USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 137:sc= 0.0295 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.138 K(o=-0.14,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.195 -5.013 8.628 1.00 1.00 N ATOM 2 CA GLU A 1 -1.811 -4.875 9.164 1.00 1.00 C ATOM 3 C GLU A 1 -1.523 -3.406 9.443 1.00 1.00 C ATOM 4 O GLU A 1 -1.932 -2.526 8.685 1.00 1.00 O ATOM 5 CB GLU A 1 -0.813 -5.420 8.139 1.00 1.00 C ATOM 6 CG GLU A 1 0.603 -5.346 8.713 1.00 1.00 C ATOM 7 CD GLU A 1 1.598 -5.941 7.724 1.00 1.00 C ATOM 8 OE1 GLU A 1 1.213 -6.169 6.589 1.00 1.00 O ATOM 9 OE2 GLU A 1 2.733 -6.163 8.116 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.194 -5.682 7.832 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.824 -5.367 9.377 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.534 -4.086 8.300 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.715 -5.441 10.091 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.061 -6.451 7.887 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -0.873 -4.844 7.216 1.00 1.00 H new ATOM 0 HG2 GLU A 1 0.864 -4.309 8.925 1.00 1.00 H new ATOM 0 HG3 GLU A 1 0.650 -5.887 9.658 1.00 1.00 H new ATOM 18 N LEU A 2 -0.818 -3.145 10.538 1.00 1.00 N ATOM 19 CA LEU A 2 -0.483 -1.779 10.909 1.00 1.00 C ATOM 20 C LEU A 2 0.477 -1.176 9.890 1.00 1.00 C ATOM 21 O LEU A 2 0.335 -0.018 9.498 1.00 1.00 O ATOM 22 CB LEU A 2 0.163 -1.751 12.299 1.00 1.00 C ATOM 23 CG LEU A 2 -0.888 -2.047 13.381 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.274 -3.533 13.366 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.309 -1.686 14.753 1.00 1.00 C ATOM 0 H LEU A 2 -0.470 -3.858 11.180 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.401 -1.192 10.928 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.965 -2.488 12.350 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.615 -0.775 12.478 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.780 -1.453 13.181 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -2.019 -3.723 14.139 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.688 -3.792 12.391 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.390 -4.141 13.557 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.049 -1.893 15.526 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.586 -2.280 14.938 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.051 -0.627 14.772 1.00 1.00 H new ATOM 37 N TYR A 3 1.451 -1.974 9.458 1.00 1.00 N ATOM 38 CA TYR A 3 2.430 -1.514 8.475 1.00 1.00 C ATOM 39 C TYR A 3 1.940 -1.819 7.062 1.00 1.00 C ATOM 40 O TYR A 3 1.854 -2.979 6.662 1.00 1.00 O ATOM 41 CB TYR A 3 3.768 -2.218 8.714 1.00 1.00 C ATOM 42 CG TYR A 3 4.830 -1.601 7.836 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.519 -0.459 8.267 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.132 -2.172 6.594 1.00 1.00 C ATOM 45 CE1 TYR A 3 6.507 0.110 7.454 1.00 1.00 C ATOM 46 CE2 TYR A 3 6.121 -1.604 5.783 1.00 1.00 C ATOM 47 CZ TYR A 3 6.808 -0.463 6.213 1.00 1.00 C ATOM 48 OH TYR A 3 7.784 0.096 5.414 1.00 1.00 O ATOM 0 H TYR A 3 1.583 -2.936 9.770 1.00 1.00 H new ATOM 0 HA TYR A 3 2.559 -0.437 8.582 1.00 1.00 H new ATOM 0 HB2 TYR A 3 4.054 -2.132 9.762 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.675 -3.282 8.496 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.288 -0.018 9.226 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.601 -3.052 6.261 1.00 1.00 H new ATOM 0 HE1 TYR A 3 7.037 0.991 7.785 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.354 -2.046 4.826 1.00 1.00 H new ATOM 0 HH TYR A 3 7.869 -0.425 4.588 1.00 1.00 H new ATOM 58 N GLU A 4 1.618 -0.766 6.314 1.00 1.00 N ATOM 59 CA GLU A 4 1.133 -0.917 4.941 1.00 1.00 C ATOM 60 C GLU A 4 2.258 -0.674 3.941 1.00 1.00 C ATOM 61 O GLU A 4 3.101 0.199 