USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 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 : amide:sc= -3.52! C(o=-3.5!,f=-6.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -2.335 8.665 2.812 1.00 0.00 N ATOM 39 CA PHE A 3 -3.716 8.120 2.859 1.00 0.00 C ATOM 40 C PHE A 3 -3.779 6.683 2.293 1.00 0.00 C ATOM 41 O PHE A 3 -2.747 6.135 1.911 1.00 0.00 O ATOM 42 CB PHE A 3 -4.744 9.055 2.170 1.00 0.00 C ATOM 43 CG PHE A 3 -6.122 9.019 2.781 1.00 0.00 C ATOM 44 CD1 PHE A 3 -6.399 9.718 3.949 1.00 0.00 C ATOM 45 CD2 PHE A 3 -7.141 8.292 2.184 1.00 0.00 C ATOM 46 CE1 PHE A 3 -7.663 9.689 4.506 1.00 0.00 C ATOM 47 CE2 PHE A 3 -8.406 8.260 2.739 1.00 0.00 C ATOM 48 CZ PHE A 3 -8.668 8.959 3.901 1.00 0.00 C ATOM 0 HA PHE A 3 -3.998 8.070 3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.369 10.078 2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -4.819 8.781 1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.618 10.290 4.427 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.943 7.744 1.274 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.866 10.237 5.414 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -9.190 7.688 2.264 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.656 8.935 4.336 1.00 0.00 H new ATOM 58 N PHE A 4 -4.997 6.083 2.209 1.00 0.00 N ATOM 59 CA PHE A 4 -5.171 4.695 1.745 1.00 0.00 C ATOM 60 C PHE A 4 -4.671 4.474 0.305 1.00 0.00 C ATOM 61 O PHE A 4 -3.772 3.652 0.073 1.00 0.00 O ATOM 62 CB PHE A 4 -6.647 4.285 1.857 1.00 0.00 C ATOM 63 CG PHE A 4 -7.128 4.126 3.274 1.00 0.00 C ATOM 64 CD1 PHE A 4 -7.036 2.901 3.918 1.00 0.00 C ATOM 65 CD2 PHE A 4 -7.672 5.200 3.960 1.00 0.00 C ATOM 66 CE1 PHE A 4 -7.478 2.753 5.219 1.00 0.00 C ATOM 67 CE2 PHE A 4 -8.115 5.058 5.261 1.00 0.00 C ATOM 68 CZ PHE A 4 -8.018 3.833 5.891 1.00 0.00 C ATOM 0 H PHE A 4 -5.870 6.547 2.459 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.558 4.067 2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -7.261 5.034 1.357 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.794 3.345 1.326 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.615 2.054 3.397 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.751 6.160 3.472 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.401 1.794 5.710 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.536 5.904 5.784 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.364 3.719 6.908 1.00 0.00 H new ATOM 78 N ALA A 5 -5.237 5.244 -0.645 1.00 0.00 N ATOM 79 CA ALA A 5 -4.901 5.145 -2.079 1.00 0.00 C ATOM 80 C ALA A 5 -3.402 5.296 -2.374 1.00 0.00 C ATOM 81 O ALA A 5 -2.918 4.786 -3.390 1.00 0.00 O ATOM 82 CB ALA A 5 -5.689 6.182 -2.864 1.00 0.00 C ATOM 0 H ALA A 5 -5.941 5.953 -0.439 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.175 4.137 -2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.438 6.105 -3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.756 6.005 -2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.438 7.179 -2.503 1.00 0.00 H new ATOM 88 N GLU A 6 -2.681 5.991 -1.490 1.00 0.00 N ATOM 89 CA GLU A 6 -1.244 6.200 -1.667 1.00 0.00 C ATOM 90 C GLU A 6 -0.426 5.260 -0.779 1.00 0.00 C ATOM 91 O GLU A 6 0.588 4.720 -1.231 1.00 0.00 O ATOM 92 CB GLU A 6 -0.870 7.660 -1.400 1.00 0.00 C ATOM 93 CG GLU A 6 -1.324 8.609 -2.502 1.00 0.00 C ATOM 94 CD GLU A 6 -0.985 10.056 -2.212 1.00 0.00 C ATOM 95 OE1 GLU A 6 -1.801 10.738 -1.557 1.00 0.00 O1- ATOM 96 OE2 GLU A 6 0.098 10.509 -2.640 1.00 0.00 O ATOM 0 H GLU A 6 -3.068 6.417 -0.648 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.003 5.967 -2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.312 7.974 -0.454 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.211 7.736 -1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.859 8.314 -3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.402 8.513 -2.635 1.00 0.00 H new ATOM 103 N ASP A 7 -0.863 5.061 0.482 1.00 0.00 N ATOM 104 CA ASP A 7 -0.156 4.159 1.412 1.00 0.00 C ATOM 105 C ASP A 7 -0.311 2.679 1.006 1.00 0.00 C ATOM 106 O ASP A 7 0.611 1.878 1.210 1.00 0.00 O ATOM 107 CB ASP A 7 -0.658 4.360 2.847 1.00 0.00 C ATOM 108 CG ASP A 7 0.390 4.014 3.892 1.00 0.00 C ATOM 109 OD1 ASP A 7 0.439 2.842 4.319 1.00 0.00 O1- ATOM 110 OD2 ASP A 7 1.160 4.917 4.282 1.00 0.00 O ATOM 0 H ASP A 7 -1.692 5.507 0.875 1.00 0.00 H new ATOM 0 HA ASP A 7 0.903 4.413 1.362 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.966 5.398 2.977 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.542 3.743 3.008 1.00 0.00 H new ATOM 115 N VAL A 8 -1.467 2.335 0.403 1.00 0.00 N ATOM 116 CA VAL A 8 -1.752 0.949 -0.020 1.00 0.00 C ATOM 117 C VAL A 8 -1.089 0.645 -1.376 1.00 0.00 C ATOM 118 O VAL A 8 -0.768 -0.512 -1.666 1.00 0.00 O ATOM 119 CB VAL A 8 -3.289 0.661 -0.082 1.00 0.00 C ATOM 120 CG1 VAL A 8 -3.587 -0.777 -0.512 1.00 0.00 C ATOM 121 CG2 VAL A 8 -3.949 0.930 1.268 1.00 0.00 C ATOM 0 H VAL A 8 -2.216 2.996 0.198 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.326 0.287 0.734 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.703 1.336 -0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.666 -0.932 -0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.168 -0.955 -1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.140 -1.470 0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.017 0.722 1.199 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.503 0.286 2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.799 1.974 1.545 1.00 0.00 H new ATOM 131 N GLY A 9 -0.886 1.692 -2.194 1.00 0.00 N ATOM 132 CA GLY A 9 -0.245 1.536 -3.501 1.00 0.00 C ATOM 133 C GLY A 9 1.245 1.215 -3.401 1.00 0.00 C ATOM 134 O GLY A 9 1.874 0.851 -4.399 1.00 0.00 O ATOM 0 H GLY A 9 -1.157 2.650 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.746 0.740 -4.053 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.376 2.453 -4.075 1.00 0.00 H new ATOM 138 N SER A 10 1.796 1.355 -2.187 1.00 0.00 N ATOM 139 CA SER A 10 3.206 1.083 -1.921 1.00 0.00 C ATOM 140 C SER A 10 3.360 0.127 -0.728 1.00 0.00 C ATOM 141 O SER A 10 4.132 -0.847 -0.786 1.00 0.00 O ATOM 142 CB SER A 10 3.950 2.399 -1.654 1.00 0.00 C ATOM 143 OG SER A 10 3.935 3.234 -2.800 1.00 0.00 O ATOM 0 H SER A 10 1.273 1.660 -1.366 1.00 0.00 H new ATOM 0 HA SER A 10 3.640 0.602 -2.798 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.487 2.919 -0.815 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.980 2.187 -1.368 1.00 0.00 H new ATOM 0 HG SER A 10 4.414 4.067 -2.604 1.00 0.00 H new ATOM 149 N ASN A 11 2.612 0.427 0.365 1.00 0.00 N ATOM 150 CA ASN A 11 2.597 -0.369 1.616 1.00 0.00 C ATOM 151 C ASN A 11 4.000 -0.781 2.104 1.00 0.00 C ATOM 152 O ASN A 11 5.013 -0.279 1.600 1.00 0.00 O ATOM 