USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -170:sc= 0.101 USER MOD Single : A 16 SER OG : rot -142:sc= -0.722 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.019 2.761 -4.351 1.00 61.50 N ATOM 37 CA LYS A 3 0.935 2.854 -5.322 1.00 11.15 C ATOM 38 C LYS A 3 -0.411 3.008 -4.621 1.00 30.15 C ATOM 39 O LYS A 3 -1.326 3.642 -5.146 1.00 11.33 O ATOM 40 CB LYS A 3 0.916 1.614 -6.218 1.00 25.34 C ATOM 41 CG LYS A 3 2.248 1.331 -6.892 1.00 33.41 C ATOM 42 CD LYS A 3 2.098 0.323 -8.020 1.00 4.42 C ATOM 43 CE LYS A 3 2.867 0.756 -9.259 1.00 0.21 C ATOM 44 NZ LYS A 3 3.036 -0.364 -10.226 1.00 5.42 N ATOM 0 HA LYS A 3 1.108 3.736 -5.938 1.00 11.15 H new ATOM 0 HB2 LYS A 3 0.629 0.749 -5.621 1.00 25.34 H new ATOM 0 HB3 LYS A 3 0.150 1.741 -6.983 1.00 25.34 H new ATOM 0 HG2 LYS A 3 2.663 2.259 -7.285 1.00 33.41 H new ATOM 0 HG3 LYS A 3 2.956 0.952 -6.156 1.00 33.41 H new ATOM 0 HD2 LYS A 3 2.458 -0.651 -7.689 1.00 4.42 H new ATOM 0 HD3 LYS A 3 1.043 0.206 -8.267 1.00 4.42 H new ATOM 0 HE2 LYS A 3 2.341 1.578 -9.744 1.00 0.21 H new ATOM 0 HE3 LYS A 3 3.847 1.133 -8.965 1.00 0.21 H new ATOM 0 HZ1 LYS A 3 3.565 -0.029 -11.056 1.00 5.42 H new ATOM 0 HZ2 LYS A 3 3.560 -1.139 -9.772 1.00 5.42 H new ATOM 0 HZ3 LYS A 3 2.101 -0.707 -10.526 1.00 5.42 H new ATOM 58 N ASP A 4 -0.524 2.425 -3.432 1.00 61.02 N ATOM 59 CA ASP A 4 -1.758 2.500 -2.658 1.00 65.40 C ATOM 60 C ASP A 4 -1.975 3.909 -2.116 1.00 43.14 C ATOM 61 O ASP A 4 -3.109 4.326 -1.878 1.00 1.21 O ATOM 62 CB ASP A 4 -1.722 1.496 -1.504 1.00 52.32 C ATOM 63 CG ASP A 4 -2.717 0.367 -1.688 1.00 13.40 C ATOM 64 OD1 ASP A 4 -3.879 0.653 -2.045 1.00 11.42 O ATOM 65 OD2 ASP A 4 -2.334 -0.802 -1.474 1.00 75.22 O ATOM 0 H ASP A 4 0.224 1.896 -2.984 1.00 61.02 H new ATOM 0 HA ASP A 4 -2.589 2.253 -3.319 1.00 65.40 H new ATOM 0 HB2 ASP A 4 -0.718 1.081 -1.418 1.00 52.32 H new ATOM 0 HB3 ASP A 4 -1.934 2.014 -0.569 1.00 52.32 H new ATOM 70 N LEU A 5 -0.881 4.638 -1.923 1.00 71.01 N ATOM 71 CA LEU A 5 -0.951 6.001 -1.408 1.00 53.12 C ATOM 72 C LEU A 5 -1.436 6.966 -2.486 1.00 22.13 C ATOM 73 O LEU A 5 -2.036 7.998 -2.185 1.00 21.25 O ATOM 74 CB LEU A 5 0.419 6.443 -0.891 1.00 33.13 C ATOM 75 CG LEU A 5 0.633 6.334 0.619 1.00 13.15 C ATOM 76 CD1 LEU A 5 0.465 4.895 1.080 1.00 34.41 C ATOM 77 CD2 LEU A 5 2.008 6.861 1.003 1.00 52.54 C ATOM 0 H LEU A 5 0.065 4.308 -2.115 1.00 71.01 H new ATOM 0 HA LEU A 5 -1.665 6.016 -0.585 1.00 53.12 H new ATOM 0 HB2 LEU