USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 ARG N :NH3+ 168:sc= -0.296 (180deg=-0.789) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.287 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -2.38! USER MOD Single : A 11 TYR OH : rot 175:sc= -0.824 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.981 3.576 -1.174 1.00 0.00 N ATOM 2 CA ARG A 1 0.793 3.690 -2.609 1.00 0.00 C ATOM 3 C ARG A 1 1.073 2.349 -3.290 1.00 0.00 C ATOM 4 O ARG A 1 2.167 2.129 -3.810 1.00 0.00 O ATOM 5 CB ARG A 1 1.714 4.758 -3.203 1.00 0.00 C ATOM 6 CG ARG A 1 0.981 6.093 -3.351 1.00 0.00 C ATOM 7 CD ARG A 1 1.225 6.702 -4.733 1.00 0.00 C ATOM 8 NE ARG A 1 -0.027 7.296 -5.252 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.166 7.795 -6.489 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.870 7.774 -7.339 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.339 8.314 -6.873 1.00 0.00 N ATOM 0 H1 ARG A 1 0.989 4.525 -0.748 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.203 3.019 -0.765 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.886 3.102 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.243 3.981 -2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.587 4.887 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.078 4.429 -4.176 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.088 5.944 -3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.319 6.785 -2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.001 7.465 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.585 5.935 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.835 7.328 -4.630 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.763 7.379 -7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.765 8.153 -8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.126 8.330 -6.225 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.445 8.694 -7.814 1.00 0.00 H new ATOM 25 N GLY A 2 0.068 1.486 -3.265 1.00 0.00 N ATOM 26 CA GLY A 2 0.193 0.173 -3.874 1.00 0.00 C ATOM 27 C GLY A 2 -1.105 -0.623 -3.729 1.00 0.00 C ATOM 28 O GLY A 2 -2.195 -0.072 -3.871 1.00 0.00 O ATOM 0 H GLY A 2 -0.837 1.671 -2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.442 0.280 -4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.013 -0.372 -3.406 1.00 0.00 H new ATOM 32 N LYS A 3 -0.946 -1.909 -3.450 1.00 0.00 N ATOM 33 CA LYS A 3 -2.092 -2.787 -3.285 1.00 0.00 C ATOM 34 C LYS A 3 -1.610 -4.170 -2.839 1.00 0.00 C ATOM 35 O LYS A 3 -0.623 -4.685 -3.362 1.00 0.00 O ATOM 36 CB LYS A 3 -2.934 -2.812 -4.562 1.00 0.00 C ATOM 37 CG LYS A 3 -4.422 -2.644 -4.240 1.00 0.00 C ATOM 38 CD LYS A 3 -5.284 -2.929 -5.471 1.00 0.00 C ATOM 39 CE LYS A 3 -5.276 -1.739 -6.434 1.00 0.00 C ATOM 40 NZ LYS A 3 -5.615 -2.180 -7.805 1.00 0.00 N ATOM 0 H LYS A 3 -0.040 -2.364 -3.334 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.751 -2.411 -2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.611 -2.015 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.776 -3.753 -5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.701 -3.320 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.609 -1.630 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.912 -3.817 -5.982 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.307 -3.144 -5.161 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.992 -0.988 -6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.294 -1.267 -6.