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 -10:sc= 0.832 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= 0.385 K(o=0.38,f=-0.53) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.839 -1.807 5.592 1.00 0.00 N ATOM 2 CA SER A 57 -11.046 -0.726 6.237 1.00 0.00 C ATOM 3 C SER A 57 -10.970 0.506 5.350 1.00 0.00 C ATOM 4 O SER A 57 -11.570 0.554 4.276 1.00 0.00 O ATOM 5 CB SER A 57 -9.630 -1.243 6.513 1.00 0.00 C ATOM 6 OG SER A 57 -9.528 -2.633 6.248 1.00 0.00 O ATOM 0 HA SER A 57 -11.537 -0.444 7.169 1.00 0.00 H new ATOM 0 HB2 SER A 57 -8.915 -0.699 5.895 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.366 -1.048 7.552 1.00 0.00 H new ATOM 0 HG SER A 57 -10.423 -3.005 6.104 1.00 0.00 H new ATOM 11 N ASP A 58 -10.206 1.493 5.800 1.00 0.00 N ATOM 12 CA ASP A 58 -10.019 2.722 5.048 1.00 0.00 C ATOM 13 C ASP A 58 -9.403 2.412 3.686 1.00 0.00 C ATOM 14 O ASP A 58 -8.813 1.349 3.496 1.00 0.00 O ATOM 15 CB ASP A 58 -9.127 3.693 5.825 1.00 0.00 C ATOM 16 CG ASP A 58 -9.782 5.046 6.024 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.030 5.105 6.042 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.047 6.047 6.162 1.00 0.00 O ATOM 0 H ASP A 58 -9.704 1.463 6.688 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.991 3.192 4.897 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.886 3.262 6.797 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.185 3.823 5.292 1.00 0.00 H new ATOM 22 N PRO A 59 -9.532 3.332 2.720 1.00 0.00 N ATOM 23 CA PRO A 59 -8.987 3.148 1.368 1.00 0.00 C ATOM 24 C PRO A 59 -7.542 2.664 1.348 1.00 0.00 C ATOM 25 O PRO A 59 -7.025 2.257 0.308 1.00 0.00 O ATOM 26 CB PRO A 59 -9.081 4.545 0.766 1.00 0.00 C ATOM 27 CG PRO A 59 -10.240 5.173 1.457 1.00 0.00 C ATOM 28 CD PRO A 59 -10.228 4.628 2.860 1.00 0.00 C ATOM 0 HA PRO A 59 -9.535 2.379 0.824 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.165 5.111 0.933 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.237 4.503 -0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.152 6.259 1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.175 4.930 0.952 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.703 5.294 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.238 4.501 3.250 1.00 0.00 H new ATOM 33 N LEU A 60 -6.900 2.710 2.498 1.00 0.00 N ATOM 34 CA LEU A 60 -5.513 2.280 2.626 1.00 0.00 C ATOM 35 C LEU A 60 -5.373 0.794 2.315 1.00 0.00 C ATOM 36 O LEU A 60 -4.338 0.350 1.818 1.00 0.00 O ATOM 37 CB LEU A 60 -4.992 2.572 4.035 1.00 0.00 C ATOM 38 CG LEU A 60 -5.835 1.989 5.171 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.347 0.595 5.535 1.00 0.00 C ATOM 40 CD2 LEU A 60 -5.797 2.904 6.386 1.00 0.00 C ATOM 0 H LEU A 60 -7.317 3.043 3.367 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.918 2.840 1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.978 2.182 4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.930 3.652 4.166 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.868 1.913 4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.958 0.196 6.345 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.426 -0.057 4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.307 0.646 5.857 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.402 2.474 7.184 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.768 3.012 6.728 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.194 3.883 6.117 1.00 0.00 H new ATOM 51 N GLU A 61 -6.419 0.029 2.611 1.00 0.00 N ATOM 52 CA GLU A 61 -6.404 -1.408 2.361 1.00 0.00 C ATOM 53 C GLU A 61 -6.238 -1.697 0.875 1.00 0.00 C ATOM 54 O GLU A 61 -5.424 -2.534 0.482 1.00 0.00 O ATOM 55 CB GLU A 61 -7.681 -2.064 2.890 1.00 0.00 C ATOM 56 CG GLU A 61 -8.957 -1.359 2.458 1.00 0.00 C ATOM 57 CD GLU A 61 -9.734 -2.144 1.419 1.00 0.00 C ATOM 58 OE1 GLU A 61 -9.099 -2.863 0.620 1.00 0.00 O ATOM 59 OE2 GLU A 61 -10.979 -2.040 1.405 1.00 0.00 O ATOM 0 H GLU A 61 -7.284 0.378 3.023 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.552 -1.832 2.892 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.715 -3.099 2.549 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.641 -2.089 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.589 -1.193 3.330 