USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 6 HIS : no HD1:sc=-0.00931 X(o=-0.0093,f=-0.11) USER MOD Single : A 8 SER OG : rot 81:sc= 1.28 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.752 0.171 -8.856 1.00 1.00 N ATOM 26 CA GLU A 3 -3.375 -1.078 -8.216 1.00 1.00 C ATOM 27 C GLU A 3 -2.092 -0.891 -7.403 1.00 1.00 C ATOM 28 O GLU A 3 -1.909 -1.532 -6.369 1.00 1.00 O ATOM 29 CB GLU A 3 -3.214 -2.196 -9.248 1.00 1.00 C ATOM 30 CG GLU A 3 -4.454 -2.304 -10.137 1.00 1.00 C ATOM 31 CD GLU A 3 -5.734 -2.284 -9.298 1.00 1.00 C ATOM 32 OE1 GLU A 3 -5.894 -3.220 -8.485 1.00 1.00 O ATOM 33 OE2 GLU A 3 -6.522 -1.334 -9.489 1.00 1.00 O ATOM 0 HA GLU A 3 -4.174 -1.371 -7.535 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -2.336 -2.003 -9.864 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -3.044 -3.144 -8.738 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -4.469 -1.479 -10.849 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -4.410 -3.225 -10.718 1.00 1.00 H new ATOM 40 N PHE A 4 -1.236 -0.011 -7.902 1.00 1.00 N ATOM 41 CA PHE A 4 0.009 0.292 -7.218 1.00 1.00 C ATOM 42 C PHE A 4 -0.255 0.958 -5.867 1.00 1.00 C ATOM 43 O PHE A 4 0.393 0.634 -4.873 1.00 1.00 O ATOM 44 CB PHE A 4 0.784 1.263 -8.110 1.00 1.00 C ATOM 45 CG PHE A 4 2.023 1.866 -7.445 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.210 1.203 -7.491 1.00 1.00 C ATOM 47 CD2 PHE A 4 1.938 3.064 -6.807 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.360 1.762 -6.874 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.088 3.623 -6.189 1.00 1.00 C ATOM 50 CZ PHE A 4 4.275 2.960 -6.236 1.00 1.00 C ATOM 0 H PHE A 4 -1.381 0.502 -8.772 1.00 1.00 H new ATOM 0 HA PHE A 4 0.567 -0.627 -7.036 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.089 0.742 -9.018 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.118 2.071 -8.414 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.278 0.251 -7.997 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.996 3.590 -6.770 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.302 1.236 -6.911 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.020 4.574 -5.682 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.150 3.385 -5.767 1.00 1.00 H new ATOM 60 N ARG A 5 -1.209 1.878 -5.874 1.00 1.00 N ATOM 61 CA ARG A 5 -1.523 2.639 -4.676 1.00 1.00 C ATOM 62 C ARG A 5 -2.317 1.777 -3.693 1.00 1.00 C ATOM 63 O ARG A 5 -2.224 1.966 -2.481 1.00 1.00 O ATOM 64 CB ARG A 5 -2.333 3.891 -5.016 1.00 1.00 C ATOM 65 CG ARG A 5 -1.511 4.863 -5.866 1.00 1.00 C ATOM 66 CD ARG A 5 -2.212 6.218 -5.981 1.00 1.00 C ATOM 67 NE ARG A 5 -3.477 6.071 -6.736 1.00 1.00 N ATOM 68 CZ ARG A 5 -3.557 6.068 -8.073 1.00 1.00 C ATOM 69 NH1 ARG A 5 -2.442 6.148 -8.812 1.00 1.00 N ATOM 70 NH2 ARG A 5 -4.753 5.985 -8.672 1.00 1.00 N ATOM 0 H ARG A 5 -1.774 2.114 -6.690 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.581 2.943 -4.219 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.238 3.608 -5.554 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.649 4.384 -4.097 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.525 4.996 -5.421 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -1.358 