USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 GLY N :NH3+ -104:sc