USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.016) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.532 0.466 -1.430 1.00 0.00 N ATOM 22 CA GLU A 2 -13.458 0.918 -2.365 1.00 0.00 C ATOM 23 C GLU A 2 -12.279 1.739 -1.753 1.00 0.00 C ATOM 24 O GLU A 2 -11.123 1.503 -2.117 1.00 0.00 O ATOM 25 CB GLU A 2 -14.128 1.660 -3.569 1.00 0.00 C ATOM 26 CG GLU A 2 -13.374 1.603 -4.920 1.00 0.00 C ATOM 27 CD GLU A 2 -12.091 2.439 -5.012 1.00 0.00 C ATOM 28 OE1 GLU A 2 -12.073 3.667 -4.935 1.00 0.00 O ATOM 29 OE2 GLU A 2 -10.976 1.660 -5.187 1.00 0.00 O ATOM 0 HA GLU A 2 -12.948 0.011 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.124 1.242 -3.716 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.259 2.707 -3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.122 0.563 -5.129 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.054 1.930 -5.707 1.00 0.00 H new ATOM 37 N VAL A 3 -12.570 2.682 -0.837 1.00 0.00 N ATOM 38 CA VAL A 3 -11.546 3.507 -0.136 1.00 0.00 C ATOM 39 C VAL A 3 -10.662 2.620 0.798 1.00 0.00 C ATOM 40 O VAL A 3 -9.439 2.623 0.650 1.00 0.00 O ATOM 41 CB VAL A 3 -12.222 4.723 0.594 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.199 5.641 1.295 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.095 5.613 -0.323 1.00 0.00 C ATOM 0 H VAL A 3 -13.526 2.900 -0.555 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.863 3.937 -0.869 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.867 4.240 1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.722 6.464 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.648 5.069 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.503 6.040 0.557 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.523 6.428 0.261 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.480 6.025 -1.123 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.898 5.015 -0.754 1.00 0.00 H new ATOM 53 N SER A 4 -11.289 1.856 1.714 1.00 0.00 N ATOM 54 CA SER A 4 -10.575 0.928 2.639 1.00 0.00 C ATOM 55 C SER A 4 -9.638 -0.112 1.935 1.00 0.00 C ATOM 56 O SER A 4 -8.466 -0.216 2.308 1.00 0.00 O ATOM 57 CB SER A 4 -11.625 0.248 3.549 1.00 0.00 C ATOM 58 OG SER A 4 -10.996 -0.508 4.577 1.00 0.00 O ATOM 0 H SER A 4 -12.301 1.858 1.840 1.00 0.00 H new ATOM 0 HA SER A 4 -9.883 1.524 3.234 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.271 1.005 3.993 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.262 -0.404 2.951 1.00 0.00 H new ATOM 0 HG SER A 4 -11.680 -0.927 5.140 1.00 0.00 H new ATOM 64 N GLU A 5 -10.147 -0.830 0.908 1.00 0.00 N ATOM 65 CA GLU A 5 -9.358 -1.838 0.136 1.00 0.00 C ATOM 66 C GLU A 5 -8.118 -1.276 -0.631 1.00 0.00 C ATOM 67 O GLU A 5 -7.030 -1.846 -0.519 1.00 0.00 O ATOM 68 CB GLU A 5 -10.287 -2.705 -0.772 1.00 0.00 C ATOM 69 CG GLU A 5 -11.026 -2.006 -1.933 1.00 0.00 C ATOM 70 CD GLU A 5 -12.140 -2.864 -2.540 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.302 -2.852 -2.134 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.691 -3.640 -3.578 1.00 0.00 O ATOM 0 H GLU A 5 -11.110 -0.734 0.586 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.912 -2.487 0.889 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.684 -3.508 -1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.036 -3.172 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.452 -1.070 -1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.307 -1.751 -2.712 1.00 0.00 H new ATOM 80 N ARG A 6 -8.284 -0.164 -1.375 1.00 0.00 N ATOM 81 CA ARG A 6 -7.187 0.490 -2.143 1.00 0.00 C ATOM 82 C ARG A 6 -6.089 1.164 -1.263 1.00 0.00 C ATOM 83 O ARG A 6 -4.912 1.030 -1.605 1.00 0.00 O ATOM 84 CB ARG A 6 -7.840 1.460 -3.172 1.00 0.00 C ATOM 85 CG ARG A 6 -6.909 1.972 -4.295 1.00 0.00 C ATOM 86 CD ARG A 6 -7.621 2.950 -5.253 1.00 0.00 C ATOM 87 NE ARG A 6 -6.696 3.443 -6.302 1.00 0.00 N ATOM 88 CZ ARG A 6 -7.047 4.281 -7.297 1.00 0.00 C ATOM 89 NH1 ARG A 6 -8.276 4.769 -7.460 1.00 0.00 N ATOM 90 NH2 ARG A 6 -6.117 4.639 -8.164 1.00 0.00 N ATOM 0 H ARG A 6 -9.181 0.312 -1.465 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.622 -0.281 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.689 0.955 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.235 2.321 -2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.047 2.468 -3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.530 1.123 -4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.471 2.452 -5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.016 3.794 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.727 3.126 -6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.018 4.511 -6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.475 5.400 -8.236 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.166 4.282 -8.068 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.350 5.272 -8.929 1.00 0.00 H new ATOM 103 N VAL A 7 -6.434 1.867 -0.156 1.00 0.00 N ATOM 104 CA VAL A 7 -5.435 2.495 0.770 1.00 0.00 C ATOM 105 C VAL A 7 -4.472 1.405 1.375 1.00 0.00 C