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= 0.0119 F(o=-1.9,f=0.012) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -6.849 4.553 4.434 1.00 0.00 N ATOM 39 CA PHE A 3 -5.382 4.459 4.390 1.00 0.00 C ATOM 40 C PHE A 3 -4.914 3.520 3.273 1.00 0.00 C ATOM 41 O PHE A 3 -4.134 3.925 2.404 1.00 0.00 O ATOM 42 CB PHE A 3 -4.814 3.986 5.744 1.00 0.00 C ATOM 43 CG PHE A 3 -4.951 4.993 6.854 1.00 0.00 C ATOM 44 CD1 PHE A 3 -3.995 5.981 7.034 1.00 0.00 C ATOM 45 CD2 PHE A 3 -6.033 4.947 7.719 1.00 0.00 C ATOM 46 CE1 PHE A 3 -4.118 6.906 8.054 1.00 0.00 C ATOM 47 CE2 PHE A 3 -6.160 5.869 8.741 1.00 0.00 C ATOM 48 CZ PHE A 3 -5.201 6.849 8.909 1.00 0.00 C ATOM 0 HA PHE A 3 -5.003 5.459 4.181 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -5.321 3.067 6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.759 3.742 5.618 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.145 6.028 6.370 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.785 4.182 7.593 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.368 7.672 8.182 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.008 5.823 9.408 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.298 7.569 9.708 1.00 0.00 H new ATOM 58 N PHE A 4 -5.417 2.270 3.281 1.00 0.00 N ATOM 59 CA PHE A 4 -5.029 1.257 2.280 1.00 0.00 C ATOM 60 C PHE A 4 -5.419 1.666 0.851 1.00 0.00 C ATOM 61 O PHE A 4 -4.595 1.575 -0.064 1.00 0.00 O ATOM 62 CB PHE A 4 -5.614 -0.129 2.632 1.00 0.00 C ATOM 63 CG PHE A 4 -7.109 -0.169 2.843 1.00 0.00 C ATOM 64 CD1 PHE A 4 -7.650 0.037 4.101 1.00 0.00 C ATOM 65 CD2 PHE A 4 -7.964 -0.423 1.782 1.00 0.00 C ATOM 66 CE1 PHE A 4 -9.018 -0.008 4.296 1.00 0.00 C ATOM 67 CE2 PHE A 4 -9.332 -0.466 1.972 1.00 0.00 C ATOM 68 CZ PHE A 4 -9.859 -0.259 3.231 1.00 0.00 C ATOM 0 H PHE A 4 -6.093 1.938 3.969 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.941 1.190 2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.359 -0.825 1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.127 -0.490 3.538 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.997 0.235 4.938 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.556 -0.589 0.796 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -9.428 0.153 5.282 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.988 -0.661 1.137 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.928 -0.293 3.382 1.00 0.00 H new ATOM 78 N ALA A 5 -6.662 2.159 0.687 1.00 0.00 N ATOM 79 CA ALA A 5 -7.198 2.589 -0.622 1.00 0.00 C ATOM 80 C ALA A 5 -6.284 3.594 -1.336 1.00 0.00 C ATOM 81 O ALA A 5 -6.254 3.644 -2.570 1.00 0.00 O ATOM 82 CB ALA A 5 -8.587 3.181 -0.444 1.00 0.00 C ATOM 0 H ALA A 5 -7.323 2.271 1.456 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.250 1.703 -1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.975 3.496 -1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.250 2.430 -0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.533 4.042 0.222 1.00 0.00 H new ATOM 88 N GLU A 6 -5.552 4.387 -0.547 1.00 0.00 N ATOM 89 CA GLU A 6 -4.615 5.374 -1.082 1.00 0.00 C ATOM 90 C GLU A 6 -3.177 4.842 -1.019 1.00 0.00 C ATOM 91 O GLU A 6 -2.394 5.048 -1.951 1.00 0.00 O ATOM 92 CB GLU A 6 -4.738 6.729 -0.344 1.00 0.00 C ATOM 93 CG GLU A 6 -4.672 6.655 1.183 1.00 0.00 C ATOM 94 CD GLU A 6 -4.827 8.012 1.840 1.00 0.00 C ATOM 95 OE1 GLU A 6 -3.801 8.695 2.043 