USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 14 SER OG : rot 40:sc= -33.3! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.082 -1.312 2.438 1.00 0.23 N ATOM 77 CA PHE A 7 -5.159 -2.414 2.054 1.00 0.22 C ATOM 78 C PHE A 7 -4.141 -1.916 1.027 1.00 0.21 C ATOM 79 O PHE A 7 -2.950 -1.966 1.246 1.00 0.24 O ATOM 80 CB PHE A 7 -6.056 -3.485 1.444 1.00 0.28 C ATOM 81 CG PHE A 7 -6.047 -4.588 2.119 1.00 0.86 C ATOM 82 CD1 PHE A 7 -5.430 -5.428 2.365 1.00 1.21 C ATOM 83 CD2 PHE A 7 -6.657 -4.773 2.499 1.00 1.85 C ATOM 84 CE1 PHE A 7 -5.422 -6.451 2.991 1.00 1.76 C ATOM 85 CE2 PHE A 7 -6.650 -5.796 3.125 1.00 2.50 C ATOM 86 CZ PHE A 7 -6.032 -6.635 3.371 1.00 2.28 C ATOM 0 HA PHE A 7 -4.592 -2.794 2.904 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -7.077 -3.108 1.386 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -5.732 -3.686 0.423 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -4.475 -5.313 1.875 1.00 1.21 H new ATOM 0 HD2 PHE A 7 -7.530 -4.137 2.489 1.00 1.85 H new ATOM 0 HE1 PHE A 7 -4.550 -7.088 3.001 1.00 1.76 H new ATOM 0 HE2 PHE A 7 -7.606 -5.912 3.614 1.00 2.50 H new ATOM 0 HZ PHE A 7 -6.237 -7.496 3.990 1.00 2.28 H new ATOM 96 N PHE A 8 -4.601 -1.438 -0.094 1.00 0.22 N ATOM 97 CA PHE A 8 -3.659 -0.938 -1.133 1.00 0.23 C ATOM 98 C PHE A 8 -2.672 0.056 -0.519 1.00 0.19 C ATOM 99 O PHE A 8 -1.475 -0.104 -0.619 1.00 0.20 O ATOM 100 CB PHE A 8 -4.542 -0.245 -2.166 1.00 0.29 C ATOM 101 CG PHE A 8 -4.085 -0.377 -3.391 1.00 0.81 C ATOM 102 CD1 PHE A 8 -3.887 -1.237 -3.906 1.00 1.42 C ATOM 103 CD2 PHE A 8 -3.858 0.362 -4.012 1.00 1.49 C ATOM 104 CE1 PHE A 8 -3.462 -1.359 -5.041 1.00 1.99 C ATOM 105 CE2 PHE A 8 -3.434 0.240 -5.148 1.00 2.06 C ATOM 106 CZ PHE A 8 -3.236 -0.620 -5.662 1.00 2.15 C ATOM 0 H PHE A 8 -5.590 -1.372 -0.336 1.00 0.22 H new ATOM 0 HA PHE A 8 -3.068 -1.741 -1.574 1.00 0.23 H new ATOM 0 HB2 PHE A 8 -5.550 -0.657 -2.112 1.00 0.29 H new ATOM 0 HB3 PHE A 8 -4.617 0.815 -1.922 1.00 0.29 H new ATOM 0 HD1 PHE A 8 -4.080 -2.158 -3.375 1.00 1.42 H new ATOM 0 HD2 PHE A 8 -4.000 1.369 -3.648 1.00 1.49 H new ATOM 0 HE1 PHE A 8 -3.318 -2.366 -5.405 1.00 1.99 H new ATOM 0 HE2 PHE A 8 -3.243 1.160 -5.680 1.00 2.06 