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 49 THR OG1 : rot 107:sc= 1.23 USER MOD Set 1.2: A 51 THR OG1 : rot -92:sc= 2.15 USER MOD Single : A 44 THR OG1 : rot -47:sc= 0.488 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 42 -2.409 11.716 1.502 1.00 0.00 N ATOM 11 CA GLU A 42 -2.696 10.562 2.360 1.00 0.00 C ATOM 12 C GLU A 42 -2.201 9.232 1.765 1.00 0.00 C ATOM 13 O GLU A 42 -1.603 9.185 0.685 1.00 0.00 O ATOM 14 CB GLU A 42 -4.194 10.517 2.725 1.00 0.00 C ATOM 15 CG GLU A 42 -5.164 10.256 1.555 1.00 0.00 C ATOM 16 CD GLU A 42 -5.821 8.875 1.604 1.00 0.00 C ATOM 17 OE1 GLU A 42 -6.440 8.559 2.644 1.00 0.00 O ATOM 18 OE2 GLU A 42 -5.720 8.165 0.584 1.00 0.00 O ATOM 0 HA GLU A 42 -2.128 10.695 3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.342 9.740 3.475 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.463 11.465 3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.941 11.020 1.561 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.623 10.359 0.615 1.00 0.00 H new ATOM 25 N TRP A 43 -2.470 8.135 2.480 1.00 0.00 N ATOM 26 CA TRP A 43 -2.159 6.774 2.059 1.00 0.00 C ATOM 27 C TRP A 43 -3.441 5.982 1.800 1.00 0.00 C ATOM 28 O TRP A 43 -4.350 5.948 2.625 1.00 0.00 O ATOM 29 CB TRP A 43 -1.286 6.070 3.107 1.00 0.00 C ATOM 30 CG TRP A 43 0.087 6.641 3.275 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.451 7.542 4.213 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.303 6.308 2.536 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.805 7.804 4.098 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.385 7.054 3.093 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.608 5.430 1.473 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.694 6.957 2.596 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.921 5.307 0.975 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.961 6.078 1.528 1.00 0.00 C ATOM 0 H TRP A 43 -2.923 8.175 3.393 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.597 6.824 1.126 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.798 6.107 4.068 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.195 5.019 2.835 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.211 7.989 4.940 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.312 8.468 4.683 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.818 4.840 1.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.487 7.549 3.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.129 4.620 0.168 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.963 5.996 1.134 1.00 0.00 H new ATOM 49 N THR A 44 -3.438 5.263 0.679 1.00 0.00 N ATOM 50 CA THR A 44 -4.424 4.265 0.259 1.00 0.00 C ATOM 51 C THR A 44 -3.796 2.877 0.386 1.00 0.00 C ATOM 52 O THR A 44 -2.575 2.730 0.264 1.00 0.00 O ATOM 53 CB THR A 44 -4.855 4.487 -1.205 1.00 0.00 C ATOM 54 OG1 THR A 44 -3.762 4.338 -2.085 1.00 0.00 O ATOM 55 CG2 THR A 44 -5.426 5.877 -1.463 1.00 0.00 C ATOM 0 H THR A 44 -2.694 5.369 -0.010 1.00 0.00 H new ATOM 0 HA THR A 44 -5.305 4.355 0.894 1.00 0.00 H new ATOM 0 HB THR A 44 -5.625 3.736 -1.382 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.993 4.836 -1.738 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.709 5.965 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.304 6.032 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.674 6.629 -1.226 1.00 0.00 H new ATOM 63 N TRP A 45 -4.612 1.851 0.631 1.00 0.00 N ATOM 64 CA TRP A 45 -4.148 0.468 0.697 1.00 0.00 C ATOM 65 C TRP A 45 -4.326 -0.210 -0.666 1.00 0.00 C ATOM 66 O TRP A 45 -5.372 -0.075 -1.300 1.00 0.00 O ATOM 67 CB TRP A 45 -4.898 -0.273 1.810 1.00 0.00 C ATOM 68 CG TRP A 45 -4.665 -1.749 