1.00 0.00 O1- ATOM 96 OE2 GLU A 6 -5.976 8.394 2.153 1.00 0.00 O ATOM 0 H GLU A 6 -5.593 4.362 0.472 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.871 5.547 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.942 7.387 -0.693 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.683 7.193 -0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.455 5.989 1.545 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.719 6.218 1.481 1.00 0.00 H new ATOM 103 N ASP A 7 -2.843 4.158 0.092 1.00 0.00 N ATOM 104 CA ASP A 7 -1.501 3.584 0.295 1.00 0.00 C ATOM 105 C ASP A 7 -1.211 2.369 -0.609 1.00 0.00 C ATOM 106 O ASP A 7 -0.047 1.989 -0.764 1.00 0.00 O ATOM 107 CB ASP A 7 -1.302 3.195 1.761 1.00 0.00 C ATOM 108 CG ASP A 7 -0.961 4.388 2.635 1.00 0.00 C ATOM 109 OD1 ASP A 7 0.236 4.735 2.725 1.00 0.00 O1- ATOM 110 OD2 ASP A 7 -1.889 4.976 3.229 1.00 0.00 O ATOM 0 H ASP A 7 -3.487 3.990 0.865 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.793 4.364 0.015 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.210 2.722 2.135 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.504 2.456 1.833 1.00 0.00 H new ATOM 115 N VAL A 8 -2.265 1.770 -1.211 1.00 0.00 N ATOM 116 CA VAL A 8 -2.117 0.583 -2.100 1.00 0.00 C ATOM 117 C VAL A 8 -1.134 0.794 -3.268 1.00 0.00 C ATOM 118 O VAL A 8 -0.671 -0.182 -3.867 1.00 0.00 O ATOM 119 CB VAL A 8 -3.471 0.087 -2.687 1.00 0.00 C ATOM 120 CG1 VAL A 8 -4.167 -0.847 -1.711 1.00 0.00 C ATOM 121 CG2 VAL A 8 -4.396 1.243 -3.077 1.00 0.00 C ATOM 0 H VAL A 8 -3.229 2.086 -1.100 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.708 -0.177 -1.434 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.241 -0.461 -3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.111 -1.183 -2.139 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.530 -1.710 -1.516 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.360 -0.319 -0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.327 0.844 -3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.613 1.849 -2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.908 1.861 -3.831 1.00 0.00 H new ATOM 131 N GLY A 9 -0.823 2.062 -3.582 1.00 0.00 N ATOM 132 CA GLY A 9 0.105 2.380 -4.669 1.00 0.00 C ATOM 133 C GLY A 9 1.554 2.011 -4.352 1.00 0.00 C ATOM 134 O GLY A 9 2.350 1.778 -5.266 1.00 0.00 O ATOM 0 H GLY A 9 -1.201 2.877 -3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.208 1.854 -5.571 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.048 3.447 -4.886 1.00 0.00 H new ATOM 138 N SER A 10 1.881 1.962 -3.052 1.00 0.00 N ATOM 139 CA SER A 10 3.228 1.616 -2.585 1.00 0.00 C ATOM 140 C SER A 10 3.157 0.727 -1.333 1.00 0.00 C ATOM 141 O SER A 10 3.847 -0.303 -1.242 1.00 0.00 O ATOM 142 CB SER A 10 4.027 2.896 -2.287 1.00 0.00 C ATOM 143 OG SER A 10 4.255 3.643 -3.471 1.00 0.00 O ATOM 0 H SER A 10 1.221 2.160 -2.300 1.00 0.00 H new ATOM 0 HA SER A 10 3.735 1.058 -3.372 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.484 3.508 -1.566 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.981 2.635 -1.829 1.00 0.00 H new ATOM 0 HG SER A 10 4.763 4.452 -3.254 1.00 0.00 H new ATOM 149 N ASN A 11 2.298 1.142 -0.374 1.00 0.00 N ATOM 150 CA ASN A 11 2.058 0.447 0.918 1.00 0.00 C ATOM 151 C ASN A 11 3.340 -0.106 1.584 1.00 0.00 C ATOM 152 O ASN A 11 4.461 0.242 1.180 1.00 0.00 O ATOM 153 CB ASN A 11 