USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 7.099 2.683 10.450 1.00 0.00 N ATOM 36 CA ARG A 3 7.981 3.822 10.266 1.00 0.00 C ATOM 37 C ARG A 3 9.374 3.309 10.043 1.00 0.00 C ATOM 38 O ARG A 3 10.269 4.060 9.676 1.00 0.00 O ATOM 39 CB ARG A 3 8.022 4.796 11.462 1.00 0.00 C ATOM 40 CG ARG A 3 8.744 6.110 11.125 1.00 0.00 C ATOM 41 CD ARG A 3 8.621 7.155 12.239 1.00 0.00 C ATOM 42 NE ARG A 3 7.185 7.538 12.374 1.00 0.00 N ATOM 43 CZ ARG A 3 6.789 8.403 13.356 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.708 8.925 14.220 1.00 0.00 N ATOM 45 NH2 ARG A 3 5.474 8.745 13.469 1.00 0.00 N ATOM 0 HA ARG A 3 7.589 4.380 9.416 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.004 5.016 11.782 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.523 4.315 12.302 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.798 5.904 10.941 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.333 6.519 10.202 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.995 6.751 13.180 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.226 8.031 12.005 1.00 0.00 H new ATOM 0 HE ARG A 3 6.495 7.152 11.730 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.692 8.670 14.134 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.411 9.570 14.952 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.788 8.356 12.822 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.176 9.390 14.201 1.00 0.00 H new ATOM 59 N LEU A 4 9.596 1.998 10.272 1.00 0.00 N ATOM 60 CA LEU A 4 10.911 1.426 10.078 1.00 0.00 C ATOM 61 C LEU A 4 11.325 1.686 8.650 1.00 0.00 C ATOM 62 O LEU A 4 12.499 1.924 8.368 1.00 0.00 O ATOM 63 CB LEU A 4 10.956 -0.096 10.337 1.00 0.00 C ATOM 64 CG LEU A 4 12.295 -0.565 10.936 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.471 -0.303 9.980 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.545 0.075 12.313 1.00 0.00 C ATOM 0 H LEU A 4 8.884 1.339 10.586 1.00 0.00 H new ATOM 0 HA LEU A 4 11.586 1.892 10.796 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.146 -0.368 11.014 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.779 -0.624 9.400 1.00 0.00 H new ATOM 0 HG LEU A 4 12.225 -1.644 11.076 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.397 -0.648 10.440 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.307 -0.840 9.046 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.543 0.765 9.776 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.498 -0.276 12.710 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.572 1.160 12.211 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.743 -0.205 12.996 1.00 0.00 H new ATOM 78 N SER A 5 10.354 1.661 7.710 1.00 0.00 N ATOM 79 CA SER A 5 10.668 1.930 6.328 1.00 0.00 C ATOM 80 C SER A 5 10.739 3.421 6.184 1.00 0.00 C ATOM 81 O SER A 5 9.919 4.034 5.503 1.00 0.00 O ATOM 82 CB SER A 5 9.608 1.400 5.343 1.00 0.00 C ATOM 83 OG SER A 5 9.582 -0.022 5.370 1.00 0.00 O ATOM 0 H SER A 5 9.372 1.460 7.897 1.00 0.00 H new ATOM 0 HA SER A 5 11.603 1.425 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.627 1.794 5.606 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.831 1.748 4.335 1.00 0.00 H new ATOM 0 HG SER A 5 8.904 -0.349 4.742 1.00 0.00 H new ATOM 89 N LYS A 6 11.739 4.033 6.851 1.00 0.00 N ATOM 90 CA LYS A 6 11.906 5.465 6.805 1.00 0.00 C ATOM 91 C LYS A 6 13.321 5.755 6.462 1.00 0.00 C ATOM 92 O LYS A 6 13.619 6.534 5.567 1.00 0.00 O ATOM 93 CB LYS A 6 11.644 6.142 8.163 1.00 0.00 C ATOM 94 CG LYS A 6 12.144 7.601 8.227 1.00 0.00 C ATOM 95 CD LYS A 6 11.738 8.424 6.997 1.00 0.00 C ATOM 96 CE LYS A 6 12.529 9.736 6.858 1.00 0.00 C ATOM 0 H LYS A 6 12.430 3.544 7.420 1.00 0.00 H new ATOM 0 HA LYS A 6 11.193 5.848 6.075 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.574 6.123 8.370 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.131 5.564 8.949 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.747 8.077 9.124 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.230 7.604 8.318 