USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 16 SER OG : rot 141:sc= -1.42 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.773 9.081 -3.413 1.00 0.00 C HETATM 2 O ACE A 1 -4.051 9.211 -2.423 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.052 9.897 -3.561 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.994 10.504 -4.464 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.907 9.224 -3.630 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.171 10.547 -2.694 1.00 0.00 H new ATOM 7 N GLY A 2 -4.495 8.237 -4.402 1.00 0.00 N ATOM 8 CA GLY A 2 -3.300 7.408 -4.368 1.00 0.00 C ATOM 9 C GLY A 2 -3.500 6.193 -3.478 1.00 0.00 C ATOM 10 O GLY A 2 -4.620 5.887 -3.063 1.00 0.00 O ATOM 0 H GLY A 2 -5.077 8.111 -5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.049 7.085 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.457 7.995 -4.003 1.00 0.00 H new ATOM 14 N CYS A 3 -2.407 5.493 -3.201 1.00 0.00 N ATOM 15 CA CYS A 3 -2.480 4.300 -2.374 1.00 0.00 C ATOM 16 C CYS A 3 -3.012 4.646 -0.971 1.00 0.00 C ATOM 17 O CYS A 3 -2.509 5.570 -0.332 1.00 0.00 O ATOM 18 CB CYS A 3 -1.095 3.658 -2.245 1.00 0.00 C ATOM 19 SG CYS A 3 -1.263 2.090 -1.364 1.00 0.00 S ATOM 0 H CYS A 3 -1.472 5.728 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.163 3.598 -2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.662 3.493 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.419 4.323 -1.707 1.00 0.00 H new ATOM 24 N PRO A 4 -4.004 3.938 -0.481 1.00 0.00 N ATOM 25 CA PRO A 4 -4.591 4.199 0.872 1.00 0.00 C ATOM 26 C PRO A 4 -3.628 3.847 2.001 1.00 0.00 C ATOM 27 O PRO A 4 -3.749 4.353 3.118 1.00 0.00 O ATOM 28 CB PRO A 4 -5.835 3.306 0.906 1.00 0.00 C ATOM 29 CG PRO A 4 -5.560 2.213 -0.069 1.00 0.00 C ATOM 30 CD PRO A 4 -4.675 2.811 -1.147 1.00 0.00 C ATOM 0 HA PRO A 4 -4.817 5.255 1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.006 2.907 1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.729 3.865 0.629 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.064 1.374 0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.487 1.831 -0.496 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.955 2.083 -1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.261 3.146 -2.003 1.00 0.00 H new ATOM 38 N CYS A 5 -2.670 2.976 1.703 1.00 0.00 N ATOM 39 CA CYS A 5 -1.688 2.562 2.701 1.00 0.00 C ATOM 40 C CYS A 5 -0.543 3.566 2.791 1.00 0.00 C ATOM 41 O CYS A 5 0.058 3.929 1.778 1.00 0.00 O ATOM 42 CB CYS A 5 -1.126 1.188 2.343 1.00 0.00 C ATOM 43 SG CYS A 5 -2.132 -0.107 3.105 1.00 0.00 S ATOM 0 H CYS A 5 -2.552 2.545 0.786 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.190 2.515 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.114 1.061 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.094 1.107 2.685 1.00 0.00 H new ATOM 48 N ILE A 6 -0.240 4.004 4.008 1.00 0.00 N ATOM 49 CA ILE A 6 0.838 4.958 4.220 1.00 0.00 C ATOM 50 C ILE A 6 2.164 4.354 3.780 1.00 0.00 C ATOM 51 O ILE A 6 2.955 5.003 3.095 1.00 0.00 O ATOM 52 CB ILE A 6 0.914 5.338 5.697 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.338 6.128 6.081 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.153 6.202 5.938 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.408 6.273 7.604 1.00 0.00 C ATOM 0 H ILE A 6 -0.724 3.714 4.858 1.00 0.00 H new ATOM 0 HA ILE A 6 0.638 5.851 3.628 1.00 0.00 H new ATOM 0 HB ILE A 6 0.977 4.434 6.303 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.317 7.112 5.613 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.229 5.619 5.713 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.208 6.474 6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.046 5.642 5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.089 7.107 5.333 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.301 6.836 7.875 