ATOM 106 O VAL A 7 -3.259 1.627 1.403 1.00 0.00 O ATOM 107 CB VAL A 7 -6.178 3.384 1.833 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.263 3.918 2.959 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.880 4.615 1.203 1.00 0.00 C ATOM 0 H VAL A 7 -7.402 2.019 0.126 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.781 3.172 0.220 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.910 2.697 2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.851 4.521 3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.820 3.079 3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.472 4.530 2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.376 5.191 1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.139 5.241 0.705 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.619 4.280 0.475 1.00 0.00 H new ATOM 119 N HIS A 8 -5.016 0.247 1.826 1.00 0.00 N ATOM 120 CA HIS A 8 -4.249 -0.898 2.371 1.00 0.00 C ATOM 121 C HIS A 8 -3.158 -1.440 1.395 1.00 0.00 C ATOM 122 O HIS A 8 -1.996 -1.569 1.790 1.00 0.00 O ATOM 123 CB HIS A 8 -5.275 -2.016 2.711 1.00 0.00 C ATOM 124 CG HIS A 8 -4.788 -2.917 3.833 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.436 -3.114 5.049 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.632 -3.697 3.748 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.571 -4.029 5.601 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.465 -4.437 4.902 1.00 0.00 N ATOM 0 H HIS A 8 -6.022 0.081 1.820 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.704 -0.563 3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.224 -1.562 2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.465 -2.616 1.821 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.964 -3.718 2.900 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.763 -4.427 6.587 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.731 -5.097 5.160 1.00 0.00 H new ATOM 136 N VAL A 9 -3.548 -1.729 0.131 1.00 0.00 N ATOM 137 CA VAL A 9 -2.620 -2.227 -0.920 1.00 0.00 C ATOM 138 C VAL A 9 -1.543 -1.174 -1.375 1.00 0.00 C ATOM 139 O VAL A 9 -0.423 -1.571 -1.707 1.00 0.00 O ATOM 140 CB VAL A 9 -3.404 -2.911 -2.096 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.411 -4.002 -1.658 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.106 -1.968 -3.095 1.00 0.00 C ATOM 0 H VAL A 9 -4.510 -1.625 -0.191 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.016 -3.010 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.573 -3.380 -2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.904 -4.417 -2.537 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.881 -4.796 -1.131 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.158 -3.563 -0.997 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.612 -2.559 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.837 -1.356 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.366 -1.322 -3.567 1.00 0.00 H new ATOM 152 N TYR A 10 -1.873 0.142 -1.381 1.00 0.00 N ATOM 153 CA TYR A 10 -0.930 1.240 -1.740 1.00 0.00 C ATOM 154 C TYR A 10 0.214 1.428 -0.684 1.00 0.00 C ATOM 155 O TYR A 10 1.366 1.611 -1.083 1.00 0.00 O ATOM 156 CB TYR A 10 -1.760 2.543 -1.966 1.00 0.00 C ATOM 157 CG TYR A 10 -1.017 3.663 -2.717 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.956 3.654 -4.116 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.426 4.718 -2.013 1.00 0.00 C ATOM 160 CE1 TYR A 10 -0.320 4.688 -4.799 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.206 5.753 -2.698 1.00 0.00 C ATOM 162 CZ TYR A 10 0.256 5.740 -4.090 1.00 0.00 C ATOM 163 OH TYR A 10 0.878 6.761 -4.764 1.00 0.00 O ATOM 0 H TYR A 10 -2.805 0.477 -1.136 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.410 0.979 -2.661 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.663 2.290 -2.522 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.080 2.926 -0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.404 2.841 -4.668 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.460 4.730 -0.934 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.273 4.674 -5.878 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.658 6.566 -2.149 1.00 0.00 H new ATOM 0 HH TYR A 10 1.225 7.414 -4.121 1.00 0.00 H new ATOM 173 N HIS A 11 -0.099 1.393 0.634 1.00 0.00 N ATOM 174 CA HIS A 11 0.903 1.508 1.733 1.00 0.00 C ATOM 175 C HIS A 11 1.904 0.311 1.807 1.00 0.00 C ATOM 176 O HIS A 11 3.081 0.550 2.091 1.00 0.00 O ATOM 177 CB HIS A 11 0.173 1.743 3.083 1.00 0.00 C ATOM 178 CG HIS A 11 -0.210 3.203 3.337 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.336 3.978 4.359 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.186 3.933 2.634 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.384 5.132 4.165 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.311 5.204 3.161 1.00 0.00 N ATOM 0 H HIS A 11 -1.056 1.284 0.971 1.00 0.00 H new ATOM 0 HA HIS A 11 1.529 2.372 1.508 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.729 1.132 3.108 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.813 