 2 CA LYS A 1 -8.049 2.309 -1.999 1.00 0.00 C ATOM 3 C LYS A 1 -6.900 3.289 -1.827 1.00 0.00 C ATOM 4 O LYS A 1 -7.026 4.436 -2.250 1.00 0.00 O ATOM 5 CB LYS A 1 -8.016 1.734 -3.430 1.00 0.00 C ATOM 6 CG LYS A 1 -9.006 0.598 -3.751 1.00 0.00 C ATOM 7 CD LYS A 1 -8.380 -0.806 -3.643 1.00 0.00 C ATOM 8 CE LYS A 1 -9.294 -1.878 -4.253 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.228 -1.876 -5.736 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.899 2.440 -1.074 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.104 3.930 -1.253 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.829 3.187 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.962 1.470 -1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.200 2.551 -4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.007 1.370 -3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.855 0.663 -3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.394 0.738 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.416 -0.816 -4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.190 -1.041 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.005 -2.859 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.322 -1.704 -3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.845 -2.624 -6.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.544 -0.953 -6.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.249 -2.050 -6.040 1.00 0.00 H new ATOM 25 N THR A 2 -5.794 2.850 -1.232 1.00 0.00 N ATOM 26 CA THR A 2 -4.607 3.671 -0.967 1.00 0.00 C ATOM 27 C THR A 2 -3.364 2.894 -1.397 1.00 0.00 C ATOM 28 O THR A 2 -3.181 1.756 -0.976 1.00 0.00 O ATOM 29 CB THR A 2 -4.534 4.045 0.525 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.781 4.534 0.970 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.511 5.151 0.784 1.00 0.00 C ATOM 0 H THR A 2 -5.692 1.887 -0.911 1.00 0.00 H new ATOM 0 HA THR A 2 -4.666 4.598 -1.537 1.00 0.00 H new ATOM 0 HB THR A 2 -4.247 3.138 1.056 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.721 4.766 1.920 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.490 5.386 1.848 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.524 4.815 0.467 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.789 6.042 0.221 1.00 0.00 H new ATOM 39 N TRP A 3 -2.542 3.459 -2.285 1.00 0.00 N ATOM 40 CA TRP A 3 -1.284 2.837 -2.700 1.00 0.00 C ATOM 41 C TRP A 3 -0.208 3.038 -1.628 1.00 0.00 C ATOM 42 O TRP A 3 -0.061 4.143 -1.108 1.00 0.00 O ATOM 43 CB TRP A 3 -0.829 3.442 -4.031 1.00 0.00 C ATOM 44 CG TRP A 3 0.482 2.924 -4.537 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.659 3.590 -4.494 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.774 1.637 -5.162 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.648 2.819 -5.073 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.151 1.614 -5.524 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.009 0.493 -5.472 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.732 0.529 -6.198 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.582 -0.610 -6.132 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.938 -0.590 -6.503 1.00 0.00 C ATOM 0 H TRP A 3 -2.729 4.356 -2.734 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.441 1.766 -2.828 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.595 3.250 -4.783 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.758 4.524 -3.918 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.803 4.574 -4.072 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.624 3.105 -5.157 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.035 0.463 -5.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.775 0.553 -6.