USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.737 F(o=-3.3!,f=-0.74) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -3.417 2.160 6.811 1.00 0.00 N ATOM 39 CA PHE A 3 -2.249 2.552 6.011 1.00 0.00 C ATOM 40 C PHE A 3 -2.402 2.133 4.546 1.00 0.00 C ATOM 41 O PHE A 3 -1.720 2.674 3.669 1.00 0.00 O ATOM 42 CB PHE A 3 -0.969 1.936 6.589 1.00 0.00 C ATOM 43 CG PHE A 3 -0.555 2.523 7.911 1.00 0.00 C ATOM 44 CD1 PHE A 3 0.290 3.621 7.962 1.00 0.00 C ATOM 45 CD2 PHE A 3 -1.008 1.975 9.101 1.00 0.00 C ATOM 46 CE1 PHE A 3 0.673 4.162 9.175 1.00 0.00 C ATOM 47 CE2 PHE A 3 -0.628 2.512 10.316 1.00 0.00 C ATOM 48 CZ PHE A 3 0.214 3.607 10.353 1.00 0.00 C ATOM 0 HA PHE A 3 -2.179 3.639 6.052 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.116 0.863 6.709 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.158 2.069 5.873 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.653 4.059 7.044 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.665 1.119 9.078 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.331 5.018 9.201 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.989 2.076 11.236 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.513 4.028 11.302 1.00 0.00 H new ATOM 58 N PHE A 4 -3.311 1.177 4.287 1.00 0.00 N ATOM 59 CA PHE A 4 -3.564 0.662 2.931 1.00 0.00 C ATOM 60 C PHE A 4 -4.137 1.753 2.007 1.00 0.00 C ATOM 61 O PHE A 4 -3.646 1.949 0.890 1.00 0.00 O ATOM 62 CB PHE A 4 -4.522 -0.539 2.999 1.00 0.00 C ATOM 63 CG PHE A 4 -4.439 -1.464 1.813 1.00 0.00 C ATOM 64 CD1 PHE A 4 -5.201 -1.231 0.679 1.00 0.00 C ATOM 65 CD2 PHE A 4 -3.599 -2.566 1.836 1.00 0.00 C ATOM 66 CE1 PHE A 4 -5.128 -2.079 -0.410 1.00 0.00 C ATOM 67 CE2 PHE A 4 -3.521 -3.418 0.751 1.00 0.00 C ATOM 68 CZ PHE A 4 -4.286 -3.174 -0.374 1.00 0.00 C ATOM 0 H PHE A 4 -3.888 0.742 5.007 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.612 0.341 2.508 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.310 -1.108 3.904 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.544 -0.170 3.087 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.860 -0.376 0.646 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.998 -2.761 2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.728 -1.886 -1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.863 -4.274 0.782 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.226 -3.838 -1.224 1.00 0.00 H new ATOM 78 N ALA A 5 -5.155 2.479 2.506 1.00 0.00 N ATOM 79 CA ALA A 5 -5.819 3.555 1.747 1.00 0.00 C ATOM 80 C ALA A 5 -4.850 4.671 1.335 1.00 0.00 C ATOM 81 O ALA A 5 -5.093 5.377 0.352 1.00 0.00 O ATOM 82 CB ALA A 5 -6.965 4.133 2.563 1.00 0.00 C ATOM 0 H ALA A 5 -5.538 2.337 3.441 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.204 3.112 0.829 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.451 4.927 1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.689 3.348 2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.578 4.539 3.498 1.00 0.00 H new ATOM 88 N GLU A 6 -3.758 4.819 2.096 1.00 0.00 N ATOM 89 CA GLU A 6 -2.742 5.830 1.815 1.00 0.00 C ATOM 90 C GLU A 6 -1.573 5.211 1.040 1.00 0.00 C ATOM 91 O GLU A 6 -1.182 5.726 -0.011 1.00 0.00 O ATOM 92 CB GLU A 6 -2.252 6.471 3.128 1.00 0.00 C ATOM 93 CG GLU A 6 -1.762 7.913 2.989 1.00 0.00 C ATOM 94 CD GLU A 6 -0.355 8.009 2.423 1.00 0.00 C ATOM 95 OE1 GLU A 6 0.608 