H new ATOM 0 HZ PHE A 8 -2.859 -0.706 -6.671 1.00 2.15 H new ATOM 116 N ARG A 9 -3.166 1.080 0.116 1.00 0.21 N ATOM 117 CA ARG A 9 -2.256 2.082 0.736 1.00 0.22 C ATOM 118 C ARG A 9 -1.251 1.386 1.654 1.00 0.18 C ATOM 119 O ARG A 9 -0.061 1.596 1.558 1.00 0.21 O ATOM 120 CB ARG A 9 -3.170 3.001 1.543 1.00 0.25 C ATOM 121 CG ARG A 9 -2.967 4.211 1.365 1.00 0.92 C ATOM 122 CD ARG A 9 -3.237 5.037 1.612 1.00 1.48 C ATOM 123 NE ARG A 9 -3.277 5.730 1.639 1.00 2.09 N ATOM 124 CZ ARG A 9 -3.438 6.372 1.673 1.00 2.80 C ATOM 125 NH1 ARG A 9 -3.960 6.855 1.346 1.00 3.27 N ATOM 126 NH2 ARG A 9 -3.078 6.531 2.034 1.00 3.49 N ATOM 0 H ARG A 9 -4.162 1.267 0.233 1.00 0.21 H new ATOM 0 HA ARG A 9 -1.679 2.632 -0.008 1.00 0.22 H new ATOM 0 HB2 ARG A 9 -4.206 2.778 1.288 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -3.047 2.776 2.602 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -1.901 4.272 1.584 1.00 0.92 H new ATOM 0 HG3 ARG A 9 -3.075 4.278 0.282 1.00 0.92 H new ATOM 0 HD2 ARG A 9 -4.297 4.871 1.421 1.00 1.48 H new ATOM 0 HD3 ARG A 9 -3.079 4.892 2.681 1.00 1.48 H new ATOM 0 HE ARG A 9 -2.271 5.887 1.572 1.00 2.09 H new ATOM 0 HH11 ARG A 9 -4.627 6.498 0.662 1.00 3.27 H new ATOM 0 HH12 ARG A 9 -3.973 7.842 1.604 1.00 3.27 H new ATOM 0 HH21 ARG A 9 -2.421 5.859 2.429 1.00 3.49 H new ATOM 0 HH22 ARG A 9 -3.048 7.507 2.328 1.00 3.49 H new ATOM 140 N LEU A 10 -1.721 0.557 2.542 1.00 0.18 N ATOM 141 CA LEU A 10 -0.792 -0.153 3.464 1.00 0.20 C ATOM 142 C LEU A 10 0.267 -0.915 2.666 1.00 0.18 C ATOM 143 O LEU A 10 1.448 -0.800 2.915 1.00 0.20 O ATOM 144 CB LEU A 10 -1.674 -1.122 4.245 1.00 0.24 C ATOM 145 CG LEU A 10 -1.311 -1.207 5.547 1.00 0.77 C ATOM 146 CD1 LEU A 10 -1.655 -0.960 6.319 1.00 1.42 C ATOM 147 CD2 LEU A 10 -1.256 -1.873 5.908 1.00 1.69 C ATOM 0 H LEU A 10 -2.709 0.340 2.670 1.00 0.18 H new ATOM 0 HA LEU A 10 -0.259 0.534 4.122 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.713 -0.799 4.179 1.00 0.24 H new ATOM 0 HB3 LEU A 10 -1.618 -2.110 3.789 1.00 0.24 H new ATOM 0 HG LEU A 10 -0.588 -0.549 5.065 1.00 0.77 H new ATOM 0 HD11 LEU A 10 -0.983 -1.250 7.126 1.00 1.42 H new ATOM 0 HD12 LEU A 10 -1.788 0.122 6.329 1.00 1.42 H new