1.399 3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.757 3.553 1.800 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.218 5.985 4.807 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.919 5.974 2.882 1.00 0.00 H new ATOM 190 N ILE A 12 1.461 -0.950 1.570 1.00 0.00 N ATOM 191 CA ILE A 12 2.356 -2.156 1.559 1.00 0.00 C ATOM 192 C ILE A 12 3.418 -2.002 0.405 1.00 0.00 C ATOM 193 O ILE A 12 4.608 -2.205 0.661 1.00 0.00 O ATOM 194 CB ILE A 12 1.524 -3.493 1.513 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.640 -3.686 2.786 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.416 -4.749 1.316 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.406 -4.809 2.708 1.00 0.00 C ATOM 0 H ILE A 12 0.483 -1.168 1.382 1.00 0.00 H new ATOM 0 HA ILE A 12 2.914 -2.220 2.493 1.00 0.00 H new ATOM 0 HB ILE A 12 0.874 -3.392 0.644 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.295 -3.884 3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.124 -2.748 2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.789 -5.640 1.292 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.962 -4.664 0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.124 -4.826 2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.962 -4.854 3.644 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.094 -4.609 1.887 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.095 -5.762 2.538 1.00 0.00 H new ATOM 209 N LEU A 13 2.990 -1.638 -0.829 1.00 0.00 N ATOM 210 CA LEU A 13 3.898 -1.404 -1.987 1.00 0.00 C ATOM 211 C LEU A 13 4.898 -0.226 -1.732 1.00 0.00 C ATOM 212 O LEU A 13 6.088 -0.420 -1.986 1.00 0.00 O ATOM 213 CB LEU A 13 3.067 -1.170 -3.290 1.00 0.00 C ATOM 214 CG LEU A 13 2.229 -2.374 -3.813 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.216 -1.914 -4.880 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.105 -3.515 -4.371 1.00 0.00 C ATOM 0 H LEU A 13 2.005 -1.497 -1.053 1.00 0.00 H new ATOM 0 HA LEU A 13 4.503 -2.301 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.389 -0.334 -3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.753 -0.864 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 13 1.691 -2.772 -2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.642 -2.772 -5.231 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.540 -1.178 -4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.749 -1.467 -5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.466 -4.326 -4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.704 -3.141 -5.201 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.764 -3.885 -3.586 1.00 0.00 H new ATOM 228 N LYS A 14 4.450 0.945 -1.201 1.00 0.00 N ATOM 229 CA LYS A 14 5.343 2.101 -0.882 1.00 0.00 C ATOM 230 C LYS A 14 6.488 1.806 0.138 1.00 0.00 C ATOM 231 O LYS A 14 7.617 2.252 -0.077 1.00 0.00 O ATOM 232 CB LYS A 14 4.478 3.310 -0.407 1.00 0.00 C ATOM 233 CG LYS A 14 3.724 4.087 -1.515 1.00 0.00 C ATOM 234 CD LYS A 14 4.635 4.994 -2.372 1.00 0.00 C ATOM 235 CE LYS A 14 3.872 5.741 -3.479 1.00 0.00 C ATOM 236 NZ LYS A 14 4.779 6.548 -4.314 1.00 0.00 N ATOM 0 H LYS A 14 3.468 1.116 -0.983 1.00 0.00 H new ATOM 0 HA LYS A 14 5.865 2.335 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.747 2.946 0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.126 4.009 0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.220 3.374 -2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.949 4.699 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.127 5.720 -1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.419 4.387 -2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.343 5.023 -4.105 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.119 6.388 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.230 7.037 -5.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.265 7.250 -3.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.482 5.927 -4.763 1.00 0.00 H new ATOM 249 N HIS A 15 6.189 1.069 1.226 1.00 0.00 N ATOM 250 CA HIS A 15 7.188 0.668 2.258 1.00 0.00 C ATOM 251 C HIS A 15 8.291 -0.317 1.742 1.00 0.00 C ATOM 252 O HIS A 15 9.461 -0.145 2.096 1.00 0.00 O ATOM 253 CB HIS A 15 6.417 0.130 3.495 1.00 0.00 C ATOM 254 CG HIS A 15 7.300 -0.189 4.702 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.622 0.721 5.704 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.891 -1.440 4.951 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.400 -0.097 6.489 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.620 -1.399 6.123 1.00 0.00 N ATOM 0 H HIS A 15 5.247 0.730 1.422 1.00 0.00 H new ATOM 0 HA HIS A 15 7.764 1.549 2.539 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.671 0.867 3.791 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.877 -0.772 3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.789 -2.308 4.317 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.839 0.288 7.397 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.165 -2.128 6.584 1.00 0.00 H new