7.993 3.219 1.00 0.00 O ATOM 96 OE2 GLU A 6 -0.217 8.100 1.185 1.00 0.00 O1- ATOM 0 H GLU A 6 -3.559 4.245 2.915 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.184 6.611 1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.064 6.446 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.443 5.864 3.533 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.446 8.463 2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.789 8.396 3.966 1.00 0.00 H new ATOM 103 N ASP A 7 -1.019 4.102 1.570 1.00 0.00 N ATOM 104 CA ASP A 7 0.110 3.397 0.932 1.00 0.00 C ATOM 105 C ASP A 7 -0.306 2.653 -0.354 1.00 0.00 C ATOM 106 O ASP A 7 0.559 2.158 -1.087 1.00 0.00 O ATOM 107 CB ASP A 7 0.774 2.425 1.916 1.00 0.00 C ATOM 108 CG ASP A 7 1.319 3.117 3.155 1.00 0.00 C ATOM 109 OD1 ASP A 7 2.229 3.961 3.013 1.00 0.00 O ATOM 110 OD2 ASP A 7 0.838 2.811 4.266 1.00 0.00 O1- ATOM 0 H ASP A 7 -1.336 3.675 2.440 1.00 0.00 H new ATOM 0 HA ASP A 7 0.831 4.162 0.644 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.049 1.669 2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.587 1.903 1.411 1.00 0.00 H new ATOM 115 N VAL A 8 -1.640 2.550 -0.582 1.00 0.00 N ATOM 116 CA VAL A 8 -2.264 1.909 -1.778 1.00 0.00 C ATOM 117 C VAL A 8 -1.424 0.775 -2.429 1.00 0.00 C ATOM 118 O VAL A 8 -1.118 -0.222 -1.770 1.00 0.00 O ATOM 119 CB VAL A 8 -2.701 2.967 -2.848 1.00 0.00 C ATOM 120 CG1 VAL A 8 -3.962 3.687 -2.396 1.00 0.00 C ATOM 121 CG2 VAL A 8 -1.597 3.985 -3.157 1.00 0.00 C ATOM 0 H VAL A 8 -2.331 2.917 0.072 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.154 1.418 -1.384 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.902 2.420 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.253 4.419 -3.150 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.766 2.963 -2.263 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.772 4.196 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.954 4.694 -3.904 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.331 4.521 -2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.719 3.465 -3.541 1.00 0.00 H new ATOM 131 N GLY A 9 -1.064 0.943 -3.720 1.00 0.00 N ATOM 132 CA GLY A 9 -0.282 -0.057 -4.453 1.00 0.00 C ATOM 133 C GLY A 9 1.166 -0.170 -3.994 1.00 0.00 C ATOM 134 O GLY A 9 1.865 -1.114 -4.372 1.00 0.00 O ATOM 0 H GLY A 9 -1.307 1.766 -4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.763 -1.029 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.298 0.191 -5.514 1.00 0.00 H new ATOM 138 N SER A 10 1.609 0.797 -3.178 1.00 0.00 N ATOM 139 CA SER A 10 2.972 0.814 -2.642 1.00 0.00 C ATOM 140 C SER A 10 3.080 -0.122 -1.429 1.00 0.00 C ATOM 141 O SER A 10 3.943 -1.015 -1.394 1.00 0.00 O ATOM 142 CB SER A 10 3.370 2.251 -2.267 1.00 0.00 C ATOM 143 OG SER A 10 3.413 3.083 -3.414 1.00 0.00 O ATOM 0 H SER A 10 1.035 1.583 -2.874 1.00 0.00 H new ATOM 0 HA SER A 10 3.661 0.455 -3.407 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.657 2.654 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.345 2.247 -1.780 1.00 0.00 H new ATOM 0 HG SER A 10 3.667 3.992 -3.150 1.00 0.00 H new ATOM 149 N ASN A 11 2.183 0.099 -0.434 1.00 0.00 N ATOM 150 CA ASN A 11 2.094 -0.713 0.810 1.00 0.00 C ATOM 151 C ASN A 11 3.468 -1.073 1.414 1.00 0.00 C ATOM 152 O ASN A 11 4.491 -0.492 1.037 1.00 0.00 O ATOM 153 CB ASN A 11 1.258 -1.981 0.538 1.00 0.00 