ATOM 0 HD13 LEU A 10 -2.621 -1.445 6.459 1.00 1.42 H new ATOM 0 HD21 LEU A 10 -0.951 -1.703 6.941 1.00 1.69 H new ATOM 0 HD22 LEU A 10 -2.223 -2.376 5.893 1.00 1.69 H new ATOM 0 HD23 LEU A 10 -0.515 -2.497 5.409 1.00 1.69 H new ATOM 159 N PHE A 11 -0.146 -1.692 1.707 1.00 0.20 N ATOM 160 CA PHE A 11 0.838 -2.460 0.894 1.00 0.22 C ATOM 161 C PHE A 11 1.837 -1.508 0.235 1.00 0.21 C ATOM 162 O PHE A 11 3.033 -1.686 0.331 1.00 0.22 O ATOM 163 CB PHE A 11 0.002 -3.176 -0.165 1.00 0.27 C ATOM 164 CG PHE A 11 0.364 -4.427 -0.331 1.00 0.81 C ATOM 165 CD1 PHE A 11 0.354 -5.181 0.326 1.00 1.44 C ATOM 166 CD2 PHE A 11 0.709 -4.832 -1.140 1.00 1.51 C ATOM 167 CE1 PHE A 11 0.690 -6.341 0.172 1.00 2.01 C ATOM 168 CE2 PHE A 11 1.045 -5.992 -1.294 1.00 2.09 C ATOM 169 CZ PHE A 11 1.035 -6.746 -0.638 1.00 2.17 C ATOM 0 H PHE A 11 -1.123 -1.830 1.450 1.00 0.20 H new ATOM 0 HA PHE A 11 1.417 -3.159 1.498 1.00 0.22 H new ATOM 0 HB2 PHE A 11 -1.049 -3.140 0.121 1.00 0.27 H new ATOM 0 HB3 PHE A 11 0.092 -2.646 -1.113 1.00 0.27 H new ATOM 0 HD1 PHE A 11 -0.006 -4.930 1.313 1.00 1.44 H new ATOM 0 HD2 PHE A 11 0.806 -4.184 -1.999 1.00 1.51 H new ATOM 0 HE1 PHE A 11 0.593 -6.989 1.031 1.00 2.01 H new ATOM 0 HE2 PHE A 11 1.406 -6.242 -2.281 1.00 2.09 H new ATOM 0 HZ PHE A 11 1.337 -7.771 -0.795 1.00 2.17 H new ATOM 179 N ASN A 12 1.357 -0.498 -0.434 1.00 0.24 N ATOM 180 CA ASN A 12 2.280 0.464 -1.097 1.00 0.25 C ATOM 181 C ASN A 12 3.218 1.093 -0.066 1.00 0.22 C ATOM 182 O ASN A 12 4.420 1.098 -0.228 1.00 0.21 O ATOM 183 CB ASN A 12 1.370 1.526 -1.710 1.00 0.30 C ATOM 184 CG ASN A 12 1.740 1.923 -2.833 1.00 0.97 C ATOM 185 OD1 ASN A 12 1.925 1.854 -3.239 1.00 1.76 O ATOM 186 ND2 ASN A 12 1.857 2.339 -3.355 1.00 1.62 N ATOM 0 H ASN A 12 0.364 -0.297 -0.551 1.00 0.24 H new ATOM 0 HA ASN A 12 2.909 -0.017 -1.846 1.00 0.25 H new ATOM 0 HB2 ASN A 12 0.361 1.122 -1.793 1.00 0.30 H new ATOM 0 HB3 ASN A 12 1.317 2.379 -1.034 1.00 0.30 H new ATOM 0 HD21 ASN A 12 2.295 1.981 -4.204 1.00 1.62 H new ATOM 0 HD22 ASN A 12 1.595 3.323 -3.292 1.00 1.62 H new ATOM 193 N ARG A 13 2.679 1.622 0.994 1.00 0.24 N ATOM 194 CA ARG A 13 3.541 2.249 2.034 1.00 0.25 C ATOM 195 C ARG A 13 4.562 1.238 