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.885 7.822 6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.674 8.653 7.056 1.00 0.00 H new ATOM 107 N PHE A 7 14.226 5.104 7.181 1.00 0.00 N ATOM 108 CA PHE A 7 15.626 5.315 7.003 1.00 0.00 C ATOM 109 C PHE A 7 16.008 5.192 5.550 1.00 0.00 C ATOM 110 O PHE A 7 16.794 5.996 5.051 1.00 0.00 O ATOM 111 CB PHE A 7 16.378 4.265 7.782 1.00 0.00 C ATOM 112 CG PHE A 7 16.041 4.269 9.209 1.00 0.00 C ATOM 113 CD1 PHE A 7 15.197 3.306 9.700 1.00 0.00 C ATOM 114 CD2 PHE A 7 16.543 5.231 10.047 1.00 0.00 C ATOM 115 CE1 PHE A 7 14.859 3.302 11.013 1.00 0.00 C ATOM 116 CE2 PHE A 7 16.199 5.226 11.365 1.00 0.00 C ATOM 117 CZ PHE A 7 15.357 4.259 11.840 1.00 0.00 C ATOM 0 H PHE A 7 13.993 4.418 7.900 1.00 0.00 H new ATOM 0 HA PHE A 7 15.874 6.317 7.352 1.00 0.00 H new ATOM 0 HB2 PHE A 7 16.159 3.282 7.364 1.00 0.00 H new ATOM 0 HB3 PHE A 7 17.449 4.430 7.665 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.801 2.549 9.039 1.00 0.00 H new ATOM 0 HD2 PHE A 7 17.209 5.990 9.664 1.00 0.00 H new ATOM 0 HE1 PHE A 7 14.197 2.542 11.400 1.00 0.00 H new ATOM 0 HE2 PHE A 7 16.589 5.981 12.031 1.00 0.00 H new ATOM 0 HZ PHE A 7 15.084 4.256 12.885 1.00 0.00 H new ATOM 127 N PHE A 8 15.465 4.187 4.823 1.00 0.00 N ATOM 128 CA PHE A 8 15.812 4.062 3.428 1.00 0.00 C ATOM 129 C PHE A 8 14.784 4.769 2.598 1.00 0.00 C ATOM 130 O PHE A 8 15.008 5.022 1.421 1.00 0.00 O ATOM 131 CB PHE A 8 15.959 2.618 2.926 1.00 0.00 C ATOM 132 CG PHE A 8 15.025 1.666 3.567 1.00 0.00 C ATOM 133 CD1 PHE A 8 13.781 1.435 3.036 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.404 1.008 4.710 1.00 0.00 C ATOM 135 CE1 PHE A 8 12.926 0.553 3.643 1.00 0.00 C ATOM 136 CE2 PHE A 8 14.555 0.130 5.316 1.00 0.00 C ATOM 137 CZ PHE A 8 13.314 -0.101 4.785 1.00 0.00 C ATOM 0 H PHE A 8 14.813 3.488 5.180 1.00 0.00 H new ATOM 0 HA PHE A 8 16.798 4.515 3.326 1.00 0.00 H new ATOM 0 HB2 PHE A 8 15.799 2.600 1.848 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.982 2.284 3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.475 1.950 2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.382 1.187 5.133 1.00 0.00 H new ATOM 0 HE1 PHE A 8 11.948 0.373 3.223 1.00 0.00 H new ATOM 0 HE2 PHE A 8 14.861 -0.384 6.215 1.00 0.00 H new ATOM 0 HZ PHE A 8 12.642 -0.797 5.265 1.00 0.00 H new ATOM 147 N ARG A 9 13.624 5.105 3.196 1.00 0.00 N ATOM 148 CA ARG A 9 12.596 5.819 2.479 1.00 0.00 C ATOM 149 C ARG A 9 13.108 7.207 2.239 1.00 0.00 C ATOM 150 O ARG A 9 12.820 7.824 1.213 1.00 0.00 O ATOM 151 CB ARG A 9 11.272 5.900 3.248 1.00 0.00 C ATOM 152 CG ARG A 9 10.132 6.427 2.387 1.00 0.00 C ATOM 153 CD ARG A 9 9.944 7.928 2.554 1.00 0.00 C ATOM 154 NE ARG A 9 8.843 8.382 1.649 1.00 0.00 N ATOM 155 CZ ARG A 9 9.114 8.784 0.369 1.00 0.00 C ATOM 156 NH1 ARG A 9 10.396 8.772 -0.102 1.00 0.00 N ATOM 157 NH2 ARG A 9 8.096 9.196 -0.439 1.00 0.00 N ATOM 0 H ARG A 9 13.394 4.887 4.166 1.00 0.00 H new ATOM 0 HA ARG A 9 12.385 5.284 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.012 4.910 3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.398 6.548 4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.333 6.200 1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.208 5.913 2.653 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.702 8.165 3.590 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.869 8.453 2.315 1.00 0.00 H new ATOM 0 HE ARG A 9 7.881 8.392 1.989 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.158 8.462 0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.591 9.073 -1.057 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.138 9.204 -0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.292 9.497 -1.394 1.00 0.00 H new ATOM 171 N ASN A 10 13.907 7.719 3.207 1.00 0.00 N ATOM 172 CA ASN A 10 14.472 9.041 3.104 1.00 0.00 C ATOM 173 C ASN A 10 15.297 9.057 1.845 1.00 0.00 C ATOM 174 O ASN A 10 15.347 10.059 1.133 1.00 0.00 O ATOM 175 CB ASN A 10 15.412 9.387 4.283 1.00 0.00 