USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 61 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 6 THR OG1 : rot 98:sc= 0.253 USER MOD Set 1.2: A 8 THR OG1 : rot 78:sc= 0.273 USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0091 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.972 -2.225 3.126 1.00 0.00 N ATOM 2 CA GLY A 1 -6.649 -0.849 2.654 1.00 0.00 C ATOM 3 C GLY A 1 -5.303 -0.861 1.928 1.00 0.00 C ATOM 4 O GLY A 1 -4.362 -1.501 2.353 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.301 -2.186 4.112 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.719 -2.631 2.527 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.121 -2.820 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.431 -0.489 1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.612 -0.162 3.500 1.00 0.00 H new ATOM 10 N TYR A 2 -5.205 -0.157 0.833 1.00 0.00 N ATOM 11 CA TYR A 2 -3.920 -0.128 0.080 1.00 0.00 C ATOM 12 C TYR A 2 -2.988 0.911 0.704 1.00 0.00 C ATOM 13 O TYR A 2 -3.385 2.022 0.993 1.00 0.00 O ATOM 14 CB TYR A 2 -4.191 0.242 -1.380 1.00 0.00 C ATOM 15 CG TYR A 2 -2.882 0.335 -2.127 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.176 1.542 -2.151 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.375 -0.788 -2.795 1.00 0.00 C ATOM 18 CE1 TYR A 2 -0.962 1.630 -2.842 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.160 -0.700 -3.486 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.454 0.509 -3.509 1.00 0.00 C ATOM 21 OH TYR A 2 0.744 0.594 -4.190 1.00 0.00 O ATOM 0 H TYR A 2 -5.959 0.398 0.428 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.451 -1.111 0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.834 -0.507 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.721 1.193 -1.433 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.568 2.407 -1.636 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.921 -1.720 -2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.417 2.562 -2.861 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.768 -1.564 -4.001 1.00 0.00 H new ATOM 0 HH TYR A 2 0.952 -0.274 -4.595 1.00 0.00 H new ATOM 31 N ASP A 3 -1.750 0.558 0.913 1.00 0.00 N ATOM 32 CA ASP A 3 -0.793 1.525 1.519 1.00 0.00 C ATOM 33 C ASP A 3 0.050 2.167 0.409 1.00 0.00 C ATOM 34 O ASP A 3 0.803 1.486 -0.259 1.00 0.00 O ATOM 35 CB ASP A 3 0.129 0.783 2.489 1.00 0.00 C ATOM 36 CG ASP A 3 0.289 1.603 3.769 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.296 2.819 3.673 1.00 0.00 O ATOM 38 OD2 ASP A 3 0.403 1.002 4.826 1.00 0.00 O ATOM 0 H ASP A 3 -1.360 -0.358 0.690 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.343 2.298 2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.285 -0.198 2.722 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.102 0.617 2.027 1.00 0.00 H new ATOM 43 N PRO A 4 -0.095 3.460 0.246 1.00 0.00 N ATOM 44 CA PRO A 4 0.651 4.212 -0.778 1.00 0.00 C ATOM 45 C PRO A 4 2.096 4.432 -0.321 1.00 0.00 C ATOM 46 O PRO A 4 2.915 4.956 -1.049 1.00 0.00 O ATOM 47 CB PRO A 4 -0.108 5.539 -0.877 1.00 0.00 C ATOM 48 CG PRO A 4 -0.878 5.700 0.454 1.00 0.00 C ATOM 49 CD PRO A 4 -1.008 4.290 1.059 1.00 0.00 C ATOM 0 HA PRO A 4 0.711 3.697 -1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.580 6.370 -1.031 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.794 5.532 -1.724 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.344 6.365 1.133 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.860 6.140 0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.724 4.281 2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.034 3.926 1.003 1.00 0.00 H new ATOM 57 N GLU A 5 2.415 4.025 0.877 1.00 0.00 N ATOM 58 CA GLU A 5 3.806 4.200 1.381 1.00 0.00 C ATOM 59 C GLU A 5 4.647 2.995 0.957 1.00 0.00 C ATOM 60 O GLU A 5 5.727 3.135 0.419 1.00 0.00 O ATOM 61 CB GLU A 5 3.786 4.299 2.908 1.00 0.00 C ATOM 62 CG GLU A 5 5.214 4.483 3.427 1.00 0.00 C ATOM 63 CD GLU A 5 5.770 5.818 2.929 1.00 0.00 C ATOM 64 OE1 GLU A 5 6.037 5.920 1.743 1.00 0.00 O ATOM 65 OE2 GLU A 5 5.921 6.714 3.741 1.00 0.00 O ATOM 0 H GLU A 5 1.771 3.578 1.530 1.00 0.00 H new ATOM 0 HA GLU A 5 4.236 5.112 0.966 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.163 5.137 