USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 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 7 ASN : amide:sc= -0.337 K(o=-0.34,f=-3.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.610 6.614 -3.444 1.00 0.00 N ATOM 68 CA PRO A 5 -8.187 6.208 -4.816 1.00 0.00 C ATOM 69 C PRO A 5 -6.805 5.550 -4.829 1.00 0.00 C ATOM 70 O PRO A 5 -6.112 5.516 -3.832 1.00 0.00 O ATOM 71 CB PRO A 5 -8.155 7.522 -5.594 1.00 0.00 C ATOM 72 CG PRO A 5 -7.937 8.586 -4.570 1.00 0.00 C ATOM 73 CD PRO A 5 -8.540 8.073 -3.262 1.00 0.00 C ATOM 0 HA PRO A 5 -8.863 5.466 -5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.355 7.520 -6.335 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.089 7.682 -6.133 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.874 8.794 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.412 9.519 -4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.919 8.338 -2.406 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.527 8.500 -3.084 1.00 0.00 H new ATOM 81 N GLU A 6 -6.400 5.027 -5.955 1.00 0.00 N ATOM 82 CA GLU A 6 -5.070 4.375 -6.038 1.00 0.00 C ATOM 83 C GLU A 6 -3.973 5.430 -5.853 1.00 0.00 C ATOM 84 O GLU A 6 -3.166 5.669 -6.728 1.00 0.00 O ATOM 85 CB GLU A 6 -4.922 3.691 -7.403 1.00 0.00 C ATOM 86 CG GLU A 6 -6.246 3.780 -8.166 1.00 0.00 C ATOM 87 CD GLU A 6 -6.461 5.213 -8.655 1.00 0.00 C ATOM 88 OE1 GLU A 6 -5.604 6.040 -8.396 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.479 5.458 -9.282 1.00 0.00 O ATOM 0 H GLU A 6 -6.938 5.025 -6.822 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.977 3.625 -5.253 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.127 4.168 -7.976 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.637 2.648 -7.270 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.236 3.094 -9.013 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.071 3.478 -7.520 1.00 0.00 H new ATOM 96 N ASN A 7 -3.937 6.058 -4.709 1.00 0.00 N ATOM 97 CA ASN A 7 -2.904 7.089 -4.449 1.00 0.00 C ATOM 98 C ASN A 7 -2.776 7.290 -2.936 1.00 0.00 C ATOM 99 O ASN A 7 -3.016 8.358 -2.411 1.00 0.00 O ATOM 100 CB ASN A 7 -3.308 8.403 -5.127 1.00 0.00 C ATOM 101 CG ASN A 7 -2.172 8.912 -5.999 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.061 8.423 -5.935 1.00 0.00 O ATOM 103 ND2 ASN A 7 -2.416 9.885 -6.821 1.00 0.00 N ATOM 0 H ASN A 7 -4.587 5.896 -3.940 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.944 6.768 -4.854 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.201 8.249 -5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.559 9.148 -4.372 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.673 10.245 -7.420 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.351 10.290 -6.869 1.00 0.00 H new ATOM 110 N TYR A 8 -2.407 6.254 -2.235 1.00 0.00 N ATOM 111 CA TYR A 8 -2.269 6.351 -0.754 1.00 0.00 C ATOM 112 C TYR A 8 -1.312 5.254 -0.280 1.00 0.00 C ATOM 113 O TYR A 8 -0.141 5.489 -0.053 1.00 0.00 O ATOM 114 CB TYR A 8 -3.649 6.137 -0.122 1.00 0.00 C ATOM 115 CG TYR A 8 -3.717 6.730 1.270 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.551 6.971 2.011 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.968 7.028 1.825 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.640 7.510 3.300 1.00 0.00 C ATOM 119 CE2 TYR A 8 -5.056 7.564 3.114 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.892 7.806 3.851 1.00 0.00 C ATOM 121 OH TYR A 8 -3.978 8.335 5.124 1.00 0.00 O ATOM 0 H TYR A 8 -2.193 5.337 -2.627 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.879 7.327 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.414 6.593 -0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.868 5.070 -0.076 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.585 6.741 1.587 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.867 6.843 1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.742 7.698 3.870 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.022 7.791 3.540 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.919 8.483 5.354 1.00 0.00 H new ATOM 131 N PHE A 9 -1.806 4.054 -0.142 1.00 0.00 N ATOM 132 CA PHE A 9 -0.941 2.927 0.302 1.00 0.00 C ATOM 133 C PHE A 9 -0.398 2.203 -0.919 1.00 0.00 C ATOM 