4.142 1.00 1.00 O ATOM 62 CB GLU A 4 -0.005 0.073 4.682 1.00 1.00 C ATOM 63 CG GLU A 4 0.483 1.500 4.936 1.00 1.00 C ATOM 64 CD GLU A 4 -0.658 2.487 4.706 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.780 2.153 5.048 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.392 3.561 4.194 1.00 1.00 O ATOM 0 H GLU A 4 1.683 0.200 6.634 1.00 1.00 H new ATOM 0 HA GLU A 4 0.768 -1.936 4.815 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.357 -0.024 3.655 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.851 -0.153 5.331 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.854 1.591 5.957 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.316 1.732 4.273 1.00 1.00 H new ATOM 73 N ASN A 5 2.263 -1.451 2.857 1.00 1.00 N ATOM 74 CA ASN A 5 3.285 -1.314 1.821 1.00 1.00 C ATOM 75 C ASN A 5 2.735 -0.465 0.668 1.00 1.00 C ATOM 76 O ASN A 5 1.540 -0.477 0.400 1.00 1.00 O ATOM 77 CB ASN A 5 3.698 -2.704 1.331 1.00 1.00 C ATOM 78 CG ASN A 5 4.115 -3.565 2.520 1.00 1.00 C ATOM 79 OD1 ASN A 5 3.372 -4.452 2.936 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.270 -3.355 3.092 1.00 1.00 N ATOM 0 H ASN A 5 1.573 -2.179 2.675 1.00 1.00 H new ATOM 0 HA ASN A 5 4.164 -0.814 2.226 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.870 -3.175 0.802 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.523 -2.621 0.623 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.558 -3.927 3.886 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.885 -2.619 2.745 1.00 1.00 H new ATOM 87 N LYS A 6 3.610 0.296 0.018 1.00 1.00 N ATOM 88 CA LYS A 6 3.203 1.188 -1.075 1.00 1.00 C ATOM 89 C LYS A 6 2.986 0.510 -2.454 1.00 1.00 C ATOM 90 O LYS A 6 2.438 1.152 -3.339 1.00 1.00 O ATOM 91 CB LYS A 6 4.254 2.292 -1.235 1.00 1.00 C ATOM 92 CG LYS A 6 4.393 3.091 0.077 1.00 1.00 C ATOM 93 CD LYS A 6 3.366 4.231 0.115 1.00 1.00 C ATOM 94 CE LYS A 6 3.525 5.023 1.416 1.00 1.00 C ATOM 95 NZ LYS A 6 2.847 6.341 1.280 1.00 1.00 N ATOM 0 H LYS A 6 4.608 0.316 0.226 1.00 1.00 H new ATOM 0 HA LYS A 6 2.227 1.572 -0.780 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.214 1.853 -1.505 1.00 1.00 H new ATOM 0 HB3 LYS A 6 3.969 2.960 -2.048 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.245 2.430 0.931 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.401 3.497 0.159 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.506 4.889 -0.743 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.356 3.827 0.045 1.00 1.00 H new ATOM 0 HE2 LYS A 6 3.096 4.465 2.249 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.582 5.167 1.640 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.955 6.879 2.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.276 6.873 0.496 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.836 6.193 1.086 1.00 1.00 H new ATOM 109 N PRO A 7 3.382 -0.729 -2.682 1.00 1.00 N ATOM 110 CA PRO A 7 3.204 -1.414 -3.983 1.00 1.00 C ATOM 111 C PRO A 7 2.016 -2.358 -3.934 1.00 1.00 C ATOM 112 O PRO A 7 1.618 -2.953 -4.936 1.00 1.00 O ATOM 113 CB PRO A 7 4.496 -2.176 -4.098 1.00 1.00 C ATOM 114 CG PRO A 7 4.758 -2.644 -2.696 1.00 1.00 C ATOM 115 CD PRO A 7 4.022 -1.651 -1.763 1.00 1.00 C ATOM 0 HA PRO A 7 3.007 -0.745 -4.821 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.407 -3.014 -4.790 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.303 -1.543 -4.466 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.391 -3.660 -2.550 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.827 -2.658 -2.484 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.293 -2.159 -1.132 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.716 -1.137 -1.098 1.00 1.00 H new ATOM 123 N ARG A 8 1.415 -2.420 -2.748 1.00 1.00 N ATOM 124 CA ARG A 8 0.213 -3.208 -2.516 1.00 1.00 C ATOM 125 C ARG A 