4.443 -6.860 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.416 6.617 -4.987 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -1.560 6.933 -6.483 1.00 1.00 H new ATOM 0 HE ARG A 5 -4.341 5.965 -6.205 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -1.532 6.211 -8.356 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -2.504 6.146 -9.830 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -5.602 5.924 -8.110 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -4.814 5.983 -9.690 1.00 1.00 H new ATOM 84 N HIS A 6 -3.081 0.849 -4.251 1.00 1.00 N ATOM 85 CA HIS A 6 -3.777 -0.135 -3.440 1.00 1.00 C ATOM 86 C HIS A 6 -2.759 -0.970 -2.661 1.00 1.00 C ATOM 87 O HIS A 6 -2.872 -1.115 -1.444 1.00 1.00 O ATOM 88 CB HIS A 6 -4.708 -0.989 -4.303 1.00 1.00 C ATOM 89 CG HIS A 6 -5.844 -0.217 -4.931 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.403 0.905 -4.344 1.00 1.00 N ATOM 91 CD2 HIS A 6 -6.518 -0.416 -6.100 1.00 1.00 C ATOM 92 CE1 HIS A 6 -7.369 1.352 -5.132 1.00 1.00 C ATOM 93 NE2 HIS A 6 -7.439 0.532 -6.220 1.00 1.00 N ATOM 0 H HIS A 6 -3.233 0.758 -5.255 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.413 0.371 -2.713 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -4.123 -1.461 -5.092 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -5.122 -1.790 -3.690 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -6.333 -1.210 -6.808 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.992 2.214 -4.946 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -8.092 0.631 -6.998 1.00 1.00 H new ATOM 101 N ASP A 7 -1.788 -1.496 -3.393 1.00 1.00 N ATOM 102 CA ASP A 7 -0.793 -2.371 -2.797 1.00 1.00 C ATOM 103 C ASP A 7 0.045 -1.575 -1.794 1.00 1.00 C ATOM 104 O ASP A 7 0.417 -2.092 -0.742 1.00 1.00 O ATOM 105 CB ASP A 7 0.152 -2.934 -3.861 1.00 1.00 C ATOM 106 CG ASP A 7 1.130 -3.998 -3.359 1.00 1.00 C ATOM 107 OD1 ASP A 7 0.641 -4.984 -2.766 1.00 1.00 O ATOM 108 OD2 ASP A 7 2.345 -3.802 -3.579 1.00 1.00 O ATOM 0 H ASP A 7 -1.669 -1.333 -4.393 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.316 -3.192 -2.307 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -0.445 -3.362 -4.666 1.00 1.00 H new ATOM 0 HB3 ASP A 7 0.723 -2.111 -4.291 1.00 1.00 H new ATOM 113 N SER A 8 0.317 -0.329 -2.156 1.00 1.00 N ATOM 114 CA SER A 8 1.058 0.560 -1.278 1.00 1.00 C ATOM 115 C SER A 8 0.313 0.728 0.047 1.00 1.00 C ATOM 116 O SER A 8 0.915 0.648 1.117 1.00 1.00 O ATOM 117 CB SER A 8 1.284 1.922 -1.937 1.00 1.00 C ATOM 118 OG SER A 8 2.066 1.819 -3.123 1.00 1.00 O ATOM 0 H SER A 8 0.037 0.085 -3.045 1.00 1.00 H new ATOM 0 HA SER A 8 2.034 0.114 -1.084 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.321 2.373 -2.176 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.781 2.588 -1.232 1.00 1.00 H new ATOM 0 HG SER A 8 1.494 1.542 -3.869 1.00 1.00 H new ATOM 124 N GLY A 9 -0.987 0.957 -0.067 1.00 1.00 N ATOM 125 CA GLY A 9 -1.821 1.137 1.110 1.00 1.00 C ATOM 126 C GLY A 9 -1.801 -0.112 1.993 1.00 1.00 C ATOM 127 O GLY A 9 -1.675 -0.012 3.212 1.00 1.00 O ATOM 0 H GLY A 9 -1.483 1.022 -0.956 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.469 