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 Single : A 1 GLU N :NH3+ -168:sc= -0.0669 (180deg=-0.428) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.624 K(o=-0.62,f=-3.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.001 -8.989 9.763 1.00 1.00 N ATOM 2 CA GLU A 1 -4.036 -9.825 8.996 1.00 1.00 C ATOM 3 C GLU A 1 -3.959 -9.314 7.561 1.00 1.00 C ATOM 4 O GLU A 1 -2.947 -9.484 6.882 1.00 1.00 O ATOM 5 CB GLU A 1 -4.506 -11.282 9.008 1.00 1.00 C ATOM 6 CG GLU A 1 -3.476 -12.162 8.297 1.00 1.00 C ATOM 7 CD GLU A 1 -3.925 -13.619 8.338 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.815 -13.921 9.115 1.00 1.00 O ATOM 9 OE2 GLU A 1 -3.373 -14.410 7.590 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.909 -9.196 10.778 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.799 -7.983 9.595 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.970 -9.204 9.452 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.048 -9.765 9.453 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.642 -11.622 10.035 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -5.474 -11.366 8.513 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.358 -11.837 7.263 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.503 -12.058 8.776 1.00 1.00 H new ATOM 18 N LEU A 2 -5.040 -8.693 7.110 1.00 1.00 N ATOM 19 CA LEU A 2 -5.101 -8.160 5.755 1.00 1.00 C ATOM 20 C LEU A 2 -4.296 -6.868 5.652 1.00 1.00 C ATOM 21 O LEU A 2 -3.681 -6.431 6.624 1.00 1.00 O ATOM 22 CB LEU A 2 -6.557 -7.892 5.376 1.00 1.00 C ATOM 23 CG LEU A 2 -7.389 -9.156 5.616 1.00 1.00 C ATOM 24 CD1 LEU A 2 -8.858 -8.860 5.300 1.00 1.00 C ATOM 25 CD2 LEU A 2 -6.889 -10.298 4.715 1.00 1.00 C ATOM 0 H LEU A 2 -5.886 -8.546 7.661 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.674 -8.892 5.070 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.952 -7.066 5.968 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -6.622 -7.594 4.330 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.289 -9.459 6.658 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.454 -9.757 5.469 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.215 -8.059 5.947 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -8.951 -8.553 4.258 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -7.487 -11.191 4.894 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.981 -10.003 3.670 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.844 -10.510 4.942 1.00 1.00 H new ATOM 37 N TYR A 3 -4.302 -6.265 4.468 1.00 1.00 N ATOM 38 CA TYR A 3 -3.565 -5.024 4.252 1.00 1.00 C ATOM 39 C TYR A 3 -3.977 -3.977 5.281 1.00 1.00 C ATOM 40 O TYR A 3 -5.018 -3.334 5.145 1.00 1.00 O ATOM 41 CB TYR A 3 -3.842 -4.496 2.844 1.00 1.00 C ATOM 42 CG TYR A 3 -3.452 -5.543 1.829 1.00 1.00 C ATOM 43 CD1 TYR A 3 -2.137 -5.601 1.351 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.406 -6.458 1.368 1.00 1.00 C ATOM 45 CE1 TYR A 3 -1.776 -6.575 0.411 1.00 1.00 C ATOM 46 CE2 TYR A 3 -4.045 -7.432 0.429 1.00 1.00 C ATOM 47 CZ TYR A 3 -2.730 -7.490 -0.049 1.00 1.00 C ATOM 48 OH TYR A 3 -2.376 -8.452 -0.973 1.00 1.00 O ATOM 0 H TYR A 3 -4.804 -6.611 3.650 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.500 -5.226 4.361 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -4.898 -4.247 2.738 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -3.279 -3.579 2.671 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -1.401 -4.895 1.707 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -5.420 -6.413 1.737 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -0.762 -6.620 0.042 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -4.781 -8.138 0.073 1.00 1.00 H new ATOM 0 HH TYR A 3 -3.156 -9.006 -1.184 1.00 1.00 H new ATOM 58 N