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.449 5.285 8.062 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.476 6.801 7.960 1.00 0.00 H new ATOM 67 N TRP A 7 2.400 3.106 4.175 1.00 0.00 N ATOM 68 CA TRP A 7 3.635 2.430 3.803 1.00 0.00 C ATOM 69 C TRP A 7 3.349 1.351 2.749 1.00 0.00 C ATOM 70 O TRP A 7 2.685 0.359 3.044 1.00 0.00 O ATOM 71 CB TRP A 7 4.288 1.792 5.031 1.00 0.00 C ATOM 72 CG TRP A 7 4.633 2.870 6.003 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.798 3.354 6.947 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.882 3.611 6.137 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.454 4.342 7.657 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.741 4.536 7.197 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.111 3.568 5.451 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.782 5.390 7.565 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.162 4.428 5.820 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.998 5.336 6.875 1.00 0.00 C ATOM 0 H TRP A 7 1.762 2.550 4.744 1.00 0.00 H new ATOM 0 HA TRP A 7 4.319 3.168 3.385 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.609 1.073 5.489 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.184 1.244 4.741 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.784 3.024 7.119 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.037 4.865 8.428 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.248 2.871 4.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.650 6.089 8.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.101 4.388 5.287 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.809 5.993 7.155 1.00 0.00 H new ATOM 91 N PRO A 8 3.810 1.521 1.533 1.00 0.00 N ATOM 92 CA PRO A 8 3.567 0.533 0.438 1.00 0.00 C ATOM 93 C PRO A 8 4.305 -0.781 0.662 1.00 0.00 C ATOM 94 O PRO A 8 3.923 -1.819 0.120 1.00 0.00 O ATOM 95 CB PRO A 8 4.064 1.268 -0.817 1.00 0.00 C ATOM 96 CG PRO A 8 5.080 2.235 -0.319 1.00 0.00 C ATOM 97 CD PRO A 8 4.613 2.660 1.061 1.00 0.00 C ATOM 0 HA PRO A 8 2.521 0.235 0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.499 0.573 -1.535 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.247 1.780 -1.324 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.067 1.774 -0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.160 3.094 -0.985 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.455 2.856 1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.021 3.574 1.018 1.00 0.00 H new ATOM 105 N GLU A 9 5.355 -0.733 1.466 1.00 0.00 N ATOM 106 CA GLU A 9 6.126 -1.925 1.764 1.00 0.00 C ATOM 107 C GLU A 9 5.347 -2.851 2.698 1.00 0.00 C ATOM 108 O GLU A 9 5.665 -4.035 2.816 1.00 0.00 O ATOM 109 CB GLU A 9 7.452 -1.527 2.402 1.00 0.00 C ATOM 110 CG GLU A 9 7.200 -0.971 3.803 1.00 0.00 C ATOM 111 CD GLU A 9 8.484 -0.372 4.366 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.486 -0.415 3.674 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.442 0.125 5.479 1.00 0.00 O ATOM 0 H GLU A 9 5.690 0.116 1.921 1.00 0.00 H new ATOM 0 HA GLU A 9 6.319 -2.462 0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.115 -2.391 2.456 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.953 -0.779 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.420 -0.211 3.766 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.841 -1.764 4.459 1.00 0.00 H new ATOM 120 N LEU A 10 4.326 -2.308 3.366 1.00 0.00 N ATOM 121 CA LEU A 10 3.517 -3.099 4.284 1.00 0.00 C ATOM 122 C LEU A 10 2.180 -3.475 3.640 1.00 0.00 C ATOM 123 O LEU A 10 1.403 -4.238 4.213 1.00 0.00 O ATOM 124 CB LEU A 10 3.263 -2.298 5.561 1.00 0.00 C ATOM 125 CG LEU A 10 4.600 -1.847 6.155 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.348 -1.007 7.406 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.444 -3.071 6.525 1.00 0.00 C ATOM 0 H LEU A 10 4.045 -1.331 3.287 1.00 0.00 H new ATOM 