USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 44 THR OG1 : rot -128:sc= 1.92 USER MOD Set 1.2: A 53 THR OG1 : rot 72:sc= 0.855 USER MOD Set 1.3: A 55 THR OG1 : rot -150:sc= 1 USER MOD Single : A 49 THR OG1 : rot -20:sc= 0.637 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 42 -3.289 11.747 0.321 1.00 0.00 N ATOM 11 CA GLU A 42 -3.522 10.776 1.392 1.00 0.00 C ATOM 12 C GLU A 42 -2.774 9.453 1.156 1.00 0.00 C ATOM 13 O GLU A 42 -2.269 9.192 0.059 1.00 0.00 O ATOM 14 CB GLU A 42 -5.039 10.519 1.524 1.00 0.00 C ATOM 15 CG GLU A 42 -5.628 9.693 0.365 1.00 0.00 C ATOM 16 CD GLU A 42 -7.143 9.541 0.484 1.00 0.00 C ATOM 17 OE1 GLU A 42 -7.839 10.549 0.233 1.00 0.00 O ATOM 18 OE2 GLU A 42 -7.581 8.417 0.811 1.00 0.00 O ATOM 0 HA GLU A 42 -3.132 11.197 2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.231 10.000 2.463 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.558 11.476 1.577 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.385 10.173 -0.583 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.165 8.707 0.350 1.00 0.00 H new ATOM 25 N TRP A 43 -2.768 8.579 2.170 1.00 0.00 N ATOM 26 CA TRP A 43 -2.301 7.196 2.043 1.00 0.00 C ATOM 27 C TRP A 43 -3.492 6.254 1.833 1.00 0.00 C ATOM 28 O TRP A 43 -4.505 6.342 2.526 1.00 0.00 O ATOM 29 CB TRP A 43 -1.451 6.775 3.251 1.00 0.00 C ATOM 30 CG TRP A 43 -0.107 7.433 3.304 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.217 8.508 4.059 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.114 7.062 2.587 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.536 8.854 3.829 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.137 7.996 2.930 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.474 6.012 1.713 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.432 7.927 2.391 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.773 5.921 1.172 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.746 6.885 1.498 1.00 0.00 C ATOM 0 H TRP A 43 -3.090 8.815 3.109 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.656 7.130 1.167 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.996 7.009 4.166 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.315 5.694 3.228 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.452 9.018 4.737 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.006 9.645 4.269 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.739 5.264 1.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.176 8.663 2.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.022 5.109 0.505 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.733 6.825 1.063 1.00 0.00 H new ATOM 49 N THR A 44 -3.336 5.319 0.895 1.00 0.00 N ATOM 50 CA THR A 44 -4.324 4.341 0.425 1.00 0.00 C ATOM 51 C THR A 44 -3.740 2.930 0.498 1.00 0.00 C ATOM 52 O THR A 44 -2.527 2.753 0.437 1.00 0.00 O ATOM 53 CB THR A 44 -4.725 4.648 -1.033 1.00 0.00 C ATOM 54 OG1 THR A 44 -3.591 4.715 -1.886 1.00 0.00 O ATOM 55 CG2 THR A 44 -5.489 5.970 -1.121 1.00 0.00 C ATOM 0 H THR A 44 -2.447 5.216 0.405 1.00 0.00 H new ATOM 0 HA THR A 44 -5.205 4.405 1.064 1.00 0.00 H new ATOM 0 HB THR A 44 -5.366 3.830 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.611 5.555 -2.391 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.761 6.165 -2.158 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.393 5.909 -0.514 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.859 6.780 -0.753 1.00 0.00 H new ATOM 63 N TRP A 45 -4.585 1.903 0.614 1.00 0.00 N ATOM 64 CA TRP A 45 -4.138 0.506 0.646 1.00 0.00 C ATOM 65 C TRP A 45 -4.211 -0.141 -0.747 1.00 0.00 C ATOM 66 O TRP A 45 -5.223 0.004 -1.433 1.00 0.00 O ATOM 67 CB TRP A 45 -5.012 -0.262 1.640 1.00 0.00 C ATOM 68 CG TRP A 45 -4.779 -1.732 1.623 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.585 -2.650 1.049 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.632 -2.460 2.138 1.00 0.00 C ATOM 71 NE1 TRP A 45 -5.058 -3.908 1.259 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.863 -3.850 1.945 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.422 -2.079 2.752 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.963 -4.826 2.394 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.492 -3.046 3.171 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.768 -4.413 3.007 1.00 0.00 C ATOM 0 H TRP A 45 -5.596 2.014 0.688 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.095 0.473 0.960 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.824 0.116 2.645 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -6.061 -0.066 1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.497 -2.434 0.511 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.498 -4.773 0.946 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -2.207 -1.031 2.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -3.184 -5.876 2.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.561 -2.736 3.621 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -1.059 -5.150 3.354 1.00 0.00 H new ATOM 87 N ASP A 46 -3.190 -0.922 -1.130 1.00 0.00 N ATOM 88 CA ASP A 46 -3.081 -1.591 -2.431 1.00 0.00 C ATOM 89 C ASP A 46 -2.867 -3.111 -2.269 1.00 0.00 C ATOM 90 O ASP A 46 -1.742 -3.624 -2.329 1.00 0.00 O ATOM 91 CB ASP A 46 -1.992 -0.889 -3.259 1.00 0.00 C ATOM 92 CG ASP A 46 -1.925 -1.328 -4.729 1.00 0.00 C ATOM 93 OD1 ASP A 46 -1.928 -2.551 -4.990 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.854 -0.419 -5.584 1.00 0.00 O ATOM 0 H ASP A 46 -2.393 -1.110 -0.522 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.018 -1.503 -2.981 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.163 0.187 -3.222 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.024 -1.074 -2.794 1.00 0.00 H new ATOM 99 N ASP A 47 -3.984 -3.825 -2.088 1.00 0.00 N ATOM 100 CA ASP A 47 -4.090 -5.281 -1.927 1.00 0.00 C ATOM 101 C ASP A 47 -3.344 -6.117 -2.981 1.00 0.00 C ATOM 102 O ASP A 47 -2.747 -7.129 -2.627 1.00 0.00 O ATOM 103 CB ASP A 47 -5.576 -5.693 -1.811 1.00 0.00 C ATOM 104 CG ASP A 47 -6.518 -5.323 -2.970 1.00 0.00 C ATOM 105 OD1 ASP A 47 -6.064 -4.736 -3.976 1.00 0.00 O ATOM 106 OD2 ASP A 47 -7.718 -5.633 -2.815 1.00 0.00 O ATOM 0 H ASP A 47 -4.897 -3.373 -2.047 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.569 -5.515 -0.999 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.614 -6.775 -1.681 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.976 -5.248 -0.900 1.00 0.00 H new ATOM 111 N ALA A 48 -3.381 -5.729 -4.259 1.00 0.00 N ATOM 112 CA ALA A 48 -2.647 -6.381 -5.344 1.00 0.00 C ATOM 113 C ALA A 48 -1.128 -6.494 -5.112 1.00 0.00 C ATOM 114 O ALA A 48 -0.490 -7.357 -5.704 1.00 0.00 O ATOM 115 CB ALA A 48 -2.958 -5.626 -6.641 1.00 0.00 C ATOM 0 H ALA A 48 -3.936 -4.933 -4.574 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.984 -7.416 -5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.423 -6.090 -7.470 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.030 -5.662 -6.835 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.642 -4.587 -6.542 1.00 0.00 H new ATOM 121 N THR A 49 -0.570 -5.633 -4.252 1.00 0.00 N ATOM 122 CA THR A 49 0.856 -5.523 -3.859 1.00 0.00 C ATOM 123 C THR A 49 1.043 -5.658 -2.340 1.00 0.00 C ATOM 124 O THR A 49 2.172 -5.610 -1.853 1.00 0.00 O ATOM 125 CB THR A 49 1.426 -4.166 -4.318 1.00 0.00 C ATOM 126 OG1 THR A 49 0.799 -3.105 -3.627 