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.023 -1.476 -6.355 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.369 -1.434 -7.022 1.00 0.00 H new ATOM 63 N ASN A 4 0.567 1.989 -1.332 1.00 0.00 N ATOM 64 CA ASN A 4 1.666 2.035 -0.374 1.00 0.00 C ATOM 65 C ASN A 4 3.029 2.049 -1.098 1.00 0.00 C ATOM 66 O ASN A 4 3.557 0.978 -1.419 1.00 0.00 O ATOM 67 CB ASN A 4 1.537 0.870 0.619 1.00 0.00 C ATOM 68 CG ASN A 4 2.499 1.070 1.780 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.509 2.101 2.430 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.373 0.129 2.059 1.00 0.00 N ATOM 0 H ASN A 4 0.443 1.072 -1.761 1.00 0.00 H new ATOM 0 HA ASN A 4 1.612 2.963 0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.514 0.808 0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.751 -0.073 0.116 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.048 0.267 2.811 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.376 -0.739 1.523 1.00 0.00 H new ATOM 77 N PRO A 5 3.637 3.229 -1.349 1.00 0.00 N ATOM 78 CA PRO A 5 4.883 3.338 -2.112 1.00 0.00 C ATOM 79 C PRO A 5 6.088 2.686 -1.417 1.00 0.00 C ATOM 80 O PRO A 5 7.044 2.318 -2.092 1.00 0.00 O ATOM 81 CB PRO A 5 5.096 4.841 -2.335 1.00 0.00 C ATOM 82 CG PRO A 5 4.373 5.484 -1.154 1.00 0.00 C ATOM 83 CD PRO A 5 3.182 4.553 -0.942 1.00 0.00 C ATOM 0 HA PRO A 5 4.800 2.792 -3.052 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.155 5.099 -2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.679 5.168 -3.287 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.009 5.536 -0.270 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.056 6.502 -1.379 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.865 4.554 0.101 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.325 4.872 -1.536 1.00 0.00 H new ATOM 91 N ALA A 6 6.032 2.492 -0.093 1.00 0.00 N ATOM 92 CA ALA A 6 7.062 1.801 0.682 1.00 0.00 C ATOM 93 C ALA A 6 7.180 0.296 0.365 1.00 0.00 C ATOM 94 O ALA A 6 8.260 -0.266 0.532 1.00 0.00 O ATOM 95 CB ALA A 6 6.761 2.016 2.169 1.00 0.00 C ATOM 0 H ALA A 6 5.252 2.819 0.478 1.00 0.00 H new ATOM 0 HA ALA A 6 8.027 2.226 0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.516 1.510 2.770 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.775 3.083 2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.778 1.609 2.404 1.00 0.00 H new ATOM 101 N THR A 7 6.100 -0.359 -0.093 1.00 0.00 N ATOM 102 CA THR A 7 6.090 -1.800 -0.425 1.00 0.00 C ATOM 103 C THR A 7 5.657 -2.111 -1.857 1.00 0.00 C ATOM 104 O THR A 7 5.918 -3.211 -2.333 1.00 0.00 O ATOM 105 CB THR A 7 5.179 -2.605 0.516 1.00 0.00 C ATOM 106 OG1 THR A 7 3.854 -2.110 0.472 1.00 0.00 O ATOM 107 CG2 THR A 7 5.656 -2.603 1.967 1.00 0.00 C ATOM 0 H THR A 7 5.201 0.097 -0.246 1.00 0.00 H new ATOM 0 HA THR A 7 7.132 -2.096 -0.304 1.00 0.00 H new ATOM 0 HB THR A 7 5.216 -3.633 0.155 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.288 -2.635 1.076 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.968 -3.189 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.653 -3.040 2.023 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.687 -1.579 2.338 1.00 0.00 H new ATOM 115 N GLY A 8 4.976 -1.178 -2.536 1.00 0.00 N ATOM 116 CA GLY A 8 4.501 -1.355 -3.904 1.00 0.00 C ATOM 117 C GLY A 8 3.240 -2.218 -4.008 1.00 0.00 C ATOM 118 O GLY A 8 3.170 -3.085 -4.878 1.00 0.00 O ATOM 0 H GLY A 8 4.739 -0.268 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.298 -0.376 -4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.293 -1.810 -4.499 1.00 0.00 H new ATOM 122 N LYS A 9 2.255 -2.009 -3.119 1.00 0.00 N ATOM 123 CA LYS A 9 0.930 -2.652 -3.179 1.00 0.00 C ATOM 124 C LYS A 9 -0.187 -1.652 -2.856 1.00 0.00 C ATOM 125 O LYS A 9 0.054 -0.611 -2.247 1.00 0.00 O ATOM 126 CB LYS A 9 0.854 -3.877 -2.237 1.00 0.00 C ATOM 127 CG LYS A 9 1.595 -5.126 -2.752 1.00 0.00 C ATOM 128 CD LYS A 9 3.034 -5.258 -2.231 1.00 0.00 C ATOM 129 CE LYS A 9 3.752 -6.416 -2.939 1.00 0.00 C ATOM 130 NZ LYS A 9 4.145 -7.494 -2.001 1.00 0.00 N ATOM 0 H LYS A 9 2.358 -1.378 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 9 0.786 -3.004 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.266 -3.600 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.194 -4.132 -2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.032 -6.014 -2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.615 -5.101 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.576 -4.327 -2.400 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.024 -5.431 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.100 -6.828 -3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.640 -6.035 -3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.626 -8.252 -2.