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.707 -0.378 2.054 1.00 0.00 H new ATOM 64 N GLU A 62 -7.001 -0.992 0.054 1.00 0.00 N ATOM 65 CA GLU A 62 -6.924 -1.165 -1.389 1.00 0.00 C ATOM 66 C GLU A 62 -5.576 -0.711 -1.906 1.00 0.00 C ATOM 67 O GLU A 62 -5.102 -1.183 -2.938 1.00 0.00 O ATOM 68 CB GLU A 62 -8.024 -0.390 -2.103 1.00 0.00 C ATOM 69 CG GLU A 62 -9.420 -0.936 -1.854 1.00 0.00 C ATOM 70 CD GLU A 62 -9.608 -2.333 -2.412 1.00 0.00 C ATOM 71 OE1 GLU A 62 -8.990 -3.275 -1.874 1.00 0.00 O ATOM 72 OE2 GLU A 62 -10.376 -2.486 -3.386 1.00 0.00 O ATOM 0 H GLU A 62 -7.680 -0.295 0.361 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.056 -2.227 -1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -7.989 0.651 -1.782 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.826 -0.400 -3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.616 -0.948 -0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.153 -0.267 -2.304 1.00 0.00 H new ATOM 77 N TYR A 63 -4.957 0.220 -1.194 1.00 0.00 N ATOM 78 CA TYR A 63 -3.666 0.726 -1.612 1.00 0.00 C ATOM 79 C TYR A 63 -2.667 -0.399 -1.735 1.00 0.00 C ATOM 80 O TYR A 63 -2.151 -0.656 -2.819 1.00 0.00 O ATOM 81 CB TYR A 63 -3.139 1.778 -0.651 1.00 0.00 C ATOM 82 CG TYR A 63 -3.109 3.150 -1.265 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.165 3.597 -2.045 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.020 3.983 -1.092 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.138 4.842 -2.630 1.00 0.00 C ATOM 86 CE2 TYR A 63 -1.979 5.230 -1.677 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.041 5.659 -2.446 1.00 0.00 C ATOM 88 OH TYR A 63 -3.005 6.903 -3.033 1.00 0.00 O ATOM 0 H TYR A 63 -5.325 0.633 -0.337 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.802 1.193 -2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.764 1.796 0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.134 1.504 -0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.022 2.958 -2.196 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.188 3.651 -0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.971 5.178 -3.230 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.120 5.868 -1.534 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.163 7.349 -2.803 1.00 0.00 H new ATOM 97 N CYS A 64 -2.397 -1.089 -0.631 1.00 0.00 N ATOM 98 CA CYS A 64 -1.461 -2.192 -0.683 1.00 0.00 C ATOM 99 C CYS A 64 -1.993 -3.262 -1.632 1.00 0.00 C ATOM 100 O CYS A 64 -1.235 -4.072 -2.154 1.00 0.00 O ATOM 101 CB CYS A 64 -1.176 -2.774 0.710 1.00 0.00 C ATOM 102 SG CYS A 64 0.217 -1.968 1.585 1.00 0.00 S ATOM 0 H CYS A 64 -2.804 -0.906 0.286 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.509 -1.818 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.075 -2.685 1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.962 -3.838 0.611 1.00 0.00 H new ATOM 0 HG CYS A 64 0.379 -2.525 2.749 1.00 0.00 H new ATOM 106 N LYS A 65 -3.302 -3.240 -1.891 1.00 0.00 N ATOM 107 CA LYS A 65 -3.889 -4.195 -2.820 1.00 0.00 C ATOM 108 C LYS A 65 -3.346 -3.909 -4.215 1.00 0.00 C ATOM 109 O LYS A 65 -2.997 -4.825 -4.959 1.00 0.00 O ATOM 110 CB LYS A 65 -5.417 -4.109 -2.806 1.00 0.00 C ATOM 111 CG LYS A 65 -6.094 -5.146 -3.690 1.00 0.00 C ATOM 112 CD LYS A 65 -6.427 -4.581 -5.062 1.00 0.00 C ATOM 113 CE LYS A 65 -7.335 -3.364 -4.963 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.407 -3.383 -5.995 1.00 0.00 N ATOM 0 H LYS A 65 -3.962 -2.582 -1.477 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.620 -5.207 -2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.770 -4.231 -1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.719 -3.114 -3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.441 -6.012 -3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.007 -5.495 -3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.506 -4.307 -5.576 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.912 -5.349 -5.664 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.787 -3.328 -3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.740 -2.458 -5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.003 -2.537 -5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.977 -3.391 -6.