A 5 1.183 5.847 -1.390 1.00 33.13 H new ATOM 0 HB3 LEU A 5 0.580 7.480 -1.187 1.00 33.13 H new ATOM 0 HG LEU A 5 -0.120 6.944 1.117 1.00 13.15 H new ATOM 0 HD11 LEU A 5 0.621 4.837 2.157 1.00 34.41 H new ATOM 0 HD12 LEU A 5 -0.541 4.551 0.840 1.00 34.41 H new ATOM 0 HD13 LEU A 5 1.195 4.263 0.573 1.00 34.41 H new ATOM 0 HD21 LEU A 5 2.142 6.775 2.081 1.00 52.54 H new ATOM 0 HD22 LEU A 5 2.776 6.278 0.494 1.00 52.54 H new ATOM 0 HD23 LEU A 5 2.092 7.907 0.709 1.00 52.54 H new ATOM 89 N ARG A 6 -1.173 6.622 -3.742 1.00 70.03 N ATOM 90 CA ARG A 6 -1.583 7.457 -4.865 1.00 12.13 C ATOM 91 C ARG A 6 -3.089 7.703 -4.838 1.00 1.03 C ATOM 92 O ARG A 6 -3.564 8.756 -5.263 1.00 54.24 O ATOM 93 CB ARG A 6 -1.187 6.800 -6.188 1.00 44.32 C ATOM 94 CG ARG A 6 -1.223 7.750 -7.374 1.00 44.23 C ATOM 95 CD ARG A 6 0.135 8.392 -7.615 1.00 73.04 C ATOM 96 NE ARG A 6 0.848 7.763 -8.724 1.00 3.42 N ATOM 97 CZ ARG A 6 0.590 8.017 -10.002 1.00 22.20 C ATOM 98 NH1 ARG A 6 -0.359 8.882 -10.331 1.00 72.22 N ATOM 99 NH2 ARG A 6 1.283 7.405 -10.954 1.00 32.20 N ATOM 0 H ARG A 6 -0.678 5.771 -4.008 1.00 70.03 H new ATOM 0 HA ARG A 6 -1.073 8.417 -4.777 1.00 12.13 H new ATOM 0 HB2 ARG A 6 -0.182 6.388 -6.093 1.00 44.32 H new ATOM 0 HB3 ARG A 6 -1.857 5.963 -6.383 1.00 44.32 H new ATOM 0 HG2 ARG A 6 -1.534 7.207 -8.267 1.00 44.23 H new ATOM 0 HG3 ARG A 6 -1.968 8.526 -7.197 1.00 44.23 H new ATOM 0 HD2 ARG A 6 0.002 9.453 -7.825 1.00 73.04 H new ATOM 0 HD3 ARG A 6 0.737 8.319 -6.709 1.00 73.04 H new ATOM 0 HE ARG A 6 1.584 7.092 -8.505 1.00 3.42 H new ATOM 0 HH11 ARG A 6 -0.893 9.355 -9.602 1.00 72.22 H new ATOM 0 HH12 ARG A 6 -0.555 9.075 -11.313 1.00 72.22 H new ATOM 0 HH21 ARG A 6 2.014 6.739 -10.705 1.00 32.20 H new ATOM 0 HH22 ARG A 6 1.084 7.600 -11.935 1.00 32.20 H new ATOM 113 N HIS A 7 -3.834 6.724 -4.335 1.00 34.01 N ATOM 114 CA HIS A 7 -5.286 6.834 -4.252 1.00 55.12 C ATOM 115 C HIS A 7 -5.697 7.755 -3.107 1.00 52.13 C ATOM 116 O HIS A 7 -6.820 8.257 -3.074 1.00 51.33 O ATOM 117 CB HIS A 7 -5.914 5.453 -4.061 1.00 63.22 C ATOM 118 CG HIS A 7 -5.524 4.466 -5.118 1.00 44.45 C ATOM 119 ND1 HIS A 7 -4.830 3.306 -4.846 1.00 74.11 N ATOM 120 CD2 HIS A 7 -5.735 4.472 -6.455 1.00 70.44 C ATOM 121 CE1 HIS A 7 -4.631 2.641 -5.970 1.00 22.10 C ATOM 122 NE2 HIS A 7 -5.171 3.327 -6.961 1.00 65.44 N ATOM 0 H HIS A 7 -3.456 5.846 -3.979 1.00 34.01 H new ATOM 0 HA HIS A 7 -5.646 7.262 -5.187 1.00 55.12 H new ATOM 0 HB2 HIS A 7 -5.623 