C ATOM 154 CG ASN A 11 0.417 -2.396 1.733 1.00 0.00 C ATOM 155 OD1 ASN A 11 0.929 -3.333 2.523 1.00 0.00 O flip ATOM 156 ND2 ASN A 11 -0.683 -1.885 1.939 1.00 0.00 N flip ATOM 0 H ASN A 11 1.495 0.851 -0.472 1.00 0.00 H new ATOM 0 HA ASN A 11 1.600 -0.097 1.561 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.605 -1.804 -0.317 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.925 -2.799 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.039 -1.168 1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.239 -2.178 2.742 1.00 0.00 H new ATOM 163 N LYS A 12 3.469 -2.028 2.367 1.00 0.00 N ATOM 164 CA LYS A 12 4.694 -2.494 3.035 1.00 0.00 C ATOM 165 C LYS A 12 5.791 -2.825 2.016 1.00 0.00 C ATOM 166 O LYS A 12 6.946 -2.411 2.185 1.00 0.00 O ATOM 167 CB LYS A 12 4.397 -3.726 3.902 1.00 0.00 C ATOM 168 CG LYS A 12 3.620 -3.411 5.173 1.00 0.00 C ATOM 169 CD LYS A 12 3.354 -4.668 5.987 1.00 0.00 C ATOM 170 CE LYS A 12 2.580 -4.354 7.257 1.00 0.00 C ATOM 171 NZ LYS A 12 2.315 -5.578 8.062 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.622 -2.494 2.692 1.00 0.00 H new ATOM 0 HA LYS A 12 5.052 -1.686 3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.832 -4.447 3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.339 -4.204 4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.181 -2.697 5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.674 -2.936 4.914 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.792 -5.381 5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.300 -5.144 6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.142 -3.639 7.858 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.634 -3.878 6.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.785 -5.322 8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.757 -6.250 7.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.218 -6.018 8.331 1.00 0.00 H new ATOM 185 N GLY A 13 5.380 -3.519 0.927 1.00 0.00 N ATOM 186 CA GLY A 13 6.286 -3.925 -0.154 1.00 0.00 C ATOM 187 C GLY A 13 7.120 -2.785 -0.715 1.00 0.00 C ATOM 188 O GLY A 13 8.300 -2.977 -1.025 1.00 0.00 O ATOM 0 H GLY A 13 4.413 -3.808 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.953 -4.703 0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.700 -4.365 -0.961 1.00 0.00 H new ATOM 192 N ALA A 14 6.506 -1.604 -0.867 1.00 0.00 N ATOM 193 CA ALA A 14 7.230 -0.430 -1.352 1.00 0.00 C ATOM 194 C ALA A 14 7.751 0.406 -0.180 1.00 0.00 C ATOM 195 O ALA A 14 8.846 0.983 -0.263 1.00 0.00 O ATOM 196 CB ALA A 14 6.354 0.411 -2.260 1.00 0.00 C ATOM 0 H ALA A 14 5.520 -1.441 -0.663 1.00 0.00 H new ATOM 0 HA ALA A 14 8.084 -0.777 -1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.916 1.278 -2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.040 -0.185 -3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.475 0.745 -1.709 1.00 0.00 H new ATOM 202 N ILE A 15 6.971 0.452 0.927 1.00 0.00 N ATOM 203 CA ILE A 15 7.356 1.222 2.127 1.00 0.00 C ATOM 204 C ILE A 15 8.653 0.687 2.775 1.00 0.00 C ATOM 205 O ILE A 15 9.424 1.484 3.320 1.00 0.00 O ATOM 206 CB ILE A 15 6.199 1.290 3.188 1.00 0.00 C ATOM 207 CG1 ILE A 15 4.908 1.937 2.604 1.00 0.00 C ATOM 208 CG2 ILE A 15 6.630 2.025 4.468 1.00 0.00 C ATOM 209 CD1 ILE A 15 5.063 3.336 2.005 1.00 0.00 C ATOM 0 H ILE A 15 6.078 -0.033 1.010 1.00 0.00 H new ATOM 0 HA ILE A 