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.991 -4.235 -5.873 1.00 0.00 H new ATOM 124 N ASP A 66 -3.239 -2.619 -4.546 1.00 0.00 N ATOM 125 CA ASP A 66 -2.689 -2.212 -5.836 1.00 0.00 C ATOM 126 C ASP A 66 -1.167 -2.110 -5.732 1.00 0.00 C ATOM 127 O ASP A 66 -0.440 -2.444 -6.667 1.00 0.00 O ATOM 128 CB ASP A 66 -3.282 -0.870 -6.272 1.00 0.00 C ATOM 129 CG ASP A 66 -4.541 -1.035 -7.099 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.681 -2.083 -7.764 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.388 -0.118 -7.082 1.00 0.00 O ATOM 0 H ASP A 66 -3.524 -1.847 -3.943 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.949 -2.959 -6.585 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.507 -0.271 -5.389 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.540 -0.319 -6.850 1.00 0.00 H new ATOM 135 N ASN A 67 -0.699 -1.671 -4.563 1.00 0.00 N ATOM 136 CA ASN A 67 0.715 -1.542 -4.271 1.00 0.00 C ATOM 137 C ASN A 67 1.025 -2.428 -3.071 1.00 0.00 C ATOM 138 O ASN A 67 1.194 -1.943 -1.954 1.00 0.00 O ATOM 139 CB ASN A 67 1.011 -0.089 -3.940 1.00 0.00 C ATOM 140 CG ASN A 67 0.200 0.875 -4.774 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.674 1.412 -5.773 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.035 1.094 -4.356 1.00 0.00 N ATOM 0 H ASN A 67 -1.303 -1.394 -3.789 1.00 0.00 H new ATOM 0 HA ASN A 67 1.326 -1.844 -5.122 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.805 0.088 -2.884 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.072 0.106 -4.095 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.641 1.734 -4.869 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.382 0.623 -3.520 1.00 0.00 H new ATOM 148 N PRO A 68 1.045 -3.753 -3.281 1.00 0.00 N ATOM 149 CA PRO A 68 1.253 -4.720 -2.204 1.00 0.00 C ATOM 150 C PRO A 68 2.692 -4.938 -1.785 1.00 0.00 C ATOM 151 O PRO A 68 2.940 -5.783 -0.925 1.00 0.00 O ATOM 152 CB PRO A 68 0.685 -6.008 -2.794 1.00 0.00 C ATOM 153 CG PRO A 68 0.924 -5.883 -4.257 1.00 0.00 C ATOM 154 CD PRO A 68 0.800 -4.417 -4.576 1.00 0.00 C ATOM 0 HA PRO A 68 0.781 -4.366 -1.287 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.183 -6.886 -2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.377 -6.112 -2.573 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.912 -6.258 -4.524 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.198 -6.468 -4.822 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.527 -4.108 -5.328 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.188 -4.175 -4.969 1.00 0.00 H new ATOM 159 N GLU A 69 3.653 -4.220 -2.359 1.00 0.00 N ATOM 160 CA GLU A 69 5.021 -4.471 -1.933 1.00 0.00 C ATOM 161 C GLU A 69 5.611 -3.361 -1.066 1.00 0.00 C ATOM 162 O GLU A 69 5.991 -3.633 0.073 1.00 0.00 O ATOM 163 CB GLU A 69 5.910 -4.682 -3.159 1.00 0.00 C ATOM 164 CG GLU A 69 5.386 -5.742 -4.115 1.00 0.00 C ATOM 165 CD GLU A 69 6.486 -6.392 -4.928 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.446 -6.912 -4.321 1.00 0.00 O ATOM 167 OE2 GLU A 69 6.389 -6.382 -6.174 1.00 0.00 O ATOM 0 H GLU A 69 3.524 -3.505 -3.075 1.00 0.00 H new ATOM 0 HA GLU A 69 4.989 -5.367 -1.313 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.007 -3.737 -3.694 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.909 -4.965 -2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 69 4.858 -6.508 -3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 69 4.660 -5.289 -4.790 1.00 0.00 H new ATOM 172 N THR A 70 5.676 -2.112 -1.541 1.00 0.00 N ATOM 173 CA THR A 70 6.212 -1.070 -0.676 1.00 0.00 C ATOM 174 C THR A 70 5.707 0.313 -0.943 1.00 0.00 C ATOM 175 O THR A 70 5.676 1.148 -0.040 1.00 0.00 O ATOM 176 CB THR A 70 7.739 -1.102 -0.662 1.00 0.00 C ATOM 177 OG1 THR A 70 8.247 -0.359 0.430 1.00 0.00 O ATOM 178 CG2 THR A 70 8.365 -0.549 -1.926 1.00 0.00 C ATOM 0 H THR A 70 5.380 -1.813 -2.470 1.00 0.00 H new ATOM 0 HA THR A 70 5.830 -1.314 0.315 1.00 0.00 H new ATOM 0 HB THR A 70 8.002 -2.156 -0.579 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.226 -0.393 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.451 -0.602 -1.848 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.034 -1.136 -2.783 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.061 0.489 -2.058 1.00 0.00 H new