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.789 -7.110 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.297 -7.878 -1.538 1.00 0.00 H new ATOM 144 N TRP A 10 -1.420 -1.995 -3.244 1.00 0.00 N ATOM 145 CA TRP A 10 -2.640 -1.303 -2.824 1.00 0.00 C ATOM 146 C TRP A 10 -3.113 -1.789 -1.449 1.00 0.00 C ATOM 147 O TRP A 10 -2.868 -2.928 -1.055 1.00 0.00 O ATOM 148 CB TRP A 10 -3.738 -1.516 -3.878 1.00 0.00 C ATOM 149 CG TRP A 10 -3.581 -0.672 -5.105 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.087 -1.072 -6.299 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.892 0.746 -5.257 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.049 0.005 -7.166 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.533 1.153 -6.574 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.431 1.729 -4.402 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.690 2.475 -7.018 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.616 3.055 -4.841 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.239 3.430 -6.144 1.00 0.00 C ATOM 0 H TRP A 10 -1.600 -2.778 -3.872 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.422 -0.238 -2.737 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.746 -2.566 -4.171 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.707 -1.304 -3.426 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.771 -2.077 -6.538 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.705 -0.044 -8.125 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.707 1.461 -3.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.393 2.755 -8.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.049 3.787 -4.175 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.371 4.450 -6.472 1.00 0.00 H new ATOM 168 N THR A 11 -3.816 -0.917 -0.727 1.00 0.00 N ATOM 169 CA THR A 11 -4.415 -1.163 0.590 1.00 0.00 C ATOM 170 C THR A 11 -5.815 -0.524 0.653 1.00 0.00 C ATOM 171 O THR A 11 -6.174 0.293 -0.202 1.00 0.00 O ATOM 172 CB THR A 11 -3.487 -0.637 1.716 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.123 -0.731 1.354 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.611 -1.455 3.004 1.00 0.00 C ATOM 0 H THR A 11 -3.994 0.031 -1.060 1.00 0.00 H new ATOM 0 HA THR A 11 -4.529 -2.236 0.742 1.00 0.00 H new ATOM 0 HB THR A 11 -3.800 0.396 1.870 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.566 -0.390 2.085 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.941 -1.046 3.761 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.638 -1.410 3.366 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.342 -2.492 2.804 1.00 0.00 H new ATOM 182 N GLU A 12 -6.601 -0.907 1.660 1.00 0.00 N ATOM 183 CA GLU A 12 -7.952 -0.451 2.022 1.00 0.00 C ATOM 184 C GLU A 12 -8.068 -0.511 3.550 1.00 0.00 C ATOM 185 O GLU A 12 -7.411 -1.412 4.125 1.00 0.00 O ATOM 186 CB GLU A 12 -9.018 -1.360 1.372 1.00 0.00 C ATOM 187 CG GLU A 12 -9.532 -0.846 0.021 1.00 0.00 C ATOM 188 CD GLU A 12 -10.615 0.233 0.152 1.00 0.00 C ATOM 189 OE1 GLU A 12 -11.809 -0.130 0.195 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.247 1.427 0.074 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.770 0.360 4.103 1.00 0.00 O ATOM 0 H GLU A 12 -6.276 -1.620 2.314 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.117 0.565 1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.597 -2.356 1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.861 -1.461 2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.695 -0.443 -0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.932 -1.684 -0.550 1.00 0.00 H new TER 198 GLU A 12