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.605 -1.361 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.916 -2.880 -8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.562 -2.610 -7.807 1.00 0.00 H new ATOM 54 N TRP A 4 -2.329 -4.729 -1.878 1.00 0.00 N ATOM 55 CA TRP A 4 -1.986 -6.041 -1.355 1.00 0.00 C ATOM 56 C TRP A 4 -3.247 -6.907 -1.389 1.00 0.00 C ATOM 57 O TRP A 4 -4.317 -6.469 -0.969 1.00 0.00 O ATOM 58 CB TRP A 4 -1.374 -5.932 0.042 1.00 0.00 C ATOM 59 CG TRP A 4 -1.544 -4.557 0.691 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.161 -3.366 0.211 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.159 -4.278 1.966 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.485 -2.344 1.080 1.00 0.00 N ATOM 63 CE2 TRP A 4 -2.110 -2.916 2.182 1.00 0.00 C ATOM 64 CE3 TRP A 4 -2.739 -5.148 2.906 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -2.624 -2.303 3.330 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -3.247 -4.520 4.050 1.00 0.00 C ATOM 67 CH2 TRP A 4 -3.205 -3.150 4.281 1.00 0.00 C ATOM 0 H TRP A 4 -3.147 -4.298 -1.448 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.221 -6.514 -1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.828 -6.685 0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.311 -6.164 -0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.662 -3.224 -0.736 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.300 -1.351 0.939 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.789 -6.217 2.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.575 -1.234 3.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.703 -5.143 4.805 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.619 -2.741 5.191 1.00 0.00 H new ATOM 78 N THR A 5 -3.081 -8.121 -1.894 1.00 0.00 N ATOM 79 CA THR A 5 -4.192 -9.052 -1.989 1.00 0.00 C ATOM 80 C THR A 5 -3.737 -10.464 -1.619 1.00 0.00 C ATOM 81 O THR A 5 -2.830 -11.012 -2.244 1.00 0.00 O ATOM 82 CB THR A 5 -4.775 -8.951 -3.400 1.00 0.00 C ATOM 83 OG1 THR A 5 -4.385 -7.654 -3.845 1.00 0.00 O ATOM 84 CG2 THR A 5 -6.304 -8.900 -3.401 1.00 0.00 C ATOM 0 H THR A 5 -2.192 -8.481 -2.242 1.00 0.00 H new ATOM 0 HA THR A 5 -4.980 -8.802 -1.278 1.00 0.00 H new ATOM 0 HB THR A 5 -4.440 -9.803 -3.992 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.721 -7.505 -4.754 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.665 -8.829 -4.427 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.699 -9.805 -2.940 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.639 -8.030 -2.837 1.00 0.00 H new ATOM 92 N TYR A 6 -4.387 -11.015 -0.604 1.00 0.00 N ATOM 93 CA TYR A 6 -4.062 -12.354 -0.144 1.00 0.00 C ATOM 94 C TYR A 6 -5.212 -12.950 0.668 1.00 0.00 C ATOM 95 O TYR A 6 -5.871 -12.243 1.431 1.00 0.00 O ATOM 96 CB TYR A 6 -2.838 -12.201 0.763 1.00 0.00 C ATOM 97 CG TYR A 6 -3.166 -11.694 2.169 1.00 0.00 C ATOM 98 CD1 TYR A 6 -3.441 -10.357 2.373 1.00 0.00 C ATOM 99 CD2 TYR A 6 -3.186 -12.573 3.233 1.00 0.00 C ATOM 100 CE1 TYR A 6 -3.749 -9.880 3.696 1.00 0.00 C ATOM 101 CE2 TYR A 6 -3.494 -12.095 4.556 1.00 0.00 C ATOM 102 CZ TYR A 6 -3.760 -10.772 4.723 1.00 0.00 C ATOM 103 OH TYR A 6 -4.051 -10.322 5.972 1.00 0.00 O ATOM 0 H TYR A 6 -5.138 -10.558 -0.087 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.877 -13.016 -0.990 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.335 -13.165 0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.135 -11.513 0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.425 -9.669 1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.971 -13.619 3.073 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.967 -8.836 3.869 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.513 -12.772 5.397 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.023 -11.070 6.604 1.00 0.00 H new ATOM 113 N ASN A 7 -5.420 -14.244 