134 O PHE A 9 -0.263 2.765 -1.986 1.00 0.00 O ATOM 135 CB PHE A 9 -1.769 1.947 1.139 1.00 0.00 C ATOM 136 CG PHE A 9 -2.528 1.009 0.225 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.535 1.507 -0.612 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.232 -0.362 0.220 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.243 0.639 -1.452 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.941 -1.228 -0.621 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.946 -0.728 -1.456 1.00 0.00 C ATOM 0 H PHE A 9 -2.779 3.805 -0.319 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.117 3.314 0.901 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.116 1.377 1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.466 2.495 1.774 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.766 2.562 -0.609 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.457 -0.750 0.865 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.019 1.025 -2.097 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.712 -2.283 -0.625 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.493 -1.397 -2.104 1.00 0.00 H new ATOM 151 N SER A 10 -0.093 0.954 -0.762 1.00 0.00 N ATOM 152 CA SER A 10 0.438 0.170 -1.907 1.00 0.00 C ATOM 153 C SER A 10 -0.724 -0.220 -2.820 1.00 0.00 C ATOM 154 O SER A 10 -1.332 -1.258 -2.659 1.00 0.00 O ATOM 155 CB SER A 10 1.122 -1.093 -1.385 1.00 0.00 C ATOM 156 OG SER A 10 2.206 -1.428 -2.242 1.00 0.00 O ATOM 0 H SER A 10 -0.188 0.437 0.112 1.00 0.00 H new ATOM 0 HA SER A 10 1.161 0.768 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.483 -0.932 -0.369 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.409 -1.916 -1.343 1.00 0.00 H new ATOM 0 HG SER A 10 2.648 -2.237 -1.909 1.00 0.00 H new ATOM 162 N GLU A 11 -1.048 0.616 -3.768 1.00 0.00 N ATOM 163 CA GLU A 11 -2.172 0.303 -4.680 1.00 0.00 C ATOM 164 C GLU A 11 -1.697 -0.652 -5.769 1.00 0.00 C ATOM 165 O GLU A 11 -2.107 -0.576 -6.911 1.00 0.00 O ATOM 166 CB GLU A 11 -2.702 1.594 -5.308 1.00 0.00 C ATOM 167 CG GLU A 11 -1.654 2.187 -6.258 1.00 0.00 C ATOM 168 CD GLU A 11 -0.351 2.438 -5.497 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.427 2.885 -4.365 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.699 2.179 -6.062 1.00 0.00 O ATOM 0 H GLU A 11 -0.578 1.504 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.975 -0.172 -4.116 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.624 1.391 -5.853 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.945 2.314 -4.527 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.475 1.505 -7.089 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.023 3.120 -6.685 1.00 0.00 H new ATOM 177 N ARG A 12 -0.842 -1.561 -5.412 1.00 0.00 N ATOM 178 CA ARG A 12 -0.335 -2.538 -6.401 1.00 0.00 C ATOM 179 C ARG A 12 -0.563 -3.966 -5.887 1.00 0.00 C ATOM 180 O ARG A 12 -1.215 -4.760 -6.538 1.00 0.00 O ATOM 181 CB ARG A 12 1.156 -2.289 -6.674 1.00 0.00 C ATOM 182 CG ARG A 12 1.336 -1.781 -8.107 1.00 0.00 C ATOM 183 CD ARG A 12 2.828 -1.694 -8.437 1.00 0.00 C ATOM 184 NE ARG A 12 3.012 -1.810 -9.911 1.00 0.00 N ATOM 185 CZ ARG A 12 3.946 -1.122 -10.511 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.201 -1.335 -10.225 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.622 -0.218 -11.397 1.00 0.00 N ATOM 0 H ARG A 12 -0.470 -1.669 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.879 -2.415 -7.338 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.549 -1.559 -5.966 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.722 -3.210 -6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.837 -2.451 -8.807 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.871 -0.801 -8.217 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.237 -0.748 -8.081 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.372 -2.489 -7.927 1.00 0.00 H new ATOM 0 HE ARG A 12 2.407 -2.428 -10.452 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.454 -2.040 -9.532 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.929 -0.797 -10.694 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.641 -0.050 -11.619 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.350 0.320 -11.866 1.00 0.00 H new