153 CB ASN A 11 1.693 -1.606 1.446 1.00 0.00 C ATOM 154 CG ASN A 11 0.462 -1.549 2.332 1.00 0.00 C ATOM 155 OD1 ASN A 11 -0.583 -1.039 1.930 1.00 0.00 O ATOM 156 ND2 ASN A 11 0.583 -2.074 3.545 1.00 0.00 N ATOM 0 H ASN A 11 1.995 1.239 0.401 1.00 0.00 H new ATOM 0 HA ASN A 11 2.191 0.280 2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.384 -1.686 0.404 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.264 -2.505 1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.210 -2.065 4.186 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.469 -2.487 3.836 1.00 0.00 H new ATOM 163 N LYS A 12 4.032 -1.692 3.102 1.00 0.00 N ATOM 164 CA LYS A 12 5.278 -2.208 3.692 1.00 0.00 C ATOM 165 C LYS A 12 6.270 -2.660 2.603 1.00 0.00 C ATOM 166 O LYS A 12 7.454 -2.283 2.627 1.00 0.00 O ATOM 167 CB LYS A 12 4.951 -3.381 4.631 1.00 0.00 C ATOM 168 CG LYS A 12 5.923 -3.540 5.794 1.00 0.00 C ATOM 169 CD LYS A 12 5.514 -4.686 6.709 1.00 0.00 C ATOM 170 CE LYS A 12 6.475 -4.844 7.880 1.00 0.00 C ATOM 171 NZ LYS A 12 6.306 -3.766 8.897 1.00 0.00 N1+ ATOM 0 H LYS A 12 3.190 -2.088 3.519 1.00 0.00 H new ATOM 0 HA LYS A 12 5.751 -1.405 4.258 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.945 -3.244 5.029 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.941 -4.304 4.051 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.927 -3.721 5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.963 -2.613 6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.507 -4.508 7.086 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.481 -5.614 6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.315 -5.814 8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.500 -4.835 7.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.980 -3.914 9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.484 -2.841 8.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.336 -3.790 9.270 1.00 0.00 H new ATOM 185 N GLY A 13 5.733 -3.414 1.620 1.00 0.00 N ATOM 186 CA GLY A 13 6.515 -3.949 0.507 1.00 0.00 C ATOM 187 C GLY A 13 7.313 -2.904 -0.255 1.00 0.00 C ATOM 188 O GLY A 13 8.498 -3.117 -0.525 1.00 0.00 O ATOM 0 H GLY A 13 4.745 -3.664 1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.201 -4.705 0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.841 -4.452 -0.187 1.00 0.00 H new ATOM 192 N ALA A 14 6.672 -1.775 -0.606 1.00 0.00 N ATOM 193 CA ALA A 14 7.371 -0.714 -1.331 1.00 0.00 C ATOM 194 C ALA A 14 8.048 0.275 -0.376 1.00 0.00 C ATOM 195 O ALA A 14 9.195 0.678 -0.619 1.00 0.00 O ATOM 196 CB ALA A 14 6.429 0.013 -2.272 1.00 0.00 C ATOM 0 H ALA A 14 5.692 -1.581 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 14 8.153 -1.189 -1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.974 0.797 -2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.020 -0.693 -2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.615 0.459 -1.700 1.00 0.00 H new ATOM 202 N ILE A 15 7.355 0.647 0.727 1.00 0.00 N ATOM 203 CA ILE A 15 7.917 1.601 1.705 1.00 0.00 C ATOM 204 C ILE A 15 9.190 1.043 2.393 1.00 0.00 C ATOM 205 O ILE A 15 10.072 1.817 2.775 1.00 0.00 O ATOM 206 CB ILE A 15 6.843 2.073 2.747 1.00 0.00 C ATOM 207 CG1 ILE A 15 7.278 3.379 3.440 1.00 0.00 C ATOM 208 CG2 ILE A 15 6.541 0.998 3.792 1.00 0.00 C ATOM 209 CD1 ILE A 15 6.177 4.417 3.528 1.00 0.00 C ATOM 0 H ILE A 15 6.422 0.306 0.957 1.00 0.00 