USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.758 K(o=0.76,f=-0.11) USER MOD Single : A 14 ASN : amide:sc=-0.00315 X(o=-0.0032,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.906 -2.040 1.170 1.00 1.60 N ATOM 47 CA ASP A 3 -5.506 -1.958 0.775 1.00 1.40 C ATOM 48 C ASP A 3 -5.224 -0.603 0.141 1.00 0.92 C ATOM 49 O ASP A 3 -5.244 -0.450 -1.081 1.00 1.08 O ATOM 50 CB ASP A 3 -5.144 -3.093 -0.189 1.00 2.20 C ATOM 51 CG ASP A 3 -5.349 -4.465 0.422 1.00 3.14 C ATOM 52 OD1 ASP A 3 -6.280 -5.181 -0.001 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.579 -4.842 1.336 1.00 3.65 O ATOM 0 HA ASP A 3 -4.886 -2.065 1.665 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -5.751 -3.006 -1.090 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -4.103 -2.987 -0.494 1.00 2.20 H new ATOM 58 N GLU A 4 -4.961 0.381 0.987 1.00 0.75 N ATOM 59 CA GLU A 4 -4.808 1.758 0.540 1.00 0.68 C ATOM 60 C GLU A 4 -3.354 2.195 0.567 1.00 0.52 C ATOM 61 O GLU A 4 -3.049 3.372 0.380 1.00 0.55 O ATOM 62 CB GLU A 4 -5.646 2.687 1.413 1.00 1.18 C ATOM 63 CG GLU A 4 -7.104 2.283 1.473 1.00 1.84 C ATOM 64 CD GLU A 4 -7.921 3.165 2.381 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.768 3.925 1.870 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.724 3.100 3.611 1.00 2.94 O ATOM 0 H GLU A 4 -4.848 0.251 1.992 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.156 1.814 -0.491 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.235 2.697 2.423 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.572 3.704 1.028 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.526 2.315 0.468 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -7.176 1.251 1.817 1.00 1.84 H new ATOM 73 N CYS A 5 -2.454 1.248 0.782 1.00 0.49 N ATOM 74 CA CYS A 5 -1.030 1.530 0.806 1.00 0.48 C ATOM 75 C CYS A 5 -0.539 2.079 -0.532 1.00 0.36 C ATOM 76 O CYS A 5 0.568 2.599 -0.629 1.00 0.39 O ATOM 77 CB CYS A 5 -0.273 0.266 1.174 1.00 0.63 C ATOM 78 SG CYS A 5 -0.451 -0.207 2.923 1.00 1.15 S ATOM 0 H CYS A 5 -2.689 0.269 0.944 1.00 0.49 H new ATOM 0 HA CYS A 5 -0.845 2.299 1.556 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.624 -0.553 0.547 1.00 0.63 H new ATOM 0 HB3 CYS A 5 0.784 0.408 0.950 1.00 0.63 H new ATOM 83 N CYS A 6 -1.374 1.973 -1.551 1.00 0.32 N ATOM 84 CA CYS A 6 -1.081 2.538 -2.852 1.00 0.36 C ATOM 85 C CYS A 6 -1.053 4.064 -2.776 1.00 0.27 C ATOM 86 O CYS A 6 -0.277 4.715 -3.473 1.00 0.38 O ATOM 87 CB CYS A 6 -2.136 2.084 -3.854 1.00 0.47 C ATOM 88 SG CYS A 6 -1.957 0.363 -4.452 1.00 1.33 S ATOM 0 H CYS A 6 -2.272 1.493 -1.498 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.100 2.190 -3.177 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.119 2.192 -3.396 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.110 2.754 -4.713 1.00 0.47 H new ATOM 93 N SER A 7 -1.882 4.623 -1.902 1.00 0.20 N ATOM 94 CA SER A 7 -1.944 6.068 -1.717 1.00 0.28 C ATOM 95 C SER A 7 -0.944 6.508 -0.653 1.00 0.27 C ATOM 96 O SER A 7 -0.974 7.641 -0.176 1.00 0.47 O ATOM 97 CB SER A 7 -3.358 6.480 -1.305 1.00 0.39 C ATOM 98 OG SER A 7 -4.317 5.995 -2.229 1.00 1.24 O ATOM 0 H SER A 7 -2.522 4.096 -1.309 1.00 0.20 H new ATOM 0 HA SER A 7 -1.690 6.554 -2.659 