1.845 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.499 -2.692 1.353 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.504 -2.467 2.348 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.965 -3.946 1.592 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.749 -3.866 2.243 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.272 -2.066 2.893 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.843 -4.827 2.725 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.332 -3.012 3.328 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.618 -4.392 3.268 1.00 0.00 C ATOM 0 H TRP A 45 -5.614 1.957 0.789 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.085 0.443 0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.605 0.150 2.771 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.966 -0.090 1.694 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.436 -2.497 0.852 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.414 -4.821 1.321 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -2.046 -1.013 2.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -3.082 -5.879 2.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.379 -2.680 3.713 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.902 -5.111 3.636 1.00 0.00 H new ATOM 87 N ASP A 46 -3.337 -1.011 -1.072 1.00 0.00 N ATOM 88 CA ASP A 46 -3.266 -1.633 -2.392 1.00 0.00 C ATOM 89 C ASP A 46 -3.097 -3.153 -2.246 1.00 0.00 C ATOM 90 O ASP A 46 -1.993 -3.698 -2.127 1.00 0.00 O ATOM 91 CB ASP A 46 -2.164 -0.929 -3.192 1.00 0.00 C ATOM 92 CG ASP A 46 -1.909 -1.489 -4.599 1.00 0.00 C ATOM 93 OD1 ASP A 46 -2.619 -2.432 -5.020 1.00 0.00 O ATOM 94 OD2 ASP A 46 -0.993 -0.943 -5.250 1.00 0.00 O ATOM 0 H ASP A 46 -2.545 -1.249 -0.475 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.190 -1.509 -2.957 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.421 0.126 -3.281 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.235 -0.984 -2.624 1.00 0.00 H new ATOM 99 N ASP A 47 -4.242 -3.836 -2.193 1.00 0.00 N ATOM 100 CA ASP A 47 -4.355 -5.283 -2.027 1.00 0.00 C ATOM 101 C ASP A 47 -3.649 -6.151 -3.094 1.00 0.00 C ATOM 102 O ASP A 47 -3.423 -7.329 -2.833 1.00 0.00 O ATOM 103 CB ASP A 47 -5.842 -5.637 -1.860 1.00 0.00 C ATOM 104 CG ASP A 47 -6.014 -6.904 -1.024 1.00 0.00 C ATOM 105 OD1 ASP A 47 -5.783 -6.801 0.202 1.00 0.00 O ATOM 106 OD2 ASP A 47 -6.369 -7.946 -1.617 1.00 0.00 O ATOM 0 H ASP A 47 -5.150 -3.377 -2.268 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.795 -5.540 -1.128 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.365 -4.808 -1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.298 -5.779 -2.840 1.00 0.00 H new ATOM 111 N ALA A 48 -3.210 -5.595 -4.233 1.00 0.00 N ATOM 112 CA ALA A 48 -2.456 -6.333 -5.262 1.00 0.00 C ATOM 113 C ALA A 48 -0.931 -6.309 -5.032 1.00 0.00 C ATOM 114 O ALA A 48 -0.193 -6.973 -5.754 1.00 0.00 O ATOM 115 CB ALA A 48 -2.800 -5.775 -6.650 1.00 0.00 C ATOM 0 H ALA A 48 -3.368 -4.615 -4.469 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.757 -7.379 -5.194 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.242 -6.321 -7.410 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.869 -5.888 -6.833 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.534 -4.719 -6.694 1.00 0.00 H new ATOM 121 N THR A 49 -0.460 -5.530 -4.046 1.00 0.00 N ATOM 122 CA THR A 49 0.951 -5.409 -3.626 1.00 0.00 C ATOM 123 C THR A 49 1.128 -5.524 -2.109 1.00 0.00 C ATOM 124 O THR A 49 2.259 -5.427 -1.629 1.00 0.00 O ATOM 125 CB THR A 49 1.585 -4.098 -4.130 1.00 0.00 C ATOM 126 OG1 THR A 49 0.921 -2.979 -3.594 1.00 0.00 O ATOM 127 CG2 THR A 49 1.605 -3.954 -5.648 1.00 