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 Single : A 1 GLY N :NH3+ -143:sc= 0.00905 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.422 USER MOD Single : A 8 THR OG1 : rot -41:sc= 0.114 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.552 0.379 4.053 1.00 0.00 N ATOM 2 CA GLY A 1 -6.779 -0.195 2.697 1.00 0.00 C ATOM 3 C GLY A 1 -5.444 -0.310 1.960 1.00 0.00 C ATOM 4 O GLY A 1 -4.448 -0.723 2.520 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.193 -0.075 4.734 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.567 0.212 4.340 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.737 1.402 4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.246 -1.176 2.780 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.464 0.438 2.133 1.00 0.00 H new ATOM 10 N TYR A 2 -5.414 0.055 0.707 1.00 0.00 N ATOM 11 CA TYR A 2 -4.143 -0.034 -0.065 1.00 0.00 C ATOM 12 C TYR A 2 -3.119 0.939 0.520 1.00 0.00 C ATOM 13 O TYR A 2 -3.334 2.134 0.558 1.00 0.00 O ATOM 14 CB TYR A 2 -4.409 0.326 -1.529 1.00 0.00 C ATOM 15 CG TYR A 2 -3.107 0.316 -2.293 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.598 -0.887 -2.793 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.409 1.512 -2.501 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.390 -0.897 -3.501 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.202 1.504 -3.210 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.693 0.299 -3.710 1.00 0.00 C ATOM 21 OH TYR A 2 0.497 0.290 -4.409 1.00 0.00 O ATOM 0 H TYR A 2 -6.215 0.411 0.185 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.753 -1.050 -0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.107 -0.386 -1.969 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.874 1.310 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.137 -1.809 -2.633 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.802 2.441 -2.114 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.996 -1.826 -3.885 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.664 2.426 -3.371 1.00 0.00 H new ATOM 0 HH TYR A 2 0.850 1.202 -4.465 1.00 0.00 H new ATOM 31 N ASP A 3 -2.002 0.437 0.974 1.00 0.00 N ATOM 32 CA ASP A 3 -0.964 1.333 1.554 1.00 0.00 C ATOM 33 C ASP A 3 -0.098 1.903 0.423 1.00 0.00 C ATOM 34 O ASP A 3 0.613 1.169 -0.232 1.00 0.00 O ATOM 35 CB ASP A 3 -0.081 0.532 2.513 1.00 0.00 C ATOM 36 CG ASP A 3 -0.061 1.217 3.881 1.00 0.00 C ATOM 37 OD1 ASP A 3 -0.268 2.418 3.922 1.00 0.00 O ATOM 38 OD2 ASP A 3 0.163 0.529 4.863 1.00 0.00 O ATOM 0 H ASP A 3 -1.765 -0.555 0.968 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.445 2.148 2.095 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.460 -0.485 2.609 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.932 0.459 2.116 1.00 0.00 H new ATOM 43 N PRO A 4 -0.181 3.196 0.224 1.00 0.00 N ATOM 44 CA PRO A 4 0.592 3.883 -0.825 1.00 0.00 C ATOM 45 C PRO A 4 2.046 4.067 -0.383 1.00 0.00 C ATOM 46 O PRO A 4 2.909 4.395 -1.174 1.00 0.00 O ATOM 47 CB PRO A 4 -0.115 5.234 -0.967 1.00 0.00 C ATOM 48 CG PRO A 4 -0.872 5.472 0.361 1.00 0.00 C ATOM 49 CD PRO A 4 -1.045 4.091 1.022 1.00 0.00 C ATOM 0 HA PRO A 4 0.630 3.329 -1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.605 6.031 -1.152 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.805 5.225 -1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.313 6.145 1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.840 5.938 0.177 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.741 4.109 2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.085 3.766 0.998 1.00 0.00 H new ATOM 57 N GLU A 5 2.325 3.854 0.873 1.00 0.00 N ATOM 58 CA GLU A 5 3.723 4.015 1.364 1.00 0.00 C ATOM 59 C GLU A 5 4.505 2.724 1.104 1.00 0.00 C ATOM 60 O GLU A 5 5.565 2.739 0.510 1.00 0.00 O ATOM 61 CB GLU A 5 3.706 4.307 2.867 1.00 0.00 C ATOM 62 CG GLU A 5 4.287 5.698 3.124 1.00 0.00 C ATOM 63 CD GLU A 5 4.940 5.732 4.506 1.00 0.00 C ATOM 64 OE1 GLU A 5 5.881 4.984 4.713 1.00 0.00 O ATOM 65 OE2 GLU A 5 4.487 6.504 5.335 1.00 0.00 O ATOM 0 H GLU A 5 1.646 3.575 1.581 1.00 0.00 H new ATOM 0 HA GLU A 5 4.200 4.842 0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.686 4.252 3.247 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.287 