USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 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 1 MET CE :methyl -159:sc= -0.16 (180deg=-0.698) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.0192 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -67:sc= 0.538 USER MOD Single : A 7 GLN : amide:sc= -0.736 K(o=-0.74,f=-0.17) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.021 1.322 -7.703 1.00 0.00 N ATOM 8 CA MET A 1 9.366 1.442 -7.152 1.00 0.00 C ATOM 9 C MET A 1 9.340 1.360 -5.629 1.00 0.00 C ATOM 10 O MET A 1 8.425 1.874 -4.986 1.00 0.00 O ATOM 11 CB MET A 1 10.003 2.762 -7.593 1.00 0.00 C ATOM 12 CG MET A 1 11.422 2.955 -7.081 1.00 0.00 C ATOM 13 SD MET A 1 12.138 4.531 -7.590 1.00 0.00 S ATOM 14 CE MET A 1 12.105 4.361 -9.372 1.00 0.00 C ATOM 0 H1 MET A 1 7.910 1.986 -8.496 1.00 0.00 H new ATOM 0 H2 MET A 1 7.870 0.350 -8.041 1.00 0.00 H new ATOM 0 H3 MET A 1 7.323 1.544 -6.965 1.00 0.00 H new ATOM 0 HA MET A 1 9.963 0.613 -7.532 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.010 2.806 -8.682 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.384 3.589 -7.244 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.422 2.895 -5.993 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.049 2.141 -7.445 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.826 5.047 -9.816 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.363 3.338 -9.645 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.106 4.594 -9.741 1.00 0.00 H new ATOM 24 N ASP A 2 10.351 0.710 -5.059 1.00 0.00 N ATOM 25 CA ASP A 2 10.446 0.560 -3.611 1.00 0.00 C ATOM 26 C ASP A 2 11.904 0.517 -3.173 1.00 0.00 C ATOM 27 O ASP A 2 12.705 -0.227 -3.739 1.00 0.00 O ATOM 28 CB ASP A 2 9.727 -0.712 -3.159 1.00 0.00 C ATOM 29 CG ASP A 2 8.245 -0.685 -3.477 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.464 -0.211 -2.626 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.866 -1.138 -4.577 1.00 0.00 O ATOM 0 H ASP A 2 11.116 0.279 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 2 9.966 1.421 -3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.184 -1.575 -3.643 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.863 -0.840 -2.085 1.00 0.00 H new ATOM 36 N TRP A 3 12.243 1.320 -2.166 1.00 0.00 N ATOM 37 CA TRP A 3 13.612 1.377 -1.658 1.00 0.00 C ATOM 38 C TRP A 3 14.567 1.845 -2.743 1.00 0.00 C ATOM 39 O TRP A 3 14.213 1.897 -3.922 1.00 0.00 O ATOM 40 CB TRP A 3 14.056 -0.001 -1.157 1.00 0.00 C ATOM 41 CG TRP A 3 15.474 -0.047 -0.654 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.508 -0.802 -1.131 1.00 0.00 C ATOM 43 CD2 TRP A 3 16.006 0.709 0.424 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.647 -0.561 -0.399 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.361 0.369 0.564 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.452 1.639 1.280 1.00 0.00 C ATOM 47 CZ2 TRP A 3 18.173 0.940 1.541 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.248 2.213 2.253 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.599 1.861 2.378 1.00 0.00 C ATOM 0 H TRP A 3 11.589 1.939 -1.687 1.00 0.00 H new ATOM 0 HA TRP A 3 13.633 2.087 -0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.388 -0.317 -0.356 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.946 -0.722 -1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.441 -1.488 -1.962 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.554 -1.002 -0.549 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.411 1.914 1.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.214 0.668 1.