5.062 -3.086 1.00 63.22 H new ATOM 0 HB3 HIS A 7 -6.999 5.554 -4.053 1.00 63.22 H new ATOM 0 HD2 HIS A 7 -6.251 5.235 -7.019 1.00 70.44 H new ATOM 0 HE1 HIS A 7 -4.115 1.697 -6.063 1.00 22.10 H new ATOM 0 HE2 HIS A 7 -5.169 3.051 -7.943 1.00 65.44 H new ATOM 130 N ALA A 8 -4.780 7.971 -2.170 1.00 40.52 N ATOM 131 CA ALA A 8 -5.047 8.833 -1.025 1.00 25.42 C ATOM 132 C ALA A 8 -5.004 10.304 -1.423 1.00 13.14 C ATOM 133 O ALA A 8 -5.592 11.155 -0.755 1.00 0.22 O ATOM 134 CB ALA A 8 -4.046 8.556 0.088 1.00 72.32 C ATOM 0 H ALA A 8 -3.846 7.561 -2.181 1.00 40.52 H new ATOM 0 HA ALA A 8 -6.050 8.612 -0.661 1.00 25.42 H new ATOM 0 HB1 ALA A 8 -4.257 9.206 0.937 1.00 72.32 H new ATOM 0 HB2 ALA A 8 -4.127 7.515 0.400 1.00 72.32 H new ATOM 0 HB3 ALA A 8 -3.036 8.748 -0.275 1.00 72.32 H new ATOM 140 N PHE A 9 -4.305 10.597 -2.514 1.00 11.30 N ATOM 141 CA PHE A 9 -4.185 11.967 -3.000 1.00 2.02 C ATOM 142 C PHE A 9 -5.552 12.534 -3.371 1.00 43.42 C ATOM 143 O PHE A 9 -5.763 13.747 -3.336 1.00 62.31 O ATOM 144 CB PHE A 9 -3.252 12.021 -4.211 1.00 65.11 C ATOM 145 CG PHE A 9 -2.028 12.863 -3.988 1.00 62.30 C ATOM 146 CD1 PHE A 9 -1.090 12.506 -3.032 1.00 14.40 C ATOM 147 CD2 PHE A 9 -1.815 14.011 -4.734 1.00 72.21 C ATOM 148 CE1 PHE A 9 0.037 13.279 -2.824 1.00 60.34 C ATOM 149 CE2 PHE A 9 -0.690 14.787 -4.531 1.00 64.33 C ATOM 150 CZ PHE A 9 0.237 14.421 -3.574 1.00 60.15 C ATOM 0 H PHE A 9 -3.813 9.905 -3.079 1.00 11.30 H new ATOM 0 HA PHE A 9 -3.764 12.575 -2.199 1.00 2.02 H new ATOM 0 HB2 PHE A 9 -2.944 11.007 -4.468 1.00 65.11 H new ATOM 0 HB3 PHE A 9 -3.802 12.413 -5.066 1.00 65.11 H new ATOM 0 HD1 PHE A 9 -1.241 11.614 -2.443 1.00 14.40 H new ATOM 0 HD2 PHE A 9 -2.537 14.303 -5.483 1.00 72.21 H new ATOM 0 HE1 PHE A 9 0.760 12.990 -2.076 1.00 60.34 H new ATOM 0 HE2 PHE A 9 -0.535 15.679 -5.120 1.00 64.33 H new ATOM 0 HZ PHE A 9 1.116 15.027 -3.413 1.00 60.15 H new ATOM 160 N ARG A 10 -6.476 11.649 -3.727 1.00 74.33 N ATOM 161 CA ARG A 10 -7.822 12.060 -4.107 1.00 54.31 C ATOM 162 C ARG A 10 -8.636 12.460 -2.879 1.00 63.43 C ATOM 163 O ARG A 10 -9.552 13.271 -3.002 1.00 2.24 O ATOM 164 CB ARG A 10 -8.532 10.931 -4.857 1.00 23.14 C ATOM 165 CG ARG A 10 -8.118 10.814 -6.315 1.00 14.04 C ATOM 166 CD ARG A 10 -8.951 11.724 -7.204 1.00 61.13 C ATOM 167 NE ARG A 10 -9.955 10.980 -7.961 1.00 44.40 N ATOM 168 CZ ARG A 10 -10.959 11.556 -8.613 1.00 1.03 C ATOM 169 NH1 ARG A 10 -11.092 12.875 -8.600 1.00 51.14 