2.554 1.00 0.20 C ATOM 196 O ARG A 13 5.743 1.506 2.605 1.00 0.20 O ATOM 197 CB ARG A 13 2.581 2.661 3.147 1.00 0.30 C ATOM 198 CG ARG A 13 2.777 3.846 3.586 1.00 0.87 C ATOM 199 CD ARG A 13 2.602 4.425 4.192 1.00 1.45 C ATOM 200 NE ARG A 13 2.632 5.053 4.630 1.00 2.04 N ATOM 201 CZ ARG A 13 2.651 5.592 5.046 1.00 2.74 C ATOM 202 NH1 ARG A 13 2.102 5.878 5.511 1.00 3.23 N ATOM 203 NH2 ARG A 13 3.219 5.846 4.998 1.00 3.40 N ATOM 0 H ARG A 13 1.678 1.648 1.187 1.00 0.24 H new ATOM 0 HA ARG A 13 4.104 3.098 1.646 1.00 0.25 H new ATOM 0 HB2 ARG A 13 1.558 2.585 2.778 1.00 0.30 H new ATOM 0 HB3 ARG A 13 2.675 1.957 3.974 1.00 0.30 H new ATOM 0 HG2 ARG A 13 3.866 3.844 3.641 1.00 0.87 H new ATOM 0 HG3 ARG A 13 2.504 4.419 2.700 1.00 0.87 H new ATOM 0 HD2 ARG A 13 1.551 4.538 3.925 1.00 1.45 H new ATOM 0 HD3 ARG A 13 2.646 3.720 5.022 1.00 1.45 H new ATOM 0 HE ARG A 13 2.864 5.634 3.825 1.00 2.04 H new ATOM 0 HH11 ARG A 13 1.187 5.429 5.557 1.00 3.23 H new ATOM 0 HH12 ARG A 13 2.293 6.704 6.078 1.00 3.23 H new ATOM 0 HH21 ARG A 13 3.911 5.434 4.372 1.00 3.40 H new ATOM 0 HH22 ARG A 13 3.456 6.673 5.546 1.00 3.40 H new ATOM 217 N SER A 14 4.117 0.076 2.938 1.00 0.22 N ATOM 218 CA SER A 14 5.063 -0.951 3.454 1.00 0.21 C ATOM 219 C SER A 14 6.128 -1.264 2.403 1.00 0.16 C ATOM 220 O SER A 14 7.304 -1.297 2.690 1.00 0.18 O ATOM 221 CB SER A 14 4.203 -2.180 3.724 1.00 0.28 C ATOM 222 OG SER A 14 4.253 -2.721 4.110 1.00 1.27 O ATOM 0 H SER A 14 3.138 -0.208 2.917 1.00 0.22 H new ATOM 0 HA SER A 14 5.588 -0.616 4.348 1.00 0.21 H new ATOM 0 HB2 SER A 14 3.249 -1.749 4.029 1.00 0.28 H new ATOM 0 HB3 SER A 14 4.059 -2.602 2.729 1.00 0.28 H new ATOM 0 HG SER A 14 4.630 -2.469 4.979 1.00 1.27 H new ATOM 228 N PHE A 15 5.725 -1.493 1.188 1.00 0.18 N ATOM 229 CA PHE A 15 6.715 -1.802 0.120 1.00 0.19 C ATOM 230 C PHE A 15 7.690 -0.639 -0.049 1.00 0.15 C ATOM 231 O PHE A 15 8.887 -0.818 -0.051 1.00 0.19 O ATOM 232 CB PHE A 15 5.885 -1.993 -1.144 1.00 0.27 C ATOM 233 CG PHE A 15 6.387 -2.932 -1.932 1.00 0.81 C ATOM 234 CD1 PHE A 15 6.383 -3.908 -1.750 1.00 1.49 C ATOM 235 CD2 PHE A 15 6.857 -2.827 -2.844 1.00 1.41 C ATOM 236 CE1 PHE A 15 6.848 -4.779 -2.480 1.00 2.06 C