0.00 C ATOM 0 H THR A 49 -1.079 -4.938 -3.492 1.00 0.00 H new ATOM 0 HA THR A 49 1.470 -6.250 -4.086 1.00 0.00 H new ATOM 0 HB THR A 49 2.619 -4.144 -3.788 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.489 -2.555 -2.917 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.067 -3.004 -5.917 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.177 -4.773 -6.084 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.584 -3.982 -6.030 1.00 0.00 H new ATOM 135 N LYS A 50 0.050 -5.828 -1.362 1.00 0.00 N ATOM 136 CA LYS A 50 -0.003 -5.953 0.111 1.00 0.00 C ATOM 137 C LYS A 50 0.764 -4.827 0.811 1.00 0.00 C ATOM 138 O LYS A 50 1.524 -5.041 1.754 1.00 0.00 O ATOM 139 CB LYS A 50 0.510 -7.348 0.546 1.00 0.00 C ATOM 140 CG LYS A 50 0.125 -8.532 -0.363 1.00 0.00 C ATOM 141 CD LYS A 50 -1.383 -8.798 -0.446 1.00 0.00 C ATOM 142 CE LYS A 50 -1.888 -9.450 0.840 1.00 0.00 C ATOM 143 NZ LYS A 50 -3.333 -9.707 0.764 1.00 0.00 N ATOM 0 H LYS A 50 -0.858 -6.003 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.044 -5.856 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.597 -7.307 0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.137 -7.552 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.505 -8.343 -1.367 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.621 -9.431 0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.914 -7.861 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.597 -9.446 -1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.356 -10.386 1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.674 -8.802 1.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.654 -10.150 1.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.838 -8.809 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.531 -10.344 -0.034 1.00 0.00 H new ATOM 157 N THR A 51 0.547 -3.608 0.325 1.00 0.00 N ATOM 158 CA THR A 51 1.306 -2.423 0.718 1.00 0.00 C ATOM 159 C THR A 51 0.446 -1.165 0.648 1.00 0.00 C ATOM 160 O THR A 51 -0.695 -1.182 0.177 1.00 0.00 O ATOM 161 CB THR A 51 2.593 -2.268 -0.131 1.00 0.00 C ATOM 162 OG1 THR A 51 2.439 -2.753 -1.445 1.00 0.00 O ATOM 163 CG2 THR A 51 3.760 -3.038 0.488 1.00 0.00 C ATOM 0 H THR A 51 -0.176 -3.412 -0.367 1.00 0.00 H new ATOM 0 HA THR A 51 1.610 -2.560 1.756 1.00 0.00 H new ATOM 0 HB THR A 51 2.793 -1.197 -0.154 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.713 -3.693 -1.481 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.649 -2.910 -0.130 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.957 -2.657 1.490 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.507 -4.097 0.546 1.00 0.00 H new ATOM 171 N TRP A 52 1.011 -0.059 1.134 1.00 0.00 N ATOM 172 CA TRP A 52 0.384 1.254 1.104 1.00 0.00 C ATOM 173 C TRP A 52 0.921 2.070 -0.077 1.00 0.00 C ATOM 174 O TRP A 52 2.061 1.902 -0.508 1.00 0.00 O ATOM 175 CB TRP A 52 0.619 1.941 2.454 1.00 0.00 C ATOM 176 CG TRP A 52 -0.150 1.313 3.580 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.336 0.402 4.455 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.532 1.570 3.988 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.665 0.030 5.335 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.814 0.771 5.137 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.562 2.428 3.540 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.041 0.833 5.815 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -3.802 2.501 4.208 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.038 1.709 5.350 1.00 0.00 C ATOM 0 H TRP A 52 1.935 -0.055 1.567 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.692 1.164 0.953 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.683 1.912 2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.339 2.991 2.373 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.348 0.024 4.465 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.567 -0.700 6.041 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.396 3.041 2.