3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.346 3.398 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.222 4.457 4.517 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.845 3.663 3.084 1.00 0.00 H new ATOM 72 N THR A 6 4.155 1.809 1.194 1.00 0.00 N ATOM 73 CA THR A 6 4.918 0.591 0.801 1.00 0.00 C ATOM 74 C THR A 6 4.239 -0.062 -0.405 1.00 0.00 C ATOM 75 O THR A 6 4.888 -0.507 -1.330 1.00 0.00 O ATOM 76 CB THR A 6 4.941 -0.398 1.970 1.00 0.00 C ATOM 77 OG1 THR A 6 3.732 -1.145 1.978 1.00 0.00 O ATOM 78 CG2 THR A 6 5.079 0.368 3.287 1.00 0.00 C ATOM 0 H THR A 6 3.257 1.631 1.643 1.00 0.00 H new ATOM 0 HA THR A 6 5.940 0.868 0.541 1.00 0.00 H new ATOM 0 HB THR A 6 5.787 -1.076 1.857 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.878 -2.009 1.539 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.095 -0.337 4.118 1.00 0.00 H new ATOM 0 HG22 THR A 6 6.006 0.941 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.234 1.047 3.403 1.00 0.00 H new ATOM 86 N GLY A 7 2.934 -0.117 -0.403 1.00 0.00 N ATOM 87 CA GLY A 7 2.211 -0.736 -1.550 1.00 0.00 C ATOM 88 C GLY A 7 1.896 -2.199 -1.233 1.00 0.00 C ATOM 89 O GLY A 7 2.579 -3.100 -1.679 1.00 0.00 O ATOM 0 H GLY A 7 2.338 0.240 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.289 -0.190 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.819 -0.672 -2.452 1.00 0.00 H new ATOM 93 N THR A 8 0.866 -2.446 -0.469 1.00 0.00 N ATOM 94 CA THR A 8 0.514 -3.854 -0.132 1.00 0.00 C ATOM 95 C THR A 8 -0.985 -3.967 0.112 1.00 0.00 C ATOM 96 O THR A 8 -1.631 -3.032 0.544 1.00 0.00 O ATOM 97 CB THR A 8 1.272 -4.291 1.122 1.00 0.00 C ATOM 98 OG1 THR A 8 2.391 -3.436 1.318 1.00 0.00 O ATOM 99 CG2 THR A 8 1.751 -5.734 0.952 1.00 0.00 C ATOM 0 H THR A 8 0.255 -1.736 -0.065 1.00 0.00 H new ATOM 0 HA THR A 8 0.793 -4.500 -0.965 1.00 0.00 H new ATOM 0 HB THR A 8 0.613 -4.230 1.988 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.091 -2.589 1.710 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.291 -6.046 1.846 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.892 -6.387 0.801 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.412 -5.799 0.088 1.00 0.00 H new ATOM 107 N TRP A 9 -1.546 -5.107 -0.175 1.00 0.00 N ATOM 108 CA TRP A 9 -2.995 -5.287 0.024 1.00 0.00 C ATOM 109 C TRP A 9 -3.255 -6.005 1.350 1.00 0.00 C ATOM 110 O TRP A 9 -4.302 -5.863 1.949 1.00 0.00 O ATOM 111 CB TRP A 9 -3.563 -6.111 -1.133 1.00 0.00 C ATOM 112 CG TRP A 9 -4.331 -5.214 -2.046 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.338 -5.291 -3.396 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.201 -4.105 -1.694 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.165 -4.300 -3.894 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.721 -3.542 -2.882 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.585 -3.543 -0.468 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.595 -2.456 -2.854 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.464 -2.448 -0.432 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.970 -1.906 -1.624 1.00 0.00 C ATOM 0 H TRP A 9 -1.054 -5.922 -0.541 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.482 -4.312 0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.755 -6.599 -1.678 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.210 -6.900 -0.750 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.789 -6.008 -3.988 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.342 -4.148 -4.887 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.203 -3.955 0.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -6.979 -2.043 -3.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.752 -2.021 0.517 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.648 -1.066 -1.591 1.00 0.00 H new ATOM 131 N GLY A 10 -2.308 -6.775 1.815 1.00 0.00 N ATOM 132 CA GLY A 10 -2.504 -7.500 3.102 1.00 0.00 C ATOM 133 C GLY A 10 -1.339 -7.194 4.045 1.00 0.00 C ATOM 134 O GLY A 10 -0.295 -7.803 3.881 1.00 0.00 O ATOM 135 OXT GLY A 10 -1.510 -6.355 4.915 1.00 0.00 O ATOM 0 H GLY A 10 -1.409 -6.933 1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.446 -7.199 3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.566 -8.573 2.921 1.00 0.00 H new TER 139 GLY A 10