USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0.361 K(o=0.36,f=-0.55) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.643 -2.210 5.502 1.00 0.00 N ATOM 2 CA SER A 57 -10.874 -1.137 6.184 1.00 0.00 C ATOM 3 C SER A 57 -10.885 0.150 5.376 1.00 0.00 C ATOM 4 O SER A 57 -11.532 0.241 4.332 1.00 0.00 O ATOM 5 CB SER A 57 -9.429 -1.610 6.370 1.00 0.00 C ATOM 6 OG SER A 57 -9.140 -1.840 7.737 1.00 0.00 O ATOM 0 HA SER A 57 -11.339 -0.933 7.149 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.267 -2.526 5.802 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.744 -0.862 5.971 1.00 0.00 H new ATOM 0 HG SER A 57 -8.212 -2.143 7.829 1.00 0.00 H new ATOM 11 N ASP A 58 -10.146 1.140 5.861 1.00 0.00 N ATOM 12 CA ASP A 58 -10.042 2.420 5.183 1.00 0.00 C ATOM 13 C ASP A 58 -9.464 2.226 3.784 1.00 0.00 C ATOM 14 O ASP A 58 -8.837 1.204 3.504 1.00 0.00 O ATOM 15 CB ASP A 58 -9.165 3.382 5.989 1.00 0.00 C ATOM 16 CG ASP A 58 -9.868 4.692 6.288 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.024 4.652 6.759 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.262 5.759 6.050 1.00 0.00 O ATOM 0 H ASP A 58 -9.609 1.077 6.726 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.039 2.851 5.096 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.875 2.906 6.926 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.248 3.583 5.436 1.00 0.00 H new ATOM 22 N PRO A 59 -9.672 3.200 2.885 1.00 0.00 N ATOM 23 CA PRO A 59 -9.170 3.129 1.505 1.00 0.00 C ATOM 24 C PRO A 59 -7.711 2.700 1.403 1.00 0.00 C ATOM 25 O PRO A 59 -7.223 2.374 0.321 1.00 0.00 O ATOM 26 CB PRO A 59 -9.336 4.562 1.009 1.00 0.00 C ATOM 27 CG PRO A 59 -10.494 5.093 1.778 1.00 0.00 C ATOM 28 CD PRO A 59 -10.418 4.449 3.136 1.00 0.00 C ATOM 0 HA PRO A 59 -9.708 2.379 0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.437 5.151 1.190 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.526 4.591 -0.064 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.445 6.179 1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.435 4.852 1.283 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.903 5.087 3.854 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.410 4.249 3.541 1.00 0.00 H new ATOM 33 N LEU A 60 -7.026 2.702 2.528 1.00 0.00 N ATOM 34 CA LEU A 60 -5.622 2.316 2.579 1.00 0.00 C ATOM 35 C LEU A 60 -5.452 0.836 2.249 1.00 0.00 C ATOM 36 O LEU A 60 -4.411 0.416 1.741 1.00 0.00 O ATOM 37 CB LEU A 60 -5.039 2.611 3.962 1.00 0.00 C ATOM 38 CG LEU A 60 -3.579 2.194 4.154 1.00 0.00 C ATOM 39 CD1 LEU A 60 -2.650 3.151 3.422 1.00 0.00 C ATOM 40 CD2 LEU A 60 -3.232 2.138 5.633 1.00 0.00 C ATOM 0 H LEU A 60 -7.420 2.969 3.430 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.084 2.901 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.123 3.681 4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.647 2.104 4.711 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.446 1.198 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.616 2.839 3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.883 3.142 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.784 4.159 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.190 1.840 5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.381 3.121 6.079 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.876 1.413 6.131 1.00 0.00 H new ATOM 51 N GLU A 61 -6.480 0.044 2.542 1.00 0.00 N ATOM 52 CA GLU A 61 -6.439 -1.387 2.275 1.00 0.00 C ATOM 53 C GLU A 61 -6.250 -1.655 0.789 1.00 0.00 C ATOM 54 O GLU A 61 -5.429 -2.485 0.396 1.00 0.00 O ATOM 55 CB GLU A 61 -7.718 -2.063 2.776 1.00 0.00 C ATOM 56 CG GLU A 61 -7.510 -2.903 4.026 1.00 0.00 C ATOM 57 CD GLU A 61 -6.404 -3.927 3.865 1.00 0.00 C ATOM 58 OE1 GLU A 61 -5.239 -3.594 4.167 1.00 0.00 O ATOM 59 OE2 GLU A 61 -6.702 -5.060 3.434 1.00 0.00 O ATOM 0 H GLU A 61 -7.350 0.370 2.964 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.588 -1.807 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.467 -1.298 2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.119 -2.696 1.985 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -7.273 -2.247 4.864 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.440 -3.415 4.274 1.00 0.00 H new ATOM 64 N GLU A 62 -7.005 -0.941 -0.032 1.00 0.00 N ATOM 65 CA GLU A 62 -6.912 -1.093 -1.477 1.00 0.00 C ATOM 66 C GLU A 62 -5.552 -0.645 -1.973 1.00 0.00 C ATOM 67 O GLU A 62 -5.075 -1.111 -3.007 1.00 0.00 O ATOM 68 CB GLU A 62 -7.995 -0.290 -2.187 1.00 0.00 C ATOM 69 CG GLU A 62 -9.395 -0.854 -2.005 1.00 0.00 C ATOM 70 CD GLU A 62 -10.469 0.212 -2.105 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.657 0.962 -1.124 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.123 0.297 -3.166 1.00 0.00 O ATOM 0 H GLU A 62 -7.689 -0.250 0.277 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.052 -2.150 -1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -7.975 0.735 -1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.765 -0.249 -3.252 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.576 -1.619 -2.760 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.463 -1.343 -1.033 1.00 0.00 H new ATOM 77 N TYR A 63 -4.930 0.269 -1.244 1.00 0.00 N ATOM 78 CA TYR A 63 -3.629 0.765 -1.645 1.00 0.00 C ATOM 79 C TYR A 63 -2.635 -0.367 -1.743 1.00 0.00 C ATOM 80 O TYR A 63 -2.107 -0.635 -2.817 1.00 0.00 O ATOM 81 CB TYR A 63 -3.111 1.819 -0.683 1.00 0.00 C ATOM 82 CG TYR A 63 -3.062 3.187 -1.307 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.116 3.649 -2.082 1.00 0.00 C ATOM 84 CD2 TYR A 63 -1.958 4.003 -1.146 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.068 4.889 -2.679 1.00 0.00 C ATOM 86 CE2 TYR A 63 -1.900 5.247 -1.736 1.00 0.00 C ATOM 87 CZ TYR A 63 -2.958 5.687 -2.505 1.00 0.00 C ATOM 88 OH TYR A 63 -2.904 6.927 -3.099 1.00 0.00 O ATOM 0 H TYR A 63 -5.301 0.675 -0.385 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.747 1.226 -2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.750 1.847 0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.113 1.540 -0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.988 3.026 -2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.127 3.660 -0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.896 5.234 -3.280 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.032 5.874 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.054 7.360 -2.875 1.00 0.00 H new ATOM 97 N CYS A 64 -2.388 -1.050 -0.631 1.00 0.00 N ATOM 98 CA CYS A 64 -1.459 -2.162 -0.663 1.00 0.00 C ATOM 99 C CYS A 64 -1.998 -3.239 -1.599 1.00 0.00 C ATOM 100 O CYS A 64 -1.248 -4.067 -2.104 1.00 0.00 O ATOM 101 CB CYS A 64 -1.180 -2.727 0.739 1.00 0.00 C ATOM 102 SG CYS A 64 0.216 -1.915 1.607 1.00 0.00 S ATOM 0 H CYS A 64 -2.807 -0.857 0.279 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.502 -1.801 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.080 -2.626 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.971 -3.793 0.655 1.00 0.00 H new ATOM 0 HG CYS A 64 0.373 -2.457 2.778 1.00 0.00 H new ATOM 106 N LYS A 65 -3.305 -3.201 -1.870 1.00 0.00 N ATOM 107 CA LYS A 65 -3.902 -4.155 -2.788 1.00 0.00 C ATOM 108 C LYS A 65 -3.355 -3.890 -4.185 1.00 0.00 C ATOM 109 O LYS A 65 -3.016 -4.817 -4.921 1.00 0.00 O ATOM 110 CB LYS A 65 -5.430 -4.048 -2.782 1.00 0.00 C ATOM 111 CG LYS A 65 -6.115 -5.077 -3.666 1.00 0.00 C ATOM 112 CD LYS A 65 -7.412 -4.537 -4.247 1.00 0.00 C ATOM 113 CE LYS A 65 -7.168 -3.309 -5.111 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.261 -3.099 -6.099 1.00 0.00 N ATOM 0 H LYS A 65 -3.957 -2.527 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.647 -5.167 -2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.790 -4.162 -1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.717 -3.049 -3.111 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.445 -5.366 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.321 -5.977 -3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.895 -5.312 -4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.097 -4.283 -3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.080 -2.429 -4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.219 -3.418 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.057 -2.253 -6.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.328 -3.928 -6.