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.218 0.216 6.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.572 3.165 3.844 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -4.984 1.775 5.867 1.00 0.00 H new ATOM 195 N THR A 53 0.079 2.951 -0.619 1.00 0.00 N ATOM 196 CA THR A 53 0.343 3.794 -1.792 1.00 0.00 C ATOM 197 C THR A 53 -0.179 5.214 -1.548 1.00 0.00 C ATOM 198 O THR A 53 -1.276 5.394 -1.018 1.00 0.00 O ATOM 199 CB THR A 53 -0.322 3.161 -3.022 1.00 0.00 C ATOM 200 OG1 THR A 53 0.375 1.979 -3.348 1.00 0.00 O ATOM 201 CG2 THR A 53 -0.264 4.050 -4.261 1.00 0.00 C ATOM 0 H THR A 53 -0.853 3.106 -0.234 1.00 0.00 H new ATOM 0 HA THR A 53 1.417 3.861 -1.968 1.00 0.00 H new ATOM 0 HB THR A 53 -1.366 2.991 -2.761 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.039 1.561 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.751 3.544 -5.095 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.776 4.991 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 53 0.776 4.251 -4.516 1.00 0.00 H new ATOM 209 N TRP A 54 0.632 6.225 -1.873 1.00 0.00 N ATOM 210 CA TRP A 54 0.352 7.635 -1.594 1.00 0.00 C ATOM 211 C TRP A 54 -0.529 8.296 -2.657 1.00 0.00 C ATOM 212 O TRP A 54 -0.300 8.126 -3.854 1.00 0.00 O ATOM 213 CB TRP A 54 1.697 8.374 -1.454 1.00 0.00 C ATOM 214 CG TRP A 54 1.667 9.856 -1.224 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.837 10.808 -2.170 1.00 0.00 C ATOM 216 CD2 TRP A 54 1.519 10.577 0.033 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.835 12.060 -1.581 1.00 0.00 N ATOM 218 CE2 TRP A 54 1.637 11.976 -0.218 1.00 0.00 C ATOM 219 CE3 TRP A 54 1.292 10.183 1.363 1.00 0.00 C ATOM 220 CZ2 TRP A 54 1.552 12.933 0.806 1.00 0.00 C ATOM 221 CZ3 TRP A 54 1.169 11.131 2.391 1.00 0.00 C ATOM 222 CH2 TRP A 54 1.313 12.503 2.122 1.00 0.00 C ATOM 0 H TRP A 54 1.523 6.081 -2.349 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.218 7.695 -0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.243 7.919 -0.628 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.275 8.188 -2.359 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.956 10.619 -3.227 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.964 12.935 -2.090 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.211 9.132 1.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.669 13.984 0.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.962 10.803 3.399 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.240 13.223 2.923 1.00 0.00 H new ATOM 233 N THR A 55 -1.468 9.138 -2.210 1.00 0.00 N ATOM 234 CA THR A 55 -2.256 10.012 -3.083 1.00 0.00 C ATOM 235 C THR A 55 -2.403 11.405 -2.475 1.00 0.00 C ATOM 236 O THR A 55 -2.758 11.574 -1.309 1.00 0.00 O ATOM 237 CB THR A 55 -3.609 9.398 -3.475 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.157 10.173 -4.519 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.642 9.318 -2.352 1.00 0.00 C ATOM 0 H THR A 55 -1.704 9.232 -1.222 1.00 0.00 H new ATOM 0 HA THR A 55 -1.702 10.118 -4.016 1.00 0.00 H new ATOM 0 HB THR A 55 -3.398 8.368 -3.762 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.022 9.797 -4.786 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.560 8.870 -2.733 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.250 8.706 -1.540 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.855 10.321 -1.981 1.00 0.00 H new