8 -0.918 -2.200 -2.383 1.00 1.00 C ATOM 126 O ARG A 8 -2.057 -2.440 -2.787 1.00 1.00 O ATOM 127 CB ARG A 8 0.377 -4.085 -1.238 1.00 1.00 C ATOM 128 CG ARG A 8 -0.377 -3.498 -0.031 1.00 1.00 C ATOM 129 CD ARG A 8 -0.096 -4.348 1.211 1.00 1.00 C ATOM 130 NE ARG A 8 -0.616 -5.698 1.026 1.00 1.00 N ATOM 131 CZ ARG A 8 -1.894 -5.983 1.259 1.00 1.00 C ATOM 132 NH1 ARG A 8 -2.708 -5.047 1.664 1.00 1.00 N ATOM 133 NH2 ARG A 8 -2.333 -7.200 1.083 1.00 1.00 N ATOM 0 H ARG A 8 1.750 -1.924 -1.922 1.00 1.00 H new ATOM 0 HA ARG A 8 0.010 -3.905 -3.329 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.009 -5.091 -1.440 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.436 -4.175 -0.994 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.063 -2.469 0.141 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.448 -3.475 -0.234 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.977 -4.386 1.399 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.557 -3.890 2.086 1.00 1.00 H new ATOM 0 HE ARG A 8 0.012 -6.438 0.712 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.364 -4.097 1.802 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -3.688 -5.266 1.843 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.696 -7.931 0.767 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -3.313 -7.419 1.261 1.00 1.00 H new ATOM 147 N ARG A 9 -0.546 -1.039 -1.824 1.00 1.00 N ATOM 148 CA ARG A 9 -1.462 0.079 -1.629 1.00 1.00 C ATOM 149 C ARG A 9 -0.970 1.347 -2.375 1.00 1.00 C ATOM 150 O ARG A 9 -1.020 2.452 -1.835 1.00 1.00 O ATOM 151 CB ARG A 9 -1.585 0.342 -0.113 1.00 1.00 C ATOM 152 CG ARG A 9 -2.827 -0.362 0.458 1.00 1.00 C ATOM 153 CD ARG A 9 -2.707 -0.482 1.982 1.00 1.00 C ATOM 154 NE ARG A 9 -4.026 -0.659 2.580 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.837 0.377 2.766 1.00 1.00 C ATOM 156 NH1 ARG A 9 -4.469 1.570 2.388 1.00 1.00 N ATOM 157 NH2 ARG A 9 -6.004 0.200 3.326 1.00 1.00 N ATOM 0 H ARG A 9 0.402 -0.855 -1.496 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.439 -0.171 -2.044 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.691 -0.015 0.398 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.651 1.414 0.072 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.725 0.199 0.199 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.930 -1.352 0.014 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.067 -1.327 2.238 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.233 0.411 2.388 1.00 1.00 H new ATOM 0 HE ARG A 9 -4.330 -1.592 2.859 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.558 1.708 1.949 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.092 2.365 2.531 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -6.292 -0.733 3.620 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -6.627 0.995 3.469 1.00 1.00 H new ATOM 171 N PRO A 10 -0.494 1.213 -3.590 1.00 1.00 N ATOM 172 CA PRO A 10 0.016 2.365 -4.392 1.00 1.00 C ATOM 173 C PRO A 10 -1.115 3.315 -4.792 1.00 1.00 C ATOM 174 O PRO A 10 -2.273 2.909 -4.885 1.00 1.00 O ATOM 175 CB PRO A 10 0.665 1.699 -5.621 1.00 1.00 C ATOM 176 CG PRO A 10 -0.029 0.387 -5.751 1.00 1.00 C ATOM 177 CD PRO A 10 -0.386 -0.041 -4.330 1.00 1.00 C ATOM 0 HA PRO A 10 0.719 2.986 -3.836 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.534 2.307 -6.516 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.738 1.567 -5.480 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.923 0.478 -6.368 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.615 -0.350 -6.230 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.322 -0.598 -4.306 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.381 -0.688 -3.905 1.00 1.00 H new ATOM 185 N TYR A 11 -0.774 4.579 -5.025 1.00 1.00 N ATOM 186 CA TYR A 11 -1.779 5.565 -5.408 