0.972 -0.651 0.757 1.00 0.00 C ATOM 154 CG ASN A 11 1.333 -1.750 -0.235 1.00 0.00 C ATOM 155 OD1 ASN A 11 1.968 -2.807 0.260 1.00 0.00 O flip ATOM 156 ND2 ASN A 11 1.045 -1.646 -1.427 1.00 0.00 N flip ATOM 0 H ASN A 11 1.738 1.988 -0.476 1.00 0.00 H new ATOM 0 HA ASN A 11 1.688 1.206 1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.783 -1.104 1.730 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.042 -0.181 0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.557 -0.816 -1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.295 -2.390 -2.079 1.00 0.00 H new ATOM 163 N LYS A 12 3.149 -0.957 2.619 1.00 0.00 N ATOM 164 CA LYS A 12 4.250 -1.582 3.369 1.00 0.00 C ATOM 165 C LYS A 12 5.305 -2.175 2.423 1.00 0.00 C ATOM 166 O LYS A 12 6.505 -1.901 2.568 1.00 0.00 O ATOM 167 CB LYS A 12 3.695 -2.676 4.300 1.00 0.00 C ATOM 168 CG LYS A 12 4.460 -2.830 5.615 1.00 0.00 C ATOM 169 CD LYS A 12 3.958 -1.861 6.680 1.00 0.00 C ATOM 170 CE LYS A 12 4.743 -1.998 7.975 1.00 0.00 C ATOM 171 NZ LYS A 12 4.287 -1.023 9.004 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.224 -1.226 2.954 1.00 0.00 H new ATOM 0 HA LYS A 12 4.734 -0.810 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.652 -2.452 4.524 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.710 -3.629 3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.358 -3.853 5.977 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.522 -2.659 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.040 -0.839 6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.901 -2.047 6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.634 -3.012 8.361 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.804 -1.846 7.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.846 -1.148 9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.415 -0.055 8.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.281 -1.184 9.214 1.00 0.00 H new ATOM 185 N GLY A 13 4.814 -2.923 1.412 1.00 0.00 N ATOM 186 CA GLY A 13 5.666 -3.580 0.419 1.00 0.00 C ATOM 187 C GLY A 13 6.667 -2.656 -0.256 1.00 0.00 C ATOM 188 O GLY A 13 7.837 -3.026 -0.404 1.00 0.00 O ATOM 0 H GLY A 13 3.817 -3.083 1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.208 -4.392 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.032 -4.030 -0.345 1.00 0.00 H new ATOM 192 N ALA A 14 6.219 -1.459 -0.670 1.00 0.00 N ATOM 193 CA ALA A 14 7.120 -0.505 -1.316 1.00 0.00 C ATOM 194 C ALA A 14 7.793 0.421 -0.299 1.00 0.00 C ATOM 195 O ALA A 14 8.999 0.689 -0.417 1.00 0.00 O ATOM 196 CB ALA A 14 6.393 0.307 -2.373 1.00 0.00 C ATOM 0 H ALA A 14 5.256 -1.138 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 14 7.902 -1.086 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.088 1.007 -2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.992 -0.362 -3.134 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.576 0.860 -1.909 1.00 0.00 H new ATOM 202 N ILE A 15 7.031 0.893 0.718 1.00 0.00 N ATOM 203 CA ILE A 15 7.603 1.802 1.739 1.00 0.00 C ATOM 204 C ILE A 15 8.681 1.112 2.600 1.00 0.00 C ATOM 205 O ILE A 15 9.575 1.788 3.117 1.00 0.00 O ATOM 206 CB ILE A 15 6.536 2.485 2.656 1.00 0.00 C ATOM 207 CG1 ILE A 15 5.751 1.464 3.500 1.00 0.00 C ATOM 208 CG2 ILE A 15 5.583 3.337 1.818 1.00 0.00 C ATOM 209 CD1 ILE A 15 5.348 1.973 4.872 1.00 0.00 C ATOM 0 H ILE A 15 6.045 0.667 0.851 