0 HA LEU A 10 4.057 -4.015 4.524 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.640 -1.431 5.341 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.719 -2.907 6.283 1.00 0.00 H new ATOM 0 HG LEU A 10 5.135 -1.250 5.417 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.301 -0.687 7.827 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.755 -0.131 7.143 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.808 -1.603 8.142 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.394 -2.744 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.909 -3.673 7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.630 -3.668 5.632 1.00 0.00 H new ATOM 139 N CYS A 11 1.916 -2.936 2.449 1.00 0.00 N ATOM 140 CA CYS A 11 0.675 -3.224 1.747 1.00 0.00 C ATOM 141 C CYS A 11 0.966 -3.680 0.320 1.00 0.00 C ATOM 142 O CYS A 11 0.657 -2.983 -0.645 1.00 0.00 O ATOM 143 CB CYS A 11 -0.206 -1.972 1.719 1.00 0.00 C ATOM 144 SG CYS A 11 -0.819 -1.615 3.385 1.00 0.00 S ATOM 0 H CYS A 11 2.544 -2.301 1.956 1.00 0.00 H new ATOM 0 HA CYS A 11 0.152 -4.024 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.365 -1.123 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.044 -2.121 1.038 1.00 0.00 H new ATOM 149 N PRO A 12 1.553 -4.837 0.178 1.00 0.00 N ATOM 150 CA PRO A 12 1.899 -5.422 -1.150 1.00 0.00 C ATOM 151 C PRO A 12 0.659 -5.861 -1.924 1.00 0.00 C ATOM 152 O PRO A 12 0.697 -6.023 -3.144 1.00 0.00 O ATOM 153 CB PRO A 12 2.784 -6.615 -0.801 1.00 0.00 C ATOM 154 CG PRO A 12 2.367 -7.009 0.575 1.00 0.00 C ATOM 155 CD PRO A 12 1.949 -5.720 1.280 1.00 0.00 C ATOM 0 HA PRO A 12 2.393 -4.701 -1.801 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.641 -7.433 -1.507 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.840 -6.347 -0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.542 -7.720 0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.186 -7.495 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.125 -5.891 1.973 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.769 -5.296 1.859 1.00 0.00 H new ATOM 163 N TRP A 13 -0.435 -6.049 -1.202 1.00 0.00 N ATOM 164 CA TRP A 13 -1.692 -6.458 -1.822 1.00 0.00 C ATOM 165 C TRP A 13 -2.398 -5.261 -2.466 1.00 0.00 C ATOM 166 O TRP A 13 -3.494 -5.396 -3.002 1.00 0.00 O ATOM 167 CB TRP A 13 -2.613 -7.127 -0.791 1.00 0.00 C ATOM 168 CG TRP A 13 -2.600 -6.344 0.480 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.332 -5.237 0.716 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.834 -6.600 1.693 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.040 -4.772 1.985 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.132 -5.587 2.632 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.915 -7.599 2.061 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.539 -5.563 3.894 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.319 -7.580 3.332 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.630 -6.563 4.247 1.00 0.00 C ATOM 0 H TRP A 13 -0.481 -5.926 -0.190 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.461 -7.182 -2.603 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.629 -7.187 -1.182 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.283 -8.149 -0.603 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.032 -4.787 0.027 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.446 -3.930 2.393 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.667 -8.384 1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.781 -4.777 4.