N ATOM 170 NH2 ARG A 10 -11.832 10.812 -9.279 1.00 72.30 N ATOM 0 H ARG A 10 -6.317 10.642 -3.760 1.00 74.33 H new ATOM 0 HA ARG A 10 -7.738 12.926 -4.764 1.00 54.31 H new ATOM 0 HB2 ARG A 10 -8.327 9.986 -4.353 1.00 23.14 H new ATOM 0 HB3 ARG A 10 -9.609 11.093 -4.806 1.00 23.14 H new ATOM 0 HG2 ARG A 10 -7.063 11.070 -6.417 1.00 14.04 H new ATOM 0 HG3 ARG A 10 -8.229 9.781 -6.644 1.00 14.04 H new ATOM 0 HD2 ARG A 10 -9.445 12.478 -6.590 1.00 61.13 H new ATOM 0 HD3 ARG A 10 -8.296 12.255 -7.895 1.00 61.13 H new ATOM 0 HE ARG A 10 -9.881 9.963 -7.990 1.00 44.40 H new ATOM 0 HH11 ARG A 10 -10.423 13.450 -8.089 1.00 51.14 H new ATOM 0 HH12 ARG A 10 -11.864 13.315 -9.101 1.00 51.14 H new ATOM 0 HH21 ARG A 10 -11.733 9.797 -9.291 1.00 72.30 H new ATOM 0 HH22 ARG A 10 -12.603 11.255 -9.779 1.00 72.30 H new ATOM 198 N MET A 12 -7.775 14.241 -0.519 1.00 22.03 N ATOM 199 CA MET A 12 -7.534 15.666 -0.321 1.00 33.42 C ATOM 200 C MET A 12 -8.433 16.500 -1.229 1.00 25.23 C ATOM 201 O MET A 12 -8.748 17.649 -0.920 1.00 10.20 O ATOM 202 CB MET A 12 -6.066 15.999 -0.591 1.00 2.11 C ATOM 203 CG MET A 12 -5.647 17.364 -0.070 1.00 1.31 C ATOM 204 SD MET A 12 -4.192 17.286 0.993 1.00 73.24 S ATOM 205 CE MET A 12 -4.809 18.089 2.470 1.00 22.43 C ATOM 0 HA MET A 12 -7.769 15.909 0.715 1.00 33.42 H new ATOM 0 HB2 MET A 12 -5.438 15.235 -0.132 1.00 2.11 H new ATOM 0 HB3 MET A 12 -5.884 15.957 -1.665 1.00 2.11 H new ATOM 0 HG2 MET A 12 -5.441 18.023 -0.914 1.00 1.31 H new ATOM 0 HG3 MET A 12 -6.474 17.806 0.485 1.00 1.31 H new ATOM 0 HE1 MET A 12 -4.022 18.118 3.224 1.00 22.43 H new ATOM 0 HE2 MET A 12 -5.119 19.106 2.229 1.00 22.43 H new ATOM 0 HE3 MET A 12 -5.662 17.532 2.857 1.00 22.43 H new ATOM 215 N PHE A 13 -8.841 15.914 -2.349 1.00 41.25 N ATOM 216 CA PHE A 13 -9.702 16.604 -3.303 1.00 1.42 C ATOM 217 C PHE A 13 -11.153 16.594 -2.832 1.00 33.42 C ATOM 218 O PHE A 13 -11.546 15.809 -1.968 1.00 53.21 O ATOM 219 CB PHE A 13 -9.597 15.952 -4.683 1.00 21.43 C ATOM 220 CG PHE A 13 -8.754 16.730 -5.652 1.00 12.53 C ATOM 221 CD1 PHE A 13 -7.448 17.069 -5.338 1.00 23.23 C ATOM 222 CD2 PHE A 13 -9.268 17.124 -6.877 1.00 31.12 C ATOM 223 CE1 PHE A 13 -6.670 17.786 -6.227 1.00 55.23 C ATOM 224 CE2 PHE A 13 -8.495 17.841 -7.771 1.00 14.13 C ATOM 225 CZ PHE A 13 -7.194 18.172 -7.446 1.00 35.32 C ATOM 0 H PHE A 13 -8.590 14.963 -2.619 1.00 41.25 H new ATOM 0 HA PHE A 13 -9.368 17.639 -3.372 1.00 1.42 H new ATOM 0 HB2 PHE A 