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.823 2.943 2.926 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.198 2.324 3.148 1.00 0.00 H new ATOM 60 N GLY A 4 15.778 2.195 -2.337 1.00 0.00 N ATOM 61 CA GLY A 4 16.777 2.618 -3.286 1.00 0.00 C ATOM 62 C GLY A 4 17.004 1.560 -4.353 1.00 0.00 C ATOM 63 O GLY A 4 17.576 1.835 -5.407 1.00 0.00 O ATOM 0 H GLY A 4 16.084 2.192 -1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.464 3.551 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.713 2.821 -2.766 1.00 0.00 H new ATOM 67 N THR A 5 16.536 0.344 -4.060 1.00 0.00 N ATOM 68 CA THR A 5 16.654 -0.797 -4.966 1.00 0.00 C ATOM 69 C THR A 5 16.131 -2.066 -4.289 1.00 0.00 C ATOM 70 O THR A 5 16.897 -2.965 -3.941 1.00 0.00 O ATOM 71 CB THR A 5 18.111 -1.021 -5.425 1.00 0.00 C ATOM 72 OG1 THR A 5 18.218 -2.260 -6.136 1.00 0.00 O ATOM 73 CG2 THR A 5 19.063 -1.026 -4.237 1.00 0.00 C ATOM 0 H THR A 5 16.063 0.124 -3.183 1.00 0.00 H new ATOM 0 HA THR A 5 16.053 -0.574 -5.848 1.00 0.00 H new ATOM 0 HB THR A 5 18.388 -0.199 -6.086 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.058 -3.005 -5.520 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.082 -1.186 -4.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.003 -0.069 -3.719 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.786 -1.827 -3.552 1.00 0.00 H new ATOM 81 N LEU A 6 14.814 -2.123 -4.101 1.00 0.00 N ATOM 82 CA LEU A 6 14.170 -3.260 -3.446 1.00 0.00 C ATOM 83 C LEU A 6 12.743 -3.420 -3.947 1.00 0.00 C ATOM 84 O LEU A 6 12.368 -2.856 -4.975 1.00 0.00 O ATOM 85 CB LEU A 6 14.142 -3.018 -1.939 1.00 0.00 C ATOM 86 CG LEU A 6 14.066 -4.250 -1.044 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.341 -4.375 -0.225 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.858 -4.152 -0.128 1.00 0.00 C ATOM 0 H LEU A 6 14.168 -1.390 -4.395 1.00 0.00 H new ATOM 0 HA LEU A 6 14.732 -4.165 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.037 -2.457 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.286 -2.381 -1.713 1.00 0.00 H new ATOM 0 HG LEU A 6 13.961 -5.138 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.279 -5.257 0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.196 -4.470 -0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.463 -3.487 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.811 -5.036 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.945 -3.261 0.494 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.950 -4.088 -0.728 1.00 0.00 H new ATOM 100 N GLN A 7 11.950 -4.192 -3.214 1.00 0.00 N ATOM 101 CA GLN A 7 10.564 -4.402 -3.567 1.00 0.00 C ATOM 102 C GLN A 7 9.709 -4.517 -2.311 1.00 0.00 C ATOM 103 O GLN A 7 8.808 -3.706 -2.094 1.00 0.00 O ATOM 104 CB GLN A 7 10.428 -5.647 -4.450 1.00 0.00 C ATOM 105 CG GLN A 7 9.105 -6.374 -4.297 1.00 0.00 C ATOM 106 CD GLN A 7 7.936 -5.599 -4.875 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.636 -5.704 -6.065 1.00 0.00 O ATOM 108 NE2 GLN A 7 7.260 -4.826 -4.034 1.00 0.00 N ATOM 0 H GLN A 7 12.250 -4.681 -2.371 1.00 0.00 H new ATOM 0 HA GLN A 7 10.207 -3.544 -4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.551 -5.355 -5.493 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.239 -6.337 -4.214 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.170 -7.344 -4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.921 -6.565 -3.240 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.542 -4.768 -3.056 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.458 -4.290 -4.366 1.00 0.00 H new ATOM 117 N THR A 8 9.991 -5.520 -1.481 1.00 0.00 N ATOM 118 CA THR A 8 9.238 -5.704 -0.248 1.00 0.00 C ATOM 119 C THR A 8 9.417 -4.501 0.655 1.00 0.00 C ATOM 120 O THR A 8 10.322 -4.449 1.489 1.00 0.00 O ATOM 121 CB THR A 8 9.644 -6.991 0.498 1.00 0.00 C ATOM 122 OG1 THR A 8 9.086 -6.991 1.817 1.00 0.00 O ATOM 123 CG2 THR A 8 11.158 -7.123 0.580 1.00 0.00 C ATOM 0 H THR A 8 10.727 -6.208 -1.639 1.00 0.00 H new ATOM 0 HA THR A 8 8.187 -5.804 -0.521 1.00 0.00 H new ATOM 0 HB THR A 8 9.255 -7.842 -0.061 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.348 -7.813 2.283 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.415 -8.039 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.575 -7.158 -0.426 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.569 -6.267 1.114 1.00 0.00 H new ATOM 131 N ILE A 9 8.532 -3.537 0.474 1.00 0.00 N ATOM 132 CA ILE A 9 8.580 -2.297 1.216 1.00 0.00 C ATOM 133 C ILE A 9 7.204 -1.652 1.288 