0.479 1.00 0.00 N ATOM 114 CA ASN A 7 -6.481 -14.943 1.184 1.00 0.00 C ATOM 115 C ASN A 7 -7.829 -14.579 0.561 1.00 0.00 C ATOM 116 O ASN A 7 -8.876 -15.015 1.038 1.00 0.00 O ATOM 117 CB ASN A 7 -6.518 -14.542 2.661 1.00 0.00 C ATOM 118 CG ASN A 7 -6.488 -15.775 3.565 1.00 0.00 C ATOM 119 OD1 ASN A 7 -5.477 -16.439 3.720 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.651 -16.044 4.152 1.00 0.00 N ATOM 0 H ASN A 7 -4.872 -14.828 -0.153 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.289 -16.013 1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.667 -13.899 2.888 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.419 -13.962 2.861 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.734 -16.847 4.775 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.460 -15.447 3.979 1.00 0.00 H new ATOM 127 N GLY A 8 -7.760 -13.784 -0.497 1.00 0.00 N ATOM 128 CA GLY A 8 -8.963 -13.355 -1.191 1.00 0.00 C ATOM 129 C GLY A 8 -9.407 -11.971 -0.715 1.00 0.00 C ATOM 130 O GLY A 8 -10.332 -11.386 -1.276 1.00 0.00 O ATOM 0 H GLY A 8 -6.890 -13.426 -0.891 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.779 -13.332 -2.265 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.762 -14.076 -1.020 1.00 0.00 H new ATOM 134 N ILE A 9 -8.728 -11.488 0.316 1.00 0.00 N ATOM 135 CA ILE A 9 -9.041 -10.184 0.873 1.00 0.00 C ATOM 136 C ILE A 9 -8.130 -9.130 0.239 1.00 0.00 C ATOM 137 O ILE A 9 -6.930 -9.101 0.505 1.00 0.00 O ATOM 138 CB ILE A 9 -8.965 -10.223 2.400 1.00 0.00 C ATOM 139 CG1 ILE A 9 -9.221 -8.837 2.998 1.00 0.00 C ATOM 140 CG2 ILE A 9 -7.632 -10.811 2.869 1.00 0.00 C ATOM 141 CD1 ILE A 9 -10.712 -8.491 2.957 1.00 0.00 C ATOM 0 H ILE A 9 -7.962 -11.977 0.780 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.067 -9.904 0.634 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.754 -10.882 2.763 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.865 -8.810 4.028 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.654 -8.088 2.445 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.605 -10.827 3.959 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.529 -11.827 2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.812 -10.198 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.868 -7.502 3.387 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.058 -8.496 1.923 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.273 -9.229 3.531 1.00 0.00 H new ATOM 153 N THR A 10 -8.737 -8.292 -0.589 1.00 0.00 N ATOM 154 CA THR A 10 -7.996 -7.240 -1.264 1.00 0.00 C ATOM 155 C THR A 10 -7.759 -6.062 -0.315 1.00 0.00 C ATOM 156 O THR A 10 -8.661 -5.660 0.419 1.00 0.00 O ATOM 157 CB THR A 10 -8.767 -6.856 -2.528 1.00 0.00 C ATOM 158 OG1 THR A 10 -8.811 -8.061 -3.287 1.00 0.00 O ATOM 159 CG2 THR A 10 -7.987 -5.884 -3.417 1.00 0.00 C ATOM 0 H THR A 10 -9.733 -8.320 -0.808 1.00 0.00 H new ATOM 0 HA THR A 10 -7.005 -7.582 -1.562 1.00 0.00 H new ATOM 0 HB THR A 10 -9.721 -6.408 -2.249 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.296 -7.903 -4.124 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.579 -5.644 -4.300 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.778 -4.970 -2.861 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.048 -6.345 -3.724 1.00 0.00 H new ATOM 167 N TYR A 11 -6.541 -5.543 -0.362 1.00 0.00 N ATOM 168 CA TYR A 11 -6.174 -4.420 0.484 1.00 0.00 C ATOM 169 C TYR A 11 -5.449 -3.340 -0.323 1.00 0.00 C ATOM 170 O TYR A 11 -4.479 -3.628 -1.022 1.00 0.00 O ATOM 171 CB TYR A 11 -5.217 -4.981 1.538 1.00 0.00 C ATOM 172 CG TYR A 11 -5.911 -5.759 2.658 1.00 0.00 C ATOM 173 CD1 TYR A 11 -6.785 -5.113 3.507 