1.00 0.00 O ATOM 127 CG2 THR A 49 1.285 -3.906 -5.824 1.00 0.00 C ATOM 0 H THR A 49 -1.141 -4.938 -3.771 1.00 0.00 H new ATOM 0 HA THR A 49 1.391 -6.340 -4.344 1.00 0.00 H new ATOM 0 HB THR A 49 2.491 -4.213 -4.089 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.053 -3.415 -3.255 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.710 -2.932 -6.066 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.815 -4.681 -6.378 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.230 -3.921 -6.099 1.00 0.00 H new ATOM 135 N LYS A 50 -0.047 -5.954 -1.614 1.00 0.00 N ATOM 136 CA LYS A 50 -0.194 -5.928 -0.150 1.00 0.00 C ATOM 137 C LYS A 50 0.612 -4.815 0.536 1.00 0.00 C ATOM 138 O LYS A 50 1.281 -5.062 1.539 1.00 0.00 O ATOM 139 CB LYS A 50 0.089 -7.305 0.471 1.00 0.00 C ATOM 140 CG LYS A 50 -0.606 -8.473 -0.247 1.00 0.00 C ATOM 141 CD LYS A 50 -0.729 -9.703 0.660 1.00 0.00 C ATOM 142 CE LYS A 50 0.654 -10.252 1.015 1.00 0.00 C ATOM 143 NZ LYS A 50 0.578 -11.283 2.063 1.00 0.00 N ATOM 0 H LYS A 50 -0.914 -6.239 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.240 -5.684 0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.165 -7.479 0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.228 -7.293 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.598 -8.161 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.044 -8.736 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.265 -9.437 1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.314 -10.474 0.159 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.118 -10.673 0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.294 -9.436 1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.534 -11.631 2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.158 -10.874 2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.012 -12.073 1.731 1.00 0.00 H new ATOM 157 N THR A 51 0.524 -3.580 0.027 1.00 0.00 N ATOM 158 CA THR A 51 1.235 -2.442 0.630 1.00 0.00 C ATOM 159 C THR A 51 0.408 -1.157 0.678 1.00 0.00 C ATOM 160 O THR A 51 -0.690 -1.084 0.126 1.00 0.00 O ATOM 161 CB THR A 51 2.624 -2.249 -0.016 1.00 0.00 C ATOM 162 OG1 THR A 51 3.478 -1.719 0.970 1.00 0.00 O ATOM 163 CG2 THR A 51 2.720 -1.305 -1.220 1.00 0.00 C ATOM 0 H THR A 51 -0.029 -3.342 -0.796 1.00 0.00 H new ATOM 0 HA THR A 51 1.399 -2.694 1.678 1.00 0.00 H new ATOM 0 HB THR A 51 2.886 -3.237 -0.396 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.372 -1.586 0.591 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.751 -1.266 -1.570 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.078 -1.671 -2.021 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.398 -0.306 -0.926 1.00 0.00 H new ATOM 171 N TRP A 52 0.957 -0.128 1.331 1.00 0.00 N ATOM 172 CA TRP A 52 0.358 1.204 1.427 1.00 0.00 C ATOM 173 C TRP A 52 0.973 2.137 0.378 1.00 0.00 C ATOM 174 O TRP A 52 2.191 2.263 0.262 1.00 0.00 O ATOM 175 CB TRP A 52 0.532 1.777 2.841 1.00 0.00 C ATOM 176 CG TRP A 52 -0.347 1.146 3.879 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.037 0.209 4.775 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.754 1.420 4.161 1.00 0.00 C ATOM 179 NE1 TRP A 52 -1.041 -0.138 5.569 1.00 0.00 N ATOM 180 CE2 TRP A 52 -2.170 0.591 5.246 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.714 2.307 3.631 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.478 0.619 5.757 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -4.034 2.341 4.122 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.417 1.496 5.183 1.00 0.00 C ATOM 0 H TRP A 52 1.850 -0.201 1.818 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.711 1.121 1.229 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.573 1.657 3.143 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.329 2.848 2.813 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.031 -0.204 4.858 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.007 -0.845 6.303 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.431 2.975 2.