1.00 0.00 C ATOM 134 O ILE A 9 6.799 -1.126 2.325 1.00 0.00 O ATOM 135 CB ILE A 9 9.580 -1.354 0.525 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.964 -1.483 1.163 1.00 0.00 C ATOM 137 CG2 ILE A 9 9.100 0.091 0.538 1.00 0.00 C ATOM 138 CD1 ILE A 9 11.022 -1.025 2.606 1.00 0.00 C ATOM 0 H ILE A 9 7.762 -3.595 -0.192 1.00 0.00 H new ATOM 0 HA ILE A 9 8.901 -2.497 2.238 1.00 0.00 H new ATOM 0 HB ILE A 9 9.652 -1.655 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.282 -2.524 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.678 -0.902 0.579 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.835 0.723 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.146 0.162 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.974 0.423 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.036 -1.148 2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.737 0.025 2.666 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.335 -1.622 3.205 1.00 0.00 H new ATOM 150 N LEU A 10 6.499 -1.702 0.173 1.00 0.00 N ATOM 151 CA LEU A 10 5.167 -1.128 0.077 1.00 0.00 C ATOM 152 C LEU A 10 4.397 -1.742 -1.089 1.00 0.00 C ATOM 153 O LEU A 10 4.910 -1.833 -2.204 1.00 0.00 O ATOM 154 CB LEU A 10 5.273 0.383 -0.094 1.00 0.00 C ATOM 155 CG LEU A 10 4.049 1.052 -0.712 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.525 2.142 0.205 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.396 1.608 -2.082 1.00 0.00 C ATOM 0 H LEU A 10 6.830 -2.139 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 10 4.622 -1.348 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.459 0.831 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.141 0.603 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 10 3.261 0.309 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.652 2.611 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.246 1.707 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.301 2.892 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.516 2.084 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.195 2.343 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.726 0.797 -2.731 1.00 0.00 H new ATOM 169 N GLY A 11 3.164 -2.160 -0.822 1.00 0.00 N ATOM 170 CA GLY A 11 2.344 -2.758 -1.860 1.00 0.00 C ATOM 171 C GLY A 11 0.889 -2.346 -1.757 1.00 0.00 C ATOM 172 O GLY A 11 0.004 -3.045 -2.250 1.00 0.00 O ATOM 0 H GLY A 11 2.718 -2.096 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.732 -2.470 -2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.417 -3.844 -1.796 1.00 0.00 H new ATOM 176 N ARG A 12 0.645 -1.208 -1.114 1.00 0.00 N ATOM 177 CA ARG A 12 -0.710 -0.693 -0.943 1.00 0.00 C ATOM 178 C ARG A 12 -1.593 -1.715 -0.229 1.00 0.00 C ATOM 179 O ARG A 12 -2.820 -1.663 -0.316 1.00 0.00 O ATOM 180 CB ARG A 12 -1.314 -0.330 -2.304 1.00 0.00 C ATOM 181 CG ARG A 12 -2.536 0.573 -2.215 1.00 0.00 C ATOM 182 CD ARG A 12 -2.186 1.932 -1.631 1.00 0.00 C ATOM 183 NE ARG A 12 -1.175 2.626 -2.425 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.631 3.788 -2.076 1.00 0.00 C ATOM 185 NH1 ARG A 12 -0.999 4.385 -0.950 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.282 4.354 -2.853 1.00 0.00 N ATOM 0 H ARG A 12 1.371 -0.623 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.660 0.205 -0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.553 0.164 -2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.589 -1.247 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.966 0.703 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.297 0.096 -1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.086 2.545 -1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.822 1.805 -0.611 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.869 2.194 -3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.701 3.953 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.580 5.276 -0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.568 3.898 -3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.699 5.245 -2.584 1.00 0.00 H new