ATOM 237 CE2 PHE A 15 7.322 -3.698 -3.574 1.00 1.96 C ATOM 238 CZ PHE A 15 7.318 -4.674 -3.392 1.00 2.12 C ATOM 0 H PHE A 15 4.751 -1.480 0.886 1.00 0.18 H new ATOM 0 HA PHE A 15 7.312 -2.684 0.353 1.00 0.19 H new ATOM 0 HB2 PHE A 15 4.864 -2.258 -0.870 1.00 0.27 H new ATOM 0 HB3 PHE A 15 5.834 -1.051 -1.690 1.00 0.27 H new ATOM 0 HD1 PHE A 15 5.928 -4.233 -0.826 1.00 1.49 H new ATOM 0 HD2 PHE A 15 6.953 -1.814 -3.206 1.00 1.41 H new ATOM 0 HE1 PHE A 15 6.752 -5.792 -2.118 1.00 2.06 H new ATOM 0 HE2 PHE A 15 7.777 -3.373 -4.498 1.00 1.96 H new ATOM 0 HZ PHE A 15 7.720 -5.458 -4.016 1.00 2.12 H new ATOM 248 N THR A 16 7.188 0.552 -0.192 1.00 0.18 N ATOM 249 CA THR A 16 8.087 1.726 -0.361 1.00 0.21 C ATOM 250 C THR A 16 9.006 1.866 0.849 1.00 0.19 C ATOM 251 O THR A 16 10.196 2.036 0.720 1.00 0.26 O ATOM 252 CB THR A 16 7.155 2.927 -0.465 1.00 0.29 C ATOM 253 OG1 THR A 16 6.239 2.791 -0.897 1.00 1.01 O ATOM 254 CG2 THR A 16 7.502 3.798 -1.032 1.00 1.11 C ATOM 0 H THR A 16 6.191 0.765 -0.199 1.00 0.18 H new ATOM 0 HA THR A 16 8.728 1.631 -1.237 1.00 0.21 H new ATOM 0 HB THR A 16 7.116 3.083 0.613 1.00 0.29 H new ATOM 0 HG21 THR A 16 6.734 4.571 -1.018 1.00 1.11 H new ATOM 0 HG22 THR A 16 8.415 4.186 -0.580 1.00 1.11 H new ATOM 0 HG23 THR A 16 7.703 3.505 -2.062 1.00 1.11 H new ATOM 262 N GLN A 17 8.463 1.795 2.025 1.00 0.21 N ATOM 263 CA GLN A 17 9.306 1.924 3.243 1.00 0.28 C ATOM 264 C GLN A 17 10.334 0.799 3.295 1.00 0.29 C ATOM 265 O GLN A 17 11.496 1.022 3.532 1.00 0.38 O ATOM 266 CB GLN A 17 8.334 1.812 4.409 1.00 0.36 C ATOM 267 CG GLN A 17 8.610 2.498 5.371 1.00 1.00 C ATOM 268 CD GLN A 17 8.435 2.625 6.228 1.00 1.57 C ATOM 269 OE1 GLN A 17 8.298 2.613 6.384 1.00 2.25 O ATOM 270 NE2 GLN A 17 8.433 2.749 6.793 1.00 2.27 N ATOM 0 H GLN A 17 7.468 1.653 2.199 1.00 0.21 H new ATOM 0 HA GLN A 17 9.861 2.862 3.263 1.00 0.28 H new ATOM 0 HB2 GLN A 17 7.338 2.084 4.060 1.00 0.36 H new ATOM 0 HB3 GLN A 17 8.287 0.770 4.725 1.00 0.36 H new ATOM 0 HG2 GLN A 17 9.693 2.378 5.401 1.00 1.00 H new ATOM 0 HG3 GLN A 17 8.410 3.493 4.974 1.00 1.00 H new ATOM 0 HE21 GLN A 17 9.270 3.130 7.234 1.00 2.27 H new ATOM 0 HE22 GLN A 17 7.593 2.587 7.348 1.00 2.27 H new