1.00 0.00 H new ATOM 0 HA ILE A 15 8.073 2.596 1.159 1.00 0.00 H new ATOM 0 HB ILE A 15 7.072 3.129 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.854 1.172 2.955 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.357 0.566 3.621 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.846 3.806 2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.149 4.108 1.295 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.074 2.705 1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.800 1.194 5.402 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.241 2.238 5.438 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.714 2.853 4.762 1.00 0.00 H new ATOM 221 N ILE A 16 8.592 -0.228 2.750 1.00 0.00 N ATOM 222 CA ILE A 16 9.596 -0.972 3.523 1.00 0.00 C ATOM 223 C ILE A 16 10.778 -1.367 2.612 1.00 0.00 C ATOM 224 O ILE A 16 11.937 -1.334 3.037 1.00 0.00 O ATOM 225 CB ILE A 16 8.976 -2.214 4.266 1.00 0.00 C ATOM 226 CG1 ILE A 16 9.800 -2.571 5.515 1.00 0.00 C ATOM 227 CG2 ILE A 16 8.831 -3.447 3.368 1.00 0.00 C ATOM 228 CD1 ILE A 16 9.402 -1.796 6.757 1.00 0.00 C ATOM 0 H ILE A 16 7.849 -0.802 2.353 1.00 0.00 H new ATOM 0 HA ILE A 16 9.975 -0.317 4.307 1.00 0.00 H new ATOM 0 HB ILE A 16 7.970 -1.915 4.562 1.00 0.00 H new ATOM 0 HG12 ILE A 16 9.695 -3.637 5.715 1.00 0.00 H new ATOM 0 HG13 ILE A 16 10.854 -2.388 5.307 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.398 -4.266 3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.180 -3.210 2.526 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.812 -3.743 2.996 1.00 0.00 H new ATOM 0 HD11 ILE A 16 10.028 -2.104 7.594 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.534 -0.729 6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.357 -1.998 6.992 1.00 0.00 H new ATOM 240 N GLY A 17 10.453 -1.737 1.359 1.00 0.00 N ATOM 241 CA GLY A 17 11.459 -2.115 0.369 1.00 0.00 C ATOM 242 C GLY A 17 12.282 -0.933 -0.133 1.00 0.00 C ATOM 243 O GLY A 17 13.484 -1.072 -0.375 1.00 0.00 O ATOM 0 H GLY A 17 9.494 -1.780 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.128 -2.856 0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.965 -2.591 -0.478 1.00 0.00 H new ATOM 247 N LEU A 18 11.619 0.239 -0.283 1.00 0.00 N ATOM 248 CA LEU A 18 12.255 1.490 -0.766 1.00 0.00 C ATOM 249 C LEU A 18 12.769 1.344 -2.208 1.00 0.00 C ATOM 250 O LEU A 18 12.213 2.020 -3.100 1.00 0.00 O ATOM 251 CB LEU A 18 13.398 1.947 0.176 1.00 0.00 C ATOM 252 CG LEU A 18 13.766 3.440 0.111 1.00 0.00 C ATOM 253 CD1 LEU A 18 12.846 4.267 1.002 1.00 0.00 C ATOM 254 CD2 LEU A 18 15.220 3.645 0.510 1.00 0.00 C ATOM 255 OXT LEU A 18 13.710 0.551 -2.432 1.00 0.00 O1- ATOM 0 H LEU A 18 10.627 0.344 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 18 11.484 2.261 -0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.116 1.706 1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.289 1.363 -0.055 1.00 0.00 H new ATOM 0 HG LEU A 18 13.635 3.779 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.127 5.318 0.939 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.814 4.146 0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.938 3.929 2.034 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.465 4.706 0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 18 15.372 3.286 1.528 1.00 0.00 H new ATOM 0 HD23 LEU A 18 15.866 3.090 -0.171 1.00 0.00 H new