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.578 6.093 -0.310 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.422 7.567 -1.246 1.00 0.39 H new ATOM 0 HG SER A 7 -5.214 6.269 -1.944 1.00 1.24 H new ATOM 104 N ASN A 8 -0.065 5.592 -0.282 1.00 0.16 N ATOM 105 CA ASN A 8 0.919 5.838 0.755 1.00 0.16 C ATOM 106 C ASN A 8 2.266 5.331 0.305 1.00 0.14 C ATOM 107 O ASN A 8 2.555 4.139 0.430 1.00 0.18 O ATOM 108 CB ASN A 8 0.528 5.114 2.032 1.00 0.19 C ATOM 109 CG ASN A 8 -0.779 5.612 2.607 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.802 6.513 3.443 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.878 5.045 2.143 1.00 0.32 N ATOM 0 H ASN A 8 -0.015 4.659 -0.691 1.00 0.16 H new ATOM 0 HA ASN A 8 0.965 6.911 0.944 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.448 4.046 1.830 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.318 5.240 2.773 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.791 5.352 2.478 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.814 4.300 1.449 1.00 0.32 H new ATOM 118 N PRO A 9 3.112 6.215 -0.221 1.00 0.18 N ATOM 119 CA PRO A 9 4.420 5.832 -0.740 1.00 0.22 C ATOM 120 C PRO A 9 5.278 5.100 0.287 1.00 0.22 C ATOM 121 O PRO A 9 6.220 4.410 -0.074 1.00 0.34 O ATOM 122 CB PRO A 9 5.061 7.167 -1.125 1.00 0.30 C ATOM 123 CG PRO A 9 3.917 8.085 -1.352 1.00 0.67 C ATOM 124 CD PRO A 9 2.864 7.661 -0.373 1.00 0.29 C ATOM 0 HA PRO A 9 4.330 5.132 -1.571 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.713 7.536 -0.333 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.673 7.068 -2.022 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.208 9.123 -1.190 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.553 8.012 -2.377 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.960 8.188 0.576 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.860 7.861 -0.749 1.00 0.29 H new ATOM 132 N VAL A 10 4.945 5.228 1.562 1.00 0.18 N ATOM 133 CA VAL A 10 5.713 4.551 2.594 1.00 0.25 C ATOM 134 C VAL A 10 5.337 3.081 2.648 1.00 0.25 C ATOM 135 O VAL A 10 6.197 2.208 2.730 1.00 0.34 O ATOM 136 CB VAL A 10 5.514 5.198 3.986 1.00 0.40 C ATOM 137 CG1 VAL A 10 4.137 4.910 4.568 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.607 4.755 4.946 1.00 1.26 C ATOM 0 H VAL A 10 4.161 5.785 1.903 1.00 0.18 H new ATOM 0 HA VAL A 10 6.766 4.649 2.332 1.00 0.25 H new ATOM 0 HB VAL A 10 5.583 6.277 3.849 1.00 0.40 H new ATOM 0 HG11 VAL A 10 4.048 5.386 5.545 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.370 5.304 3.901 1.00 1.22 H new ATOM 0 HG13 VAL A 10 4.005 3.833 4.676 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.448 5.221 5.918 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.578 3.671 5.054 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.579 5.055 4.554 1.00 1.26 H new ATOM 148 N CYS A 11 4.051 2.816 2.553 1.00 0.25 N ATOM 149 CA CYS A 11 3.546 1.464 2.698 1.00 0.33 C ATOM 150 C CYS A 11 3.727 0.657 1.416 1.00 0.31 C ATOM 151 O CYS A 11 3.999 -0.535 1.473 1.00 0.39 O ATOM 152 CB CYS A 11 2.077 1.471 3.125 1.00 0.46 C ATOM 153 SG CYS A 11 1.451 -0.167 3.624 1.00 1.29 S ATOM 0 H CYS A 11 3.334 3.519 2.376 1.00 0.25 H new ATOM 0 HA CYS A 11 4.130 0.981 3.481 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.952 