1.00 1.00 C ATOM 187 C TYR A 11 -2.327 5.262 -6.800 1.00 1.00 C ATOM 188 O TYR A 11 -3.330 5.840 -7.219 1.00 1.00 O ATOM 189 CB TYR A 11 -1.171 6.969 -5.398 1.00 1.00 C ATOM 190 CG TYR A 11 -0.685 7.303 -4.008 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.623 6.976 -3.626 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.538 7.944 -3.103 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.074 7.289 -2.338 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.087 8.256 -1.816 1.00 1.00 C ATOM 195 CZ TYR A 11 0.219 7.928 -1.434 1.00 1.00 C ATOM 196 OH TYR A 11 0.665 8.239 -0.164 1.00 1.00 O ATOM 0 H TYR A 11 0.177 4.941 -4.957 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.595 5.516 -4.687 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.344 7.023 -6.106 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.913 7.700 -5.720 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.283 6.483 -4.325 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.545 8.198 -3.398 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.082 7.037 -2.043 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.746 8.750 -1.117 1.00 1.00 H new ATOM 0 HH TYR A 11 -0.053 8.681 0.336 1.00 1.00 H new ATOM 206 N ILE A 12 -1.668 4.354 -7.509 1.00 1.00 N ATOM 207 CA ILE A 12 -2.107 3.982 -8.849 1.00 1.00 C ATOM 208 C ILE A 12 -3.488 3.338 -8.791 1.00 1.00 C ATOM 209 O ILE A 12 -4.364 3.645 -9.599 1.00 1.00 O ATOM 210 CB ILE A 12 -1.111 3.004 -9.477 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.308 3.596 -9.425 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.507 2.719 -10.927 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.348 4.974 -10.099 1.00 1.00 C ATOM 0 H ILE A 12 -0.835 3.865 -7.183 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.159 4.883 -9.460 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.125 2.070 -8.915 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.633 3.684 -8.388 1.00 1.00 H new ATOM 0 HG13 ILE A 12 1.006 2.923 -9.922 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.794 2.022 -11.369 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.505 2.282 -10.952 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.504 3.650 -11.495 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.361 5.374 -10.050 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.045 4.878 -11.142 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.334 5.651 -9.584 1.00 1.00 H new ATOM 225 N LEU A 13 -3.673 2.444 -7.828 1.00 1.00 N ATOM 226 CA LEU A 13 -4.950 1.759 -7.667 1.00 1.00 C ATOM 227 C LEU A 13 -5.959 2.668 -6.973 1.00 1.00 C ATOM 228 O LEU A 13 -5.543 3.683 -6.437 1.00 1.00 O ATOM 229 CB LEU A 13 -4.755 0.489 -6.835 1.00 1.00 C ATOM 230 CG LEU A 13 -3.741 -0.436 -7.520 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.483 -1.650 -6.622 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.286 -0.909 -8.881 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.133 2.337 -6.986 1.00 1.00 O ATOM 0 H LEU A 13 -2.959 2.177 -7.150 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.330 1.496 -8.654 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.405 0.749 -5.836 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.708 -0.027 -6.715 1.00 1.00 H new ATOM 0 HG LEU A 13 -2.812 0.109 -7.684 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -2.763 -2.312 -7.103 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.085 -1.316 -5.664 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.417 -2.187 -6.459 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.557 -1.565 -9.357 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.219 -1.452 -8.730 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.468 -0.045 -9.520 1.00 1.00 H new TER 245 LEU A 13