13 -9.179 14.951 -4.572 1.00 21.43 H new ATOM 0 HB3 PHE A 13 -10.598 15.835 -5.098 1.00 21.43 H new ATOM 0 HD1 PHE A 13 -7.033 16.769 -4.387 1.00 23.23 H new ATOM 0 HD2 PHE A 13 -10.285 16.868 -7.136 1.00 31.12 H new ATOM 0 HE1 PHE A 13 -5.654 18.044 -5.969 1.00 55.23 H new ATOM 0 HE2 PHE A 13 -8.908 18.142 -8.722 1.00 14.13 H new ATOM 0 HZ PHE A 13 -6.588 18.731 -8.143 1.00 35.32 H new ATOM 235 N PRO A 14 -11.970 17.486 -3.412 1.00 63.30 N ATOM 236 CA PRO A 14 -13.390 17.600 -3.068 1.00 71.31 C ATOM 237 C PRO A 14 -14.224 16.474 -3.669 1.00 73.25 C ATOM 238 O PRO A 14 -15.356 16.233 -3.248 1.00 5.31 O ATOM 239 CB PRO A 14 -13.795 18.947 -3.673 1.00 25.53 C ATOM 240 CG PRO A 14 -12.836 19.162 -4.793 1.00 34.20 C ATOM 241 CD PRO A 14 -11.569 18.451 -4.449 1.00 11.50 C ATOM 0 HA PRO A 14 -13.555 17.533 -1.993 1.00 71.31 H new ATOM 0 HB2 PRO A 14 -14.824 18.927 -4.031 1.00 25.53 H new ATOM 0 HB3 PRO A 14 -13.730 19.748 -2.936 1.00 25.53 H new ATOM 0 HG2 PRO A 14 -13.247 18.780 -5.727 1.00 34.20 H new ATOM 0 HG3 PRO A 14 -12.650 20.226 -4.938 1.00 34.20 H new ATOM 0 HD2 PRO A 14 -11.145 17.949 -5.318 1.00 11.50 H new ATOM 0 HD3 PRO A 14 -10.812 19.142 -4.079 1.00 11.50 H new ATOM 249 N SER A 15 -13.658 15.786 -4.656 1.00 55.44 N ATOM 250 CA SER A 15 -14.352 14.687 -5.318 1.00 40.51 C ATOM 251 C SER A 15 -14.486 13.489 -4.384 1.00 23.40 C ATOM 252 O SER A 15 -15.469 12.750 -4.441 1.00 65.32 O ATOM 253 CB SER A 15 -13.606 14.277 -6.589 1.00 41.32 C ATOM 254 OG SER A 15 -12.679 15.275 -6.981 1.00 21.02 O ATOM 0 H SER A 15 -12.721 15.970 -5.015 1.00 55.44 H new ATOM 0 HA SER A 15 -15.351 15.030 -5.587 1.00 40.51 H new ATOM 0 HB2 SER A 15 -13.082 13.336 -6.419 1.00 41.32 H new ATOM 0 HB3 SER A 15 -14.320 14.104 -7.394 1.00 41.32 H new ATOM 0 HG SER A 15 -12.331 15.066 -7.873 1.00 21.02 H new ATOM 260 N SER A 16 -13.489 13.302 -3.524 1.00 53.41 N ATOM 261 CA SER A 16 -13.492 12.191 -2.580 1.00 14.55 C ATOM 262 C SER A 16 -14.167 12.593 -1.271 1.00 64.21 C ATOM 263 O SER A 16 -14.766 11.762 -0.590 1.00 14.01 O ATOM 264 CB SER A 16 -12.062 11.723 -2.306 1.00 60.45 C ATOM 265 OG SER A 16 -11.464 11.200 -3.480 1.00 61.10 O ATOM 0 H SER A 16 -12.669 13.906 -3.462 1.00 53.41 H new ATOM 0 HA SER A 16 -14.056 11.371 -3.024 1.00 14.55 H new ATOM 0 HB2 SER A 16 -11.468 12.557 -1.932 1.00 60.45 H new ATOM 0 HB3 SER A 16 -12.068 10.961 -1.527 1.00 60.45 H new ATOM 0 HG SER A 16 -10.908 10.427 -3.248 1.00 61.10 H new