15 7.550 2.237 1.780 1.00 0.00 H new ATOM 0 HB ILE A 15 5.971 0.257 3.452 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.513 1.276 1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.161 1.985 3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.798 2.047 5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.474 1.504 4.920 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.923 3.045 4.220 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.099 3.681 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.422 4.022 2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.779 3.303 1.184 1.00 0.00 H new ATOM 221 N ILE A 16 8.907 -0.641 2.720 1.00 0.00 N ATOM 222 CA ILE A 16 10.150 -1.182 3.315 1.00 0.00 C ATOM 223 C ILE A 16 11.318 -1.063 2.321 1.00 0.00 C ATOM 224 O ILE A 16 12.461 -0.824 2.720 1.00 0.00 O ATOM 225 CB ILE A 16 10.032 -2.655 3.882 1.00 0.00 C ATOM 226 CG1 ILE A 16 10.302 -3.780 2.827 1.00 0.00 C ATOM 227 CG2 ILE A 16 8.700 -2.877 4.603 1.00 0.00 C ATOM 228 CD1 ILE A 16 9.339 -3.868 1.652 1.00 0.00 C ATOM 0 H ILE A 16 8.295 -1.333 2.288 1.00 0.00 H new ATOM 0 HA ILE A 16 10.347 -0.563 4.190 1.00 0.00 H new ATOM 0 HB ILE A 16 10.839 -2.742 4.609 1.00 0.00 H new ATOM 0 HG12 ILE A 16 11.308 -3.640 2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 16 10.294 -4.739 3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.655 -3.899 4.978 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.617 -2.180 5.437 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.878 -2.710 3.908 1.00 0.00 H new ATOM 0 HD11 ILE A 16 9.638 -4.687 0.997 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.330 -4.048 2.022 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.359 -2.932 1.094 1.00 0.00 H new ATOM 240 N GLY A 17 11.002 -1.233 1.024 1.00 0.00 N ATOM 241 CA GLY A 17 11.995 -1.125 -0.041 1.00 0.00 C ATOM 242 C GLY A 17 12.460 0.307 -0.276 1.00 0.00 C ATOM 243 O GLY A 17 13.657 0.552 -0.452 1.00 0.00 O ATOM 0 H GLY A 17 10.060 -1.446 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.856 -1.745 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.574 -1.521 -0.965 1.00 0.00 H new ATOM 247 N LEU A 18 11.500 1.245 -0.277 1.00 0.00 N ATOM 248 CA LEU A 18 11.795 2.665 -0.493 1.00 0.00 C ATOM 249 C LEU A 18 11.062 3.538 0.530 1.00 0.00 C ATOM 250 O LEU A 18 11.748 4.206 1.332 1.00 0.00 O ATOM 251 CB LEU A 18 11.442 3.096 -1.937 1.00 0.00 C ATOM 252 CG LEU A 18 10.024 2.756 -2.431 1.00 0.00 C ATOM 253 CD1 LEU A 18 9.535 3.814 -3.409 1.00 0.00 C ATOM 254 CD2 LEU A 18 9.997 1.381 -3.084 1.00 0.00 C ATOM 255 OXT LEU A 18 9.812 3.539 0.527 1.00 0.00 O1- ATOM 0 H LEU A 18 10.511 1.042 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 18 12.867 2.807 -0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 18 11.580 4.174 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 18 12.159 2.634 -2.615 1.00 0.00 H new ATOM 0 HG LEU A 18 9.356 2.741 -1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.531 3.559 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.515 4.785 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.208 3.857 -4.265 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.986 1.160 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.678 1.369 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.307 0.628 -2.360 1.00 0.00 H new