2.166 3.955 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.470 1.847 2.301 1.00 0.46 H new ATOM 158 N ARG A 12 3.590 1.292 0.254 1.00 0.31 N ATOM 159 CA ARG A 12 3.784 0.573 -0.999 1.00 0.38 C ATOM 160 C ARG A 12 5.242 0.212 -1.212 1.00 0.34 C ATOM 161 O ARG A 12 5.562 -0.747 -1.914 1.00 0.45 O ATOM 162 CB ARG A 12 3.241 1.356 -2.185 1.00 0.45 C ATOM 163 CG ARG A 12 3.669 2.791 -2.193 1.00 0.43 C ATOM 164 CD ARG A 12 3.006 3.548 -3.326 1.00 0.42 C ATOM 165 NE ARG A 12 3.208 2.874 -4.608 1.00 1.07 N ATOM 166 CZ ARG A 12 2.307 2.836 -5.587 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.172 3.515 -5.484 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.554 2.130 -6.682 1.00 2.15 N ATOM 0 H ARG A 12 3.351 2.279 0.155 1.00 0.31 H new ATOM 0 HA ARG A 12 3.216 -0.355 -0.926 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.572 0.880 -3.108 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.152 1.309 -2.175 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.413 3.256 -1.241 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.753 2.851 -2.296 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.938 3.642 -3.127 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.411 4.559 -3.377 1.00 0.42 H new ATOM 0 HE ARG A 12 4.099 2.402 -4.762 1.00 1.07 H new ATOM 0 HH11 ARG A 12 0.985 4.072 -4.650 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.487 3.481 -6.239 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.432 1.619 -6.772 1.00 2.15 H new ATOM 0 HH22 ARG A 12 1.866 2.098 -7.434 1.00 2.15 H new ATOM 182 N VAL A 13 6.118 0.998 -0.619 1.00 0.26 N ATOM 183 CA VAL A 13 7.541 0.798 -0.740 1.00 0.30 C ATOM 184 C VAL A 13 8.102 -0.101 0.360 1.00 0.24 C ATOM 185 O VAL A 13 8.681 -1.146 0.073 1.00 0.40 O ATOM 186 CB VAL A 13 8.226 2.162 -0.756 1.00 0.41 C ATOM 187 CG1 VAL A 13 9.730 2.034 -0.656 1.00 1.45 C ATOM 188 CG2 VAL A 13 7.810 2.881 -2.023 1.00 1.52 C ATOM 0 H VAL A 13 5.858 1.795 -0.038 1.00 0.26 H new ATOM 0 HA VAL A 13 7.742 0.275 -1.675 1.00 0.30 H new ATOM 0 HB VAL A 13 7.915 2.739 0.115 1.00 0.41 H new ATOM 0 HG11 VAL A 13 10.181 3.026 -0.671 1.00 1.45 H new ATOM 0 HG12 VAL A 13 9.991 1.530 0.275 1.00 1.45 H new ATOM 0 HG13 VAL A 13 10.103 1.453 -1.500 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.287 3.860 -2.059 1.00 1.52 H new ATOM 0 HG22 VAL A 13 8.116 2.296 -2.890 1.00 1.52 H new ATOM 0 HG23 VAL A 13 6.727 3.004 -2.033 1.00 1.52 H new ATOM 198 N ASN A 14 7.925 0.305 1.615 1.00 0.21 N ATOM 199 CA ASN A 14 8.479 -0.440 2.745 1.00 0.33 C ATOM 200 C ASN A 14 7.827 -1.815 2.853 1.00 0.35 C ATOM 201 O ASN A 14 8.504 -2.822 3.055 1.00 0.49 O ATOM 202 CB ASN A 14 8.303 0.350 4.047 1.00 0.52 C ATOM 203 CG ASN A 14 8.814 -0.400 5.262 1.00 0.90 C ATOM 204 OD1 ASN A 14 10.004 -0.363 5.578 1.00 1.71 O ATOM 205 ND2 ASN A 14 7.911 -1.052 5.972 1.00 1.17 N ATOM 0 H ASN A 14 7.404 1.143 1.876 1.00 0.21 H new ATOM 0 HA ASN A 14 9.546 -0.583 2.574 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.830 1.301 3.964 1.00 0.52 H new ATOM 0 HB3 ASN A 14 7.247 0.582 4.186 1.00 0.52 H new ATOM 0 HD21 ASN A 14 8.189 -1.550 6.817 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.935 -1.057 5.675 1.00 1.17 H new ATOM 