3.555 3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.022 5.944 2.357 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.500 6.449 3.064 1.00 0.00 H new ATOM 72 N THR A 6 3.990 1.607 1.541 1.00 0.00 N ATOM 73 CA THR A 6 4.703 0.318 1.315 1.00 0.00 C ATOM 74 C THR A 6 4.365 -0.212 -0.081 1.00 0.00 C ATOM 75 O THR A 6 5.232 -0.626 -0.825 1.00 0.00 O ATOM 76 CB THR A 6 4.266 -0.701 2.371 1.00 0.00 C ATOM 77 OG1 THR A 6 2.872 -0.950 2.238 1.00 0.00 O ATOM 78 CG2 THR A 6 4.558 -0.146 3.766 1.00 0.00 C ATOM 0 H THR A 6 3.106 1.532 2.045 1.00 0.00 H new ATOM 0 HA THR A 6 5.778 0.478 1.392 1.00 0.00 H new ATOM 0 HB THR A 6 4.816 -1.632 2.230 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.591 -1.603 2.912 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.247 -0.871 4.518 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.627 0.045 3.865 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.009 0.784 3.910 1.00 0.00 H new ATOM 86 N GLY A 7 3.111 -0.199 -0.444 1.00 0.00 N ATOM 87 CA GLY A 7 2.721 -0.698 -1.793 1.00 0.00 C ATOM 88 C GLY A 7 2.411 -2.195 -1.722 1.00 0.00 C ATOM 89 O GLY A 7 3.064 -3.004 -2.352 1.00 0.00 O ATOM 0 H GLY A 7 2.341 0.135 0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.849 -0.153 -2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.527 -0.517 -2.505 1.00 0.00 H new ATOM 93 N THR A 8 1.417 -2.571 -0.964 1.00 0.00 N ATOM 94 CA THR A 8 1.065 -4.016 -0.860 1.00 0.00 C ATOM 95 C THR A 8 -0.376 -4.161 -0.395 1.00 0.00 C ATOM 96 O THR A 8 -0.923 -3.294 0.258 1.00 0.00 O ATOM 97 CB THR A 8 1.995 -4.707 0.140 1.00 0.00 C ATOM 98 OG1 THR A 8 3.307 -4.175 0.012 1.00 0.00 O ATOM 99 CG2 THR A 8 2.020 -6.211 -0.139 1.00 0.00 C ATOM 0 H THR A 8 0.834 -1.941 -0.413 1.00 0.00 H new ATOM 0 HA THR A 8 1.179 -4.481 -1.839 1.00 0.00 H new ATOM 0 HB THR A 8 1.632 -4.535 1.153 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.516 -4.044 -0.936 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.683 -6.702 0.574 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.013 -6.617 -0.038 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.382 -6.387 -1.152 1.00 0.00 H new ATOM 107 N TRP A 9 -0.998 -5.251 -0.736 1.00 0.00 N ATOM 108 CA TRP A 9 -2.401 -5.456 -0.329 1.00 0.00 C ATOM 109 C TRP A 9 -2.449 -6.246 0.981 1.00 0.00 C ATOM 110 O TRP A 9 -2.508 -7.459 0.983 1.00 0.00 O ATOM 111 CB TRP A 9 -3.138 -6.226 -1.426 1.00 0.00 C ATOM 112 CG TRP A 9 -4.164 -5.337 -2.043 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.503 -5.330 -3.351 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.985 -4.326 -1.401 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.487 -4.377 -3.552 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.818 -3.732 -2.376 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.085 -3.872 -0.075 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.722 -2.721 -2.047 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -5.993 -2.856 0.263 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.810 -2.281 -0.722 1.00 0.00 C ATOM 0 H TRP A 9 -0.588 -6.009 -1.282 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.882 -4.489 -0.178 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.433 -6.568 -2.183 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.612 -7.114 -1.008 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.076 -5.964 -4.114 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.914 -4.176 -4.456 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.459 -4.308 0.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.349 -2.282 -2.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.063 -2.516 1.286 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.506 -1.499 -0.457 1.00 0.00 H new ATOM 131 N GLY A 10 -2.422 -5.567 2.095 1.00 0.00 N ATOM 132 CA GLY A 10 -2.465 -6.281 3.403 1.00 0.00 C ATOM 133 C GLY A 10 -1.281 -7.245 3.500 1.00 0.00 C ATOM 134 O GLY A 10 -1.377 -8.198 4.255 1.00 0.00 O ATOM 135 OXT GLY A 10 -0.297 -7.013 2.816 1.00 0.00 O ATOM 0 H GLY A 10 -2.372 -4.550 2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.430 -5.563 4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.402 -6.829 3.499 1.00 0.00 H new TER 139 GLY A 10