GLU A 4 -3.154 -3.815 6.312 1.00 1.00 N ATOM 59 CA GLU A 4 -3.438 -2.846 7.364 1.00 1.00 C ATOM 60 C GLU A 4 -3.359 -1.422 6.824 1.00 1.00 C ATOM 61 O GLU A 4 -4.188 -0.576 7.161 1.00 1.00 O ATOM 62 CB GLU A 4 -2.438 -3.021 8.511 1.00 1.00 C ATOM 63 CG GLU A 4 -2.776 -2.051 9.647 1.00 1.00 C ATOM 64 CD GLU A 4 -1.835 -2.280 10.825 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.861 -2.992 10.649 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.104 -1.742 11.886 1.00 1.00 O ATOM 0 H GLU A 4 -2.289 -4.340 6.441 1.00 1.00 H new ATOM 0 HA GLU A 4 -4.449 -3.020 7.731 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -2.466 -4.047 8.877 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.425 -2.838 8.153 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.689 -1.023 9.296 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -3.809 -2.194 9.963 1.00 1.00 H new ATOM 73 N ASN A 5 -2.356 -1.160 5.992 1.00 1.00 N ATOM 74 CA ASN A 5 -2.186 0.171 5.423 1.00 1.00 C ATOM 75 C ASN A 5 -1.268 0.132 4.204 1.00 1.00 C ATOM 76 O ASN A 5 -0.569 -0.854 3.970 1.00 1.00 O ATOM 77 CB ASN A 5 -1.594 1.114 6.473 1.00 1.00 C ATOM 78 CG ASN A 5 -1.647 2.553 5.975 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.596 2.942 5.296 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.674 3.373 6.270 1.00 1.00 N ATOM 0 H ASN A 5 -1.657 -1.843 5.700 1.00 1.00 H new ATOM 0 HA ASN A 5 -3.165 0.534 5.111 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.148 1.024 7.407 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.563 0.832 6.686 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -0.701 4.337 5.937 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.113 3.050 6.833 1.00 1.00 H new ATOM 87 N LYS A 6 -1.273 1.218 3.438 1.00 1.00 N ATOM 88 CA LYS A 6 -0.435 1.314 2.248 1.00 1.00 C ATOM 89 C LYS A 6 0.999 1.644 2.649 1.00 1.00 C ATOM 90 O LYS A 6 1.224 2.251 3.695 1.00 1.00 O ATOM 91 CB LYS A 6 -0.968 2.428 1.336 1.00 1.00 C ATOM 92 CG LYS A 6 -2.206 1.931 0.578 1.00 1.00 C ATOM 93 CD LYS A 6 -2.782 3.059 -0.297 1.00 1.00 C ATOM 94 CE LYS A 6 -3.682 3.977 0.540 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.357 4.958 -0.356 1.00 1.00 N ATOM 0 H LYS A 6 -1.846 2.042 3.619 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.455 0.360 1.720 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.222 3.306 1.930 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.196 2.733 0.630 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.941 1.077 -0.045 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.961 1.588 1.285 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.970 3.638 -0.737 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.353 2.633 -1.122 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.425 3.386 1.076 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.089 4.501 1.290 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.968 5.582 0.209 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.640 5.529 -0.848 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.935 4.449 -1.055 1.00 1.00 H new ATOM 109 N PRO A 7 1.972 1.296 1.841 1.00 1.00 N ATOM 110 CA PRO A 7 3.389 1.612 2.135 1.00 1.00 C ATOM 111 C PRO A 7 3.692 3.017 1.636 1.00 1.00 C ATOM 112 O PRO A 7 3.095 3.985 2.107 1.00 1.00 O ATOM 113 CB PRO A 7 4.129 0.551 1.332 1.00 1.00 C ATOM 114 CG PRO A 7 3.318 0.461 0.089 1.00 1.00 C ATOM 115 CD PRO A 7 1.858 0.571 0.554 1.00 1.00 C ATOM 0 HA PRO A 7 3.661 1.599 3.190 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.158 0.844 1.124 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.169 -0.402 1.860 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.572 1.262 -0.606 1.00 1.00 H new ATOM 0 HG3 PRO A 7 3.496 -0.480 -0.431 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.246 1.117 -0.164 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.400 -0.410 0.682 1.00 1.00 H new ATOM 123 N ARG A 8 4.567 3.132 0.645 1.00 1.00 N ATOM 124 CA ARG A 8 4.860 4.435 0.069 1.00 1.00 C ATOM 125 C ARG A 8 3.807 4.715 -0.993 1.00 1.00 C ATOM 126 O ARG A 8 2.636 4.925 -0.675 1.00 1.00 O ATOM 127 CB ARG A 8 6.277 4.453 -0.522 1.00 1.00 C ATOM 128 CG ARG A 8 6.628 5.866 -1.008 1.00 1.00 C ATOM 129 CD ARG A 8 8.088 5.896 -1.464 1.00 1.00 C ATOM 130 NE ARG A 8 8.973 5.704 -0.320 1.00 1.00 N ATOM 131 CZ ARG A 8 10.291 5.630 -0.474 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.820 5.727 -1.663 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.059 5.458 0.568 1.00 1.00 N ATOM 0 H ARG A 8 5.078 2.353 0.230 1.00 1.00 H new ATOM 0 HA ARG A 8 4.827 5.213 0.832 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.997 4.129 0.230 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.343 3.748 -1.351 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.972 6.154 -1.830 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.470 6.588 -0.207 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.262 5.115 -2.204 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.307 6.848 -1.948 1.00 1.00 H new ATOM 0 HE ARG A 8 8.573 5.625 0.615 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.222 5.860 -2.478 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.832 5.670 -1.777 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.647 5.381 1.498 1.00 1.00 H new ATOM 0 HH22 ARG A 8 12.071 5.401 0.452 1.00 1.00 H new ATOM 147 N ARG A 9 4.213 4.660 -2.256 1.00 1.00 N ATOM 148 CA ARG A 9 3.286 4.845 -3.362 1.00 1.00 C ATOM 149 C ARG A 9 2.874 3.453 -3.850 1.00 1.00 C ATOM 150 O ARG A 9 3.742 2.663 -4.222 1.00 1.00 O ATOM 151 CB ARG A 9 3.974 5.621 -4.496 1.00 1.00 C ATOM 152 CG ARG A 9 3.957 7.132 -4.195 1.00 1.00 C ATOM 153 CD ARG A 9 2.643 7.760 -4.684 1.00 1.00 C ATOM 154 NE ARG A 9 2.375 8.997 -3.959 1.00 1.00 N ATOM 155 CZ ARG A 9 1.175 9.568 -3.997 1.00 1.00 C ATOM 156 NH1 ARG A 9 0.218 9.025 -4.699 1.00 1.00 N ATOM 157 NH2 ARG A 9 0.953 10.670 -3.337 1.00 1.00 N ATOM 0 H ARG A 9 5.178 4.489 -2.538 1.00 1.00 H new ATOM 0 HA ARG A 9 2.412 5.414 -3.045 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.002 5.277 -4.610 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.466 5.425 -5.440 1.00 1.00 H new ATOM 0 HG2 ARG A 9 4.070 7.297 -3.124 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.803 7.616 -4.683 1.00 1.00 H new ATOM 0 HD2 ARG A 9 2.704 7.963 -5.753 1.00 1.00 H new ATOM 0 HD3 ARG A 9 1.821 7.059 -4.539 1.00 1.00 H new ATOM 0 HE ARG A 9 3.120 9.431 -3.414 1.00 1.00 H new ATOM 0 HH11 ARG A 9 0.391 8.164 -5.217 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -0.703 9.462 -4.729 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.701 11.096 -2.790 1.00 1.00 H new ATOM 0 HH22 ARG A 9 0.031 11.106 -3.368 1.00 1.00 H new ATOM 171 N PRO A 10 1.608 3.098 -3.836 1.00 1.00 N ATOM 172 CA PRO A 10 1.192 1.734 -4.267 1.00 1.00 C ATOM 173 C PRO A 10 1.307 1.555 -5.781 1.00 1.00 C ATOM 174 O PRO A 10 0.325 1.707 -6.507 1.00 1.00 O ATOM 175 CB PRO A 10 -0.264 1.634 -3.791 1.00 1.00 C ATOM 176 CG PRO A 10 -0.761 3.044 -3.784 1.00 1.00 C ATOM 177 CD PRO A 10 0.447 3.919 -3.433 1.00 1.00 C ATOM 0 HA PRO A 10 1.826 0.951 -3.850 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.857 1.009 -4.459 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.326 1.188 -2.798 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.171 3.318 -4.756 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -1.560 3.172 -3.054 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.423 4.868 -3.969 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.474 4.155 -2.369 1.00 1.00 H new ATOM 185 N TYR A 11 2.519 1.231 -6.236 1.00 1.00 N ATOM 186 CA TYR A 11 2.796 1.024 -7.664 1.00 1.00 C ATOM 187 C TYR A 11 1.884 1.874 -8.549 1.00 1.00 C ATOM 188 O TYR A 11 1.040 1.345 -9.273 1.00 1.00 O ATOM 189 CB TYR A 11 2.614 -0.453 -8.019 1.00 1.00 C ATOM 190 CG TYR A 11 2.987 -0.671 -9.467 1.00 1.00 C ATOM 191 CD1 TYR A 11 4.333 -0.686 -9.848 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.986 -0.856 -10.431 1.00 1.00 C ATOM 193 CE1 TYR A 11 4.680 -0.887 -11.188 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.334 -1.058 -11.772 1.00 1.00 C ATOM 195 CZ TYR A 11 3.682 -1.074 -12.151 1.00 1.00 C ATOM 196 OH TYR A 11 4.024 -1.273 -13.473 1.00 1.00 O ATOM 0 H TYR A 11 3.332 1.105 -5.633 1.00 1.00 H new ATOM 0 HA TYR A 11 3.826 1.330 -7.847 1.00 1.00 H new ATOM 0 HB2 TYR A 11 3.237 -1.073 -7.374 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.580 -0.755 -7.849 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.105 -0.542 -9.107 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.946 -0.843 -10.139 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.720 -0.898 -11.480 1.00 1.00 H new ATOM 0 HE2 TYR A 11 1.563 -1.202 -12.514 1.00 1.00 H new ATOM 0 HH TYR A 11 3.211 -1.387 -14.008 1.00 1.00 H new ATOM 206 N ILE A 12 2.063 3.192 -8.489 1.00 1.00 N ATOM 207 CA ILE A 12 1.256 4.115 -9.291 1.00 1.00 C ATOM 208 C ILE A 12 2.137 5.189 -9.919 1.00 1.00 C ATOM 209 O ILE A 12 2.972 5.795 -9.247 1.00 1.00 O ATOM 210 CB ILE A 12 0.188 4.773 -8.413 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.708 5.658 -9.284 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.860 5.631 -7.340 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.955 6.057 -8.491 1.00 1.00 C ATOM 0 H ILE A 12 2.757 3.646 -7.896 1.00 1.00 H new ATOM 0 HA ILE A 12 0.772 3.549 -10.087 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.413 4.001 -7.933 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.163 6.548 -9.598 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.995 5.124 -10.190 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.097 6.098 -6.717 1.00 1.00 H new ATOM 0 HG22 ILE A 12 1.500 5.003 -6.720 1.00 1.00 H new ATOM 0 HG23 ILE A 12 1.462 6.404 -7.817 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.594 6.687 -9.110 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.503 5.161 -8.199 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.658 6.608 -7.598 1.00 1.00 H new ATOM 225 N LEU A 13 1.946 5.419 -11.215 1.00 1.00 N ATOM 226 CA LEU A 13 2.727 6.422 -11.929 1.00 1.00 C ATOM 227 C LEU A 13 2.026 6.806 -13.231 1.00 1.00 C ATOM 228 O LEU A 13 1.445 7.878 -13.271 1.00 1.00 O ATOM 229 CB LEU A 13 4.134 5.869 -12.222 1.00 1.00 C ATOM 230 CG LEU A 13 5.157 7.013 -12.378 1.00 1.00 C ATOM 231 CD1 LEU A 13 4.671 8.006 -13.440 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.370 7.744 -11.033 1.00 1.00 C ATOM 233 OXT LEU A 13 2.081 6.024 -14.165 1.00 1.00 O ATOM 0 H LEU A 13 1.261 4.927 -11.789 1.00 1.00 H new ATOM 0 HA LEU A 13 2.818 7.314 -11.309 1.00 1.00 H new ATOM 0 HB2 LEU A 13 4.444 5.207 -11.413 1.00 1.00 H new ATOM 0 HB3 LEU A 13 4.111 5.270 -13.133 1.00 1.00 H new ATOM 0 HG LEU A 13 6.109 6.585 -12.693 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.398 8.811 -13.545 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.559 7.492 -14.395 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.710 8.422 -13.137 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.095 8.547 -11.166 1.00 1.00 H new ATOM 0 HD22 LEU A 13 4.423 8.163 -10.693 1.00 1.00 H new ATOM 0 HD23 LEU A 13 5.742 7.038 -10.290 1.00 1.00 H new TER 245 LEU A 13