212 N ASN A 15 6.512 -1.849 2.711 1.00 0.36 N ATOM 213 CA ASN A 15 5.779 -3.091 2.629 1.00 0.45 C ATOM 214 C ASN A 15 5.715 -3.531 1.175 1.00 0.73 C ATOM 215 O ASN A 15 5.874 -2.722 0.262 1.00 1.32 O ATOM 216 CB ASN A 15 4.363 -2.905 3.192 1.00 0.82 C ATOM 217 CG ASN A 15 4.123 -3.676 4.476 1.00 1.75 C ATOM 218 OD1 ASN A 15 4.495 -3.232 5.561 1.00 2.56 O ATOM 219 ND2 ASN A 15 3.452 -4.817 4.368 1.00 2.27 N ATOM 0 H ASN A 15 5.928 -1.015 2.650 1.00 0.36 H new ATOM 0 HA ASN A 15 6.285 -3.856 3.218 1.00 0.45 H new ATOM 0 HB2 ASN A 15 4.188 -1.845 3.375 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.637 -3.223 2.444 1.00 0.82 H new ATOM 0 HD21 ASN A 15 3.228 -5.358 5.203 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.161 -5.152 3.450 1.00 2.27 H new ATOM 241 N HIS A 17 3.970 -3.698 -1.283 1.00 1.47 N ATOM 242 CA HIS A 17 2.833 -3.094 -1.982 1.00 1.83 C ATOM 243 C HIS A 17 1.562 -3.104 -1.139 1.00 1.80 C ATOM 244 O HIS A 17 0.893 -2.076 -1.020 1.00 2.36 O ATOM 245 CB HIS A 17 2.565 -3.764 -3.336 1.00 2.49 C ATOM 246 CG HIS A 17 3.560 -3.410 -4.397 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.599 -4.235 -4.764 1.00 3.61 N ATOM 248 CD2 HIS A 17 3.656 -2.315 -5.186 1.00 3.81 C ATOM 249 CE1 HIS A 17 5.289 -3.665 -5.732 1.00 4.43 C ATOM 250 NE2 HIS A 17 4.739 -2.499 -6.008 1.00 4.56 N ATOM 0 HA HIS A 17 3.114 -2.056 -2.161 1.00 1.83 H new ATOM 0 HB2 HIS A 17 2.563 -4.846 -3.201 1.00 2.49 H new ATOM 0 HB3 HIS A 17 1.569 -3.483 -3.678 1.00 2.49 H new ATOM 0 HD2 HIS A 17 3.002 -1.456 -5.171 1.00 3.81 H new ATOM 0 HE1 HIS A 17 6.159 -4.083 -6.217 1.00 4.43 H new ATOM 0 HE2 HIS A 17 5.065 -1.842 -6.716 1.00 4.56 H new ATOM 259 N VAL A 18 1.245 -4.259 -0.547 1.00 1.42 N ATOM 260 CA VAL A 18 0.000 -4.459 0.200 1.00 1.64 C ATOM 261 C VAL A 18 -1.211 -4.494 -0.739 1.00 1.68 C ATOM 262 O VAL A 18 -2.005 -5.434 -0.701 1.00 2.19 O ATOM 263 CB VAL A 18 -0.193 -3.384 1.291 1.00 1.79 C ATOM 264 CG1 VAL A 18 -1.583 -3.462 1.904 1.00 2.51 C ATOM 265 CG2 VAL A 18 0.867 -3.533 2.368 1.00 2.52 C ATOM 0 H VAL A 18 1.846 -5.083 -0.572 1.00 1.42 H new ATOM 0 HA VAL A 18 0.078 -5.426 0.696 1.00 1.64 H new ATOM 0 HB VAL A 18 -0.088 -2.406 0.822 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -1.687 -2.692 2.669 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -2.332 -3.306 1.128 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -1.727 -4.444 2.356 1.00 2.51 H new ATOM 0 HG21 VAL A 18 0.720 -2.769 3.131 1.00 2.52 H new ATOM 0 HG22 VAL A 18 0.787 -4.520 2.823 1.00 2.52 H new ATOM 0 HG23 VAL A 18 1.856 -3.417 1.924 1.00 2.52 H new ATOM 275 N CYS A 19 -1.340 -3.478 -1.581 1.00 1.57 N ATOM 276 CA CYS A 19 -2.405 -3.426 -2.570 1.00 1.91 C ATOM 277 C CYS A 19 -1.927 -4.013 -3.896 1.00 2.65 C ATOM 278 O CYS A 19 -1.517 -3.240 -4.788 1.00 3.17 O ATOM 279 CB CYS A 19 -2.887 -1.983 -2.754 1.00 1.69 C ATOM 280 SG CYS A 19 -1.548 -0.741 -2.798 1.00 1.79 S ATOM 281 OXT CYS A 19 -1.937 -5.255 -4.033 1.00 3.23 O ATOM 0 H CYS A 19 -0.714 -2.673 -1.597 1.00 1.57 H new ATOM 0 HA CYS A 19 -3.244 -4.025 -2.216 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -3.457 -1.918 -3.681 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -3.570 -1.734 -1.942 1.00 1.69 H new