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.383 -8.353 3.607 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.167 -6.553 5.223 1.00 0.00 H new ATOM 187 N ILE A 14 -1.763 -4.088 -2.417 1.00 0.00 N ATOM 188 CA ILE A 14 -2.347 -2.893 -3.007 1.00 0.00 C ATOM 189 C ILE A 14 -1.570 -2.511 -4.255 1.00 0.00 C ATOM 190 O ILE A 14 -0.405 -2.116 -4.180 1.00 0.00 O ATOM 191 CB ILE A 14 -2.290 -1.747 -1.999 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.959 -2.163 -0.688 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.999 -0.524 -2.566 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.453 -2.462 -0.906 1.00 0.00 C ATOM 0 H ILE A 14 -0.853 -3.946 -1.978 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.385 -3.090 -3.273 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.246 -1.503 -1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.462 -3.046 -0.285 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.847 -1.369 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.955 0.290 -1.842 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.510 -0.215 -3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.041 -0.770 -2.772 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.907 -2.756 0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.951 -1.570 -1.286 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.560 -3.272 -1.627 1.00 0.00 H new ATOM 206 N ARG A 15 -2.225 -2.627 -5.403 1.00 0.00 N ATOM 207 CA ARG A 15 -1.590 -2.302 -6.671 1.00 0.00 C ATOM 208 C ARG A 15 -1.099 -0.862 -6.675 1.00 0.00 C ATOM 209 O ARG A 15 -0.081 -0.544 -7.288 1.00 0.00 O ATOM 210 CB ARG A 15 -2.590 -2.509 -7.811 1.00 0.00 C ATOM 211 CG ARG A 15 -3.732 -1.500 -7.671 1.00 0.00 C ATOM 212 CD ARG A 15 -4.829 -1.828 -8.680 1.00 0.00 C ATOM 213 NE ARG A 15 -5.430 -3.118 -8.371 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.313 -3.690 -9.193 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.671 -3.099 -10.308 1.00 0.00 N ATOM 216 NH2 ARG A 15 -6.825 -4.851 -8.888 1.00 0.00 N ATOM 0 H ARG A 15 -3.192 -2.943 -5.481 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.732 -2.960 -6.810 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.094 -2.383 -8.773 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.982 -3.526 -7.786 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.134 -1.529 -6.658 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.360 -0.489 -7.838 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.592 -1.050 -8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.413 -1.845 -9.687 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.171 -3.595 -7.508 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.274 -2.193 -10.555 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.346 -3.546 -10.928 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.550 -5.318 -8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.500 -5.291 -9.514 1.00 0.00 H new ATOM 230 N SER A 16 -1.825 0.003 -5.981 1.00 0.00 N ATOM 231 CA SER A 16 -1.455 1.410 -5.902 1.00 0.00 C ATOM 232 C SER A 16 -0.112 1.583 -5.198 1.00 0.00 C ATOM 233 O SER A 16 0.710 2.404 -5.603 1.00 0.00 O ATOM 234 CB SER A 16 -2.533 2.195 -5.155 1.00 0.00 C ATOM 235 OG SER A 16 -2.166 3.567 -5.112 1.00 0.00 O ATOM 0 H SER A 16 -2.671 -0.243 -5.466 1.00 0.00 H new ATOM 0 HA SER A 16 -1.365 1.794 -6.918 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.495 2.079 -5.653 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.649 1.805 -4.144 1.00 0.00 H new ATOM 0 HG SER A 16 -2.963 4.123 -5.241 1.00 0.00 H new ATOM 241 N CYS A 17 0.102 0.811 -4.136 1.00 0.00 N ATOM 242 CA CYS A 17 1.343 0.896 -3.376 1.00 0.00 C ATOM 243 C CYS A 17 2.456 0.121 -4.072 1.00 0.00 C ATOM 244 O CYS A 17 3.637 0.362 -3.821 1.00 0.00 O ATOM 245 CB CYS A 17 1.124 0.331 -1.972 1.00 0.00 C ATOM 246 SG CYS A 17 0.631 1.661 -0.845 1.00 0.00 S ATOM 0 H CYS A 17 -0.564 0.123 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 17 1.639 1.943 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.355 -0.441 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.038 -0.142 -1.614 1.00 0.00 H new HETATM 251 N NH2 A 18 2.148 -0.801 -4.942 1.00 0.00 N TER 254 NH2 A 18