C ATOM 176 CG ASN A 10 14.681 9.546 5.620 1.00 0.00 C ATOM 177 OD1 ASN A 10 15.317 9.570 6.673 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.319 9.650 5.586 1.00 0.00 N ATOM 0 H ASN A 10 14.161 7.218 4.059 1.00 0.00 H new ATOM 0 HA ASN A 10 13.659 9.768 3.107 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.164 8.604 4.380 1.00 0.00 H new ATOM 0 HB3 ASN A 10 15.942 10.312 4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.828 9.626 4.692 1.00 0.00 H new ATOM 184 N PHE A 11 15.984 7.923 1.563 1.00 0.00 N ATOM 185 CA PHE A 11 16.780 7.821 0.370 1.00 0.00 C ATOM 186 C PHE A 11 15.835 7.640 -0.788 1.00 0.00 C ATOM 187 O PHE A 11 15.738 8.501 -1.661 1.00 0.00 O ATOM 188 CB PHE A 11 17.754 6.623 0.398 1.00 0.00 C ATOM 189 CG PHE A 11 18.996 6.904 1.176 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.212 6.312 2.402 1.00 0.00 C ATOM 191 CD2 PHE A 11 19.938 7.776 0.679 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.356 6.587 3.114 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.078 8.050 1.389 1.00 0.00 C ATOM 194 CZ PHE A 11 21.289 7.457 2.608 1.00 0.00 C ATOM 0 H PHE A 11 15.988 7.090 2.152 1.00 0.00 H new ATOM 0 HA PHE A 11 17.383 8.725 0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.248 5.760 0.830 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.024 6.356 -0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.479 5.629 2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 11 19.777 8.248 -0.279 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.520 6.118 4.073 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.811 8.734 0.988 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.187 7.674 3.168 1.00 0.00 H new ATOM 204 N ILE A 12 15.110 6.496 -0.814 1.00 0.00 N ATOM 205 CA ILE A 12 14.173 6.240 -1.865 1.00 0.00 C ATOM 206 C ILE A 12 13.469 4.959 -1.535 1.00 0.00 C ATOM 207 O ILE A 12 14.079 3.987 -1.088 1.00 0.00 O ATOM 208 CB ILE A 12 14.812 6.111 -3.222 1.00 0.00 C ATOM 209 CG1 ILE A 12 13.752 5.840 -4.294 1.00 0.00 C ATOM 210 CG2 ILE A 12 15.885 5.002 -3.178 1.00 0.00 C ATOM 211 CD1 ILE A 12 14.314 5.988 -5.698 1.00 0.00 C ATOM 0 H ILE A 12 15.175 5.759 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 12 13.493 7.090 -1.924 1.00 0.00 H new ATOM 0 HB ILE A 12 15.300 7.049 -3.488 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.356 4.833 -4.166 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.918 6.530 -4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.350 4.906 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 12 16.645 5.260 -2.440 1.00 0.00 H new ATOM 0 HG23 ILE A 12 15.419 4.056 -2.903 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.529 5.787 -6.427 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.686 7.003 -5.836 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.131 5.280 -5.840 1.00 0.00 H new ATOM 223 N LEU A 13 12.142 4.939 -1.754 1.00 0.00 N ATOM 224 CA LEU A 13 11.367 3.762 -1.484 1.00 0.00 C ATOM 225 C LEU A 13 10.699 3.386 -2.771 1.00 0.00 C ATOM 226 O LEU A 13 9.927 4.162 -3.334 1.00 0.00 O ATOM 227 CB LEU A 13 10.280 3.996 -0.417 1.00 0.00 C ATOM 228 CG LEU A 13 9.451 2.739 -0.115 1.00 0.00 C ATOM 229 CD1 LEU A 13 10.338 1.606 0.425 1.00 0.00 C ATOM 230 CD2 LEU A 13 8.301 3.058 0.853 1.00 0.00 C ATOM 0 H LEU A 13 11.607 5.729 -2.115 1.00 0.00 H new ATOM 0 HA LEU A 13 12.027 2.984 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.751 4.343 0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.614 4.791 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 13 9.011 2.394 -1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.724 0.729 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.096 1.353 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.824 1.931 1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.729 2.151 1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.709 3.441 1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.648 3.809 0.408 1.00 0.00 H new