H new ATOM 0 HA ILE A 15 8.223 2.485 1.146 1.00 0.00 H new ATOM 0 HB ILE A 15 5.926 2.259 2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.628 3.147 4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.123 3.804 2.898 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.792 1.370 4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.162 0.105 3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.454 0.752 4.335 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.556 5.308 4.027 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.842 4.678 2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.339 4.012 4.096 1.00 0.00 H new ATOM 221 N ILE A 16 9.271 -0.294 2.545 1.00 0.00 N ATOM 222 CA ILE A 16 10.452 -0.931 3.146 1.00 0.00 C ATOM 223 C ILE A 16 11.446 -1.318 2.040 1.00 0.00 C ATOM 224 O ILE A 16 12.663 -1.233 2.231 1.00 0.00 O ATOM 225 CB ILE A 16 10.057 -2.164 4.037 1.00 0.00 C ATOM 226 CG1 ILE A 16 9.852 -1.741 5.503 1.00 0.00 C ATOM 227 CG2 ILE A 16 11.090 -3.292 3.978 1.00 0.00 C ATOM 228 CD1 ILE A 16 8.539 -1.037 5.781 1.00 0.00 C ATOM 0 H ILE A 16 8.539 -0.945 2.262 1.00 0.00 H new ATOM 0 HA ILE A 16 10.935 -0.216 3.812 1.00 0.00 H new ATOM 0 HB ILE A 16 9.121 -2.544 3.628 1.00 0.00 H new ATOM 0 HG12 ILE A 16 9.914 -2.627 6.135 1.00 0.00 H new ATOM 0 HG13 ILE A 16 10.670 -1.083 5.795 1.00 0.00 H new ATOM 0 HG21 ILE A 16 10.765 -4.117 4.612 1.00 0.00 H new ATOM 0 HG22 ILE A 16 11.189 -3.642 2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 16 12.053 -2.922 4.329 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.482 -0.777 6.838 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.478 -0.130 5.180 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.711 -1.698 5.525 1.00 0.00 H new ATOM 240 N GLY A 17 10.904 -1.745 0.887 1.00 0.00 N ATOM 241 CA GLY A 17 11.724 -2.129 -0.261 1.00 0.00 C ATOM 242 C GLY A 17 12.407 -0.945 -0.942 1.00 0.00 C ATOM 243 O GLY A 17 13.484 -1.102 -1.523 1.00 0.00 O ATOM 0 H GLY A 17 9.900 -1.831 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.484 -2.838 0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.098 -2.645 -0.989 1.00 0.00 H new ATOM 247 N LEU A 18 11.773 0.235 -0.864 1.00 0.00 N ATOM 248 CA LEU A 18 12.314 1.451 -1.474 1.00 0.00 C ATOM 249 C LEU A 18 12.593 2.511 -0.408 1.00 0.00 C ATOM 250 O LEU A 18 13.770 2.906 -0.265 1.00 0.00 O ATOM 251 CB LEU A 18 11.342 2.011 -2.543 1.00 0.00 C ATOM 252 CG LEU A 18 11.238 1.256 -3.897 1.00 0.00 C ATOM 253 CD1 LEU A 18 12.594 1.124 -4.590 1.00 0.00 C ATOM 254 CD2 LEU A 18 10.585 -0.115 -3.731 1.00 0.00 C ATOM 255 OXT LEU A 18 11.637 2.932 0.280 1.00 0.00 O1- ATOM 0 H LEU A 18 10.884 0.369 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 18 13.253 1.193 -1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.345 2.047 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 18 11.634 3.039 -2.755 1.00 0.00 H new ATOM 0 HG LEU A 18 10.597 1.862 -4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.471 0.590 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.000 2.116 -4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.279 0.572 -3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.530 -0.612 -4.700 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.179 -0.720 -3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.579 0.007 -3.329 1.00 0.00 H new