1.00 0.00 C ATOM 174 CD2 TYR A 11 -5.663 -7.107 2.817 1.00 0.00 C ATOM 175 CE1 TYR A 11 -7.439 -5.845 4.561 1.00 0.00 C ATOM 176 CE2 TYR A 11 -6.315 -7.839 3.871 1.00 0.00 C ATOM 177 CZ TYR A 11 -7.172 -7.172 4.691 1.00 0.00 C ATOM 178 OH TYR A 11 -7.789 -7.864 5.686 1.00 0.00 O ATOM 0 H TYR A 11 -5.796 -5.879 -0.972 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.061 -3.965 0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.496 -5.635 1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.653 -4.158 1.977 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.979 -4.058 3.381 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.980 -7.613 2.151 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.126 -5.351 5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.128 -8.894 4.008 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.567 -8.815 5.609 1.00 0.00 H new ATOM 188 N GLU A 12 -5.949 -2.119 -0.198 1.00 0.00 N ATOM 189 CA GLU A 12 -5.361 -0.995 -0.907 1.00 0.00 C ATOM 190 C GLU A 12 -4.821 0.036 0.087 1.00 0.00 C ATOM 191 O GLU A 12 -5.460 1.056 0.338 1.00 0.00 O ATOM 192 CB GLU A 12 -6.375 -0.358 -1.860 1.00 0.00 C ATOM 193 CG GLU A 12 -7.088 -1.424 -2.694 1.00 0.00 C ATOM 194 CD GLU A 12 -8.594 -1.411 -2.427 1.00 0.00 C ATOM 195 OE1 GLU A 12 -8.988 -1.952 -1.371 1.00 0.00 O ATOM 196 OE2 GLU A 12 -9.319 -0.861 -3.284 1.00 0.00 O ATOM 0 H GLU A 12 -6.754 -1.884 0.383 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.529 -1.364 -1.507 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.108 0.212 -1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.867 0.346 -2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.901 -1.247 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.682 -2.408 -2.458 1.00 0.00 H new ATOM 203 N GLY A 13 -3.649 -0.268 0.625 1.00 0.00 N ATOM 204 CA GLY A 13 -3.015 0.619 1.587 1.00 0.00 C ATOM 205 C GLY A 13 -3.242 2.085 1.212 1.00 0.00 C ATOM 206 O GLY A 13 -4.161 2.724 1.722 1.00 0.00 O ATOM 0 H GLY A 13 -3.122 -1.115 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.416 0.428 2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.946 0.412 1.629 1.00 0.00 H new ATOM 210 N ARG A 14 -2.388 2.575 0.325 1.00 0.00 N ATOM 211 CA ARG A 14 -2.484 3.954 -0.124 1.00 0.00 C ATOM 212 C ARG A 14 -2.406 4.021 -1.650 1.00 0.00 C ATOM 213 O ARG A 14 -3.205 4.708 -2.286 1.00 0.00 O ATOM 214 CB ARG A 14 -1.364 4.806 0.475 1.00 0.00 C ATOM 215 CG ARG A 14 -1.892 5.689 1.608 1.00 0.00 C ATOM 216 CD ARG A 14 -0.893 5.751 2.765 1.00 0.00 C ATOM 217 NE ARG A 14 -1.617 5.812 4.055 1.00 0.00 N ATOM 218 CZ ARG A 14 -1.016 5.841 5.252 1.00 0.00 C ATOM 219 NH1 ARG A 14 0.322 5.815 5.332 1.00 0.00 N ATOM 220 NH2 ARG A 14 -1.753 5.895 6.371 1.00 0.00 N ATOM 0 H ARG A 14 -1.626 2.042 -0.095 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.444 4.347 0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.572 4.159 0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.922 5.430 -0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.082 6.694 1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.844 5.297 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.244 4.875 2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.252 6.626 2.656 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.636 5.833 4.031 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.883 5.773 4.481 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.779 5.837 6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.771 5.914 6.311 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.296 5.917 7.282 1.00 0.00 H new TER 234 ARG A 14