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.163 -2.970 -5.597 1.00 0.00 H new ATOM 124 N ASP A 66 -3.229 -2.605 -4.528 1.00 0.00 N ATOM 125 CA ASP A 66 -2.672 -2.215 -5.819 1.00 0.00 C ATOM 126 C ASP A 66 -1.149 -2.130 -5.711 1.00 0.00 C ATOM 127 O ASP A 66 -0.426 -2.481 -6.644 1.00 0.00 O ATOM 128 CB ASP A 66 -3.245 -0.869 -6.267 1.00 0.00 C ATOM 129 CG ASP A 66 -4.416 -1.026 -7.216 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.340 -1.806 -6.896 1.00 0.00 O ATOM 131 OD2 ASP A 66 -4.412 -0.371 -8.279 1.00 0.00 O ATOM 0 H ASP A 66 -3.504 -1.824 -3.932 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.941 -2.965 -6.563 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.564 -0.304 -5.391 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.462 -0.288 -6.754 1.00 0.00 H new ATOM 135 N ASN A 67 -0.677 -1.687 -4.547 1.00 0.00 N ATOM 136 CA ASN A 67 0.737 -1.571 -4.256 1.00 0.00 C ATOM 137 C ASN A 67 1.039 -2.445 -3.045 1.00 0.00 C ATOM 138 O ASN A 67 1.217 -1.947 -1.933 1.00 0.00 O ATOM 139 CB ASN A 67 1.051 -0.118 -3.945 1.00 0.00 C ATOM 140 CG ASN A 67 0.249 0.842 -4.788 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.723 1.353 -5.802 1.00 0.00 O ATOM 142 ND2 ASN A 67 -0.979 1.090 -4.364 1.00 0.00 N ATOM 0 H ASN A 67 -1.278 -1.397 -3.776 1.00 0.00 H new ATOM 0 HA ASN A 67 1.343 -1.892 -5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.851 0.075 -2.891 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.114 0.063 -4.106 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.579 1.730 -4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.326 0.641 -3.517 1.00 0.00 H new ATOM 148 N PRO A 68 1.043 -3.772 -3.238 1.00 0.00 N ATOM 149 CA PRO A 68 1.245 -4.728 -2.151 1.00 0.00 C ATOM 150 C PRO A 68 2.683 -4.952 -1.735 1.00 0.00 C ATOM 151 O PRO A 68 2.928 -5.796 -0.871 1.00 0.00 O ATOM 152 CB PRO A 68 0.664 -6.019 -2.725 1.00 0.00 C ATOM 153 CG PRO A 68 0.899 -5.911 -4.190 1.00 0.00 C ATOM 154 CD PRO A 68 0.784 -4.447 -4.525 1.00 0.00 C ATOM 0 HA PRO A 68 0.778 -4.361 -1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.157 -6.897 -2.307 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.398 -6.112 -2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.884 -6.295 -4.456 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.167 -6.497 -4.746 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.508 -4.152 -5.285 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.204 -4.202 -4.914 1.00 0.00 H new ATOM 159 N GLU A 69 3.649 -4.245 -2.316 1.00 0.00 N ATOM 160 CA GLU A 69 5.016 -4.504 -1.894 1.00 0.00 C ATOM 161 C GLU A 69 5.620 -3.391 -1.039 1.00 0.00 C ATOM 162 O GLU A 69 6.003 -3.657 0.101 1.00 0.00 O ATOM 163 CB GLU A 69 5.898 -4.731 -3.122 1.00 0.00 C ATOM 164 CG GLU A 69 7.177 -5.495 -2.819 1.00 0.00 C ATOM 165 CD GLU A 69 8.002 -5.765 -4.061 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.407 -6.070 -5.116 1.00 0.00 O ATOM 167 OE2 GLU A 69 9.245 -5.673 -3.981 1.00 0.00 O ATOM 0 H GLU A 69 3.523 -3.533 -3.035 1.00 0.00 H new ATOM 0 HA GLU A 69 4.978 -5.395 -1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.327 -5.277 -3.873 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.156 -3.766 -3.558 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.775 -4.927 -2.106 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.926 -6.442 -2.341 1.00 0.00 H new ATOM 172 N THR A 70 5.695 -2.148 -1.526 1.00 0.00 N ATOM 173 CA THR A 70 6.244 -1.101 -0.675 1.00 0.00 C ATOM 174 C THR A 70 5.748 0.282 -0.952 1.00 0.00 C ATOM 175 O THR A 70 5.729 1.128 -0.058 1.00 0.00 O ATOM 176 CB THR A 70 7.771 -1.145 -0.669 1.00 0.00 C ATOM 177 OG1 THR A 70 8.292 -0.364 0.391 1.00 0.00 O ATOM 178 CG2 THR A 70 8.393 -0.644 -1.957 1.00 0.00 C ATOM 0 H THR A 70 5.398 -1.856 -2.457 1.00 0.00 H new ATOM 0 HA THR A 70 5.866 -1.332 0.321 1.00 0.00 H new ATOM 0 HB THR A 70 8.027 -2.198 -0.547 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.271 -0.407 0.378 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.479 -0.703 -1.884 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.052 -1.259 -2.789 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.097 0.391 -2.126 1.00 0.00 H new