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.759 -0.023 6.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.754 3.016 3.684 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.430 1.522 5.555 1.00 0.00 H new ATOM 195 N THR A 53 0.099 2.833 -0.343 1.00 0.00 N ATOM 196 CA THR A 53 0.371 3.691 -1.500 1.00 0.00 C ATOM 197 C THR A 53 -0.068 5.124 -1.231 1.00 0.00 C ATOM 198 O THR A 53 -0.869 5.380 -0.336 1.00 0.00 O ATOM 199 CB THR A 53 -0.354 3.139 -2.741 1.00 0.00 C ATOM 200 OG1 THR A 53 -1.660 2.672 -2.444 1.00 0.00 O ATOM 201 CG2 THR A 53 0.472 1.993 -3.332 1.00 0.00 C ATOM 0 H THR A 53 -0.896 2.813 -0.119 1.00 0.00 H new ATOM 0 HA THR A 53 1.446 3.694 -1.682 1.00 0.00 H new ATOM 0 HB THR A 53 -0.456 3.956 -3.456 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.248 3.436 -2.266 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.034 1.596 -4.212 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.457 2.363 -3.616 1.00 0.00 H new ATOM 0 HG23 THR A 53 0.582 1.203 -2.589 1.00 0.00 H new ATOM 209 N TRP A 54 0.441 6.075 -2.017 1.00 0.00 N ATOM 210 CA TRP A 54 0.140 7.497 -1.860 1.00 0.00 C ATOM 211 C TRP A 54 -0.759 7.963 -3.007 1.00 0.00 C ATOM 212 O TRP A 54 -0.569 7.574 -4.162 1.00 0.00 O ATOM 213 CB TRP A 54 1.432 8.309 -1.745 1.00 0.00 C ATOM 214 CG TRP A 54 1.213 9.785 -1.821 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.271 10.526 -2.949 1.00 0.00 C ATOM 216 CD2 TRP A 54 0.816 10.697 -0.756 1.00 0.00 C ATOM 217 NE1 TRP A 54 0.925 11.831 -2.660 1.00 0.00 N ATOM 218 CE2 TRP A 54 0.666 11.999 -1.316 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.555 10.553 0.622 1.00 0.00 C ATOM 220 CZ2 TRP A 54 0.322 13.115 -0.540 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.201 11.662 1.411 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.104 12.943 0.838 1.00 0.00 C ATOM 0 H TRP A 54 1.080 5.876 -2.787 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.409 7.660 -0.932 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.920 8.070 -0.800 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.113 8.009 -2.541 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.545 10.155 -3.925 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.868 12.577 -3.353 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.628 9.577 1.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.226 14.090 -0.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.002 11.529 2.464 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.138 13.794 1.457 1.00 0.00 H new ATOM 233 N THR A 55 -1.750 8.794 -2.680 1.00 0.00 N ATOM 234 CA THR A 55 -2.827 9.162 -3.599 1.00 0.00 C ATOM 235 C THR A 55 -3.196 10.643 -3.452 1.00 0.00 C ATOM 236 O THR A 55 -3.511 11.114 -2.364 1.00 0.00 O ATOM 237 CB THR A 55 -4.014 8.215 -3.355 1.00 0.00 C ATOM 238 OG1 THR A 55 -3.626 6.870 -3.612 1.00 0.00 O ATOM 239 CG2 THR A 55 -5.209 8.531 -4.248 1.00 0.00 C ATOM 0 H THR A 55 -1.828 9.234 -1.763 1.00 0.00 H new ATOM 0 HA THR A 55 -2.503 9.047 -4.633 1.00 0.00 H new ATOM 0 HB THR A 55 -4.307 8.352 -2.314 1.00 0.00 H new ATOM 0 HG1 THR A 55 -4.402 6.359 -3.923 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.018 7.832 -4.034 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.548 9.549 -4.055 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.916 8.438 -5.294 1.00 0.00 H new