1.996 1.681 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.845 1.355 0.805 1.00 1.00 H new ATOM 131 N TYR A 10 -1.928 -1.260 1.343 1.00 1.00 N ATOM 132 CA TYR A 10 -1.948 -2.525 2.056 1.00 1.00 C ATOM 133 C TYR A 10 -0.622 -2.768 2.779 1.00 1.00 C ATOM 134 O TYR A 10 -0.610 -3.141 3.951 1.00 1.00 O ATOM 135 CB TYR A 10 -2.140 -3.607 0.990 1.00 1.00 C ATOM 136 CG TYR A 10 -1.547 -4.965 1.369 1.00 1.00 C ATOM 137 CD1 TYR A 10 -2.129 -5.718 2.368 1.00 1.00 C ATOM 138 CD2 TYR A 10 -0.430 -5.438 0.710 1.00 1.00 C ATOM 139 CE1 TYR A 10 -1.571 -6.997 2.725 1.00 1.00 C ATOM 140 CE2 TYR A 10 0.128 -6.717 1.067 1.00 1.00 C ATOM 141 CZ TYR A 10 -0.470 -7.433 2.056 1.00 1.00 C ATOM 142 OH TYR A 10 0.058 -8.641 2.393 1.00 1.00 O ATOM 0 H TYR A 10 -2.018 -1.340 0.330 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.740 -2.531 2.805 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.206 -3.728 0.798 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.685 -3.270 0.059 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -3.004 -5.348 2.883 1.00 1.00 H new ATOM 0 HD2 TYR A 10 0.025 -4.849 -0.073 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.016 -7.596 3.506 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.002 -7.099 0.560 1.00 1.00 H new ATOM 0 HH TYR A 10 0.841 -8.824 1.832 1.00 1.00 H new ATOM 152 N GLU A 11 0.462 -2.548 2.050 1.00 1.00 N ATOM 153 CA GLU A 11 1.789 -2.783 2.593 1.00 1.00 C ATOM 154 C GLU A 11 1.994 -1.962 3.868 1.00 1.00 C ATOM 155 O GLU A 11 2.597 -2.440 4.828 1.00 1.00 O ATOM 156 CB GLU A 11 2.869 -2.465 1.557 1.00 1.00 C ATOM 157 CG GLU A 11 3.014 -3.606 0.548 1.00 1.00 C ATOM 158 CD GLU A 11 3.764 -4.790 1.163 1.00 1.00 C ATOM 159 OE1 GLU A 11 5.008 -4.695 1.241 1.00 1.00 O ATOM 160 OE2 GLU A 11 3.076 -5.762 1.542 1.00 1.00 O ATOM 0 H GLU A 11 0.449 -2.210 1.088 1.00 1.00 H new ATOM 0 HA GLU A 11 1.875 -3.840 2.847 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.616 -1.543 1.034 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.821 -2.296 2.059 1.00 1.00 H new ATOM 0 HG2 GLU A 11 2.028 -3.929 0.215 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.548 -3.251 -0.334 1.00 1.00 H new ATOM 167 N VAL A 12 1.481 -0.741 3.836 1.00 1.00 N ATOM 168 CA VAL A 12 1.623 0.159 4.968 1.00 1.00 C ATOM 169 C VAL A 12 0.703 -0.302 6.100 1.00 1.00 C ATOM 170 O VAL A 12 1.116 -0.359 7.257 1.00 1.00 O ATOM 171 CB VAL A 12 1.352 1.600 4.528 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.145 2.513 5.737 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.480 2.120 3.634 1.00 1.00 C ATOM 0 H VAL A 12 0.967 -0.354 3.045 1.00 1.00 H new ATOM 0 HA VAL A 12 2.644 0.135 5.349 1.00 1.00 H new ATOM 0 HB VAL A 12 0.432 1.605 3.944 1.00 1.00 H new ATOM 0 HG11 VAL A 12 0.954 3.531 5.396 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.293 2.160 6.318 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.040 2.501 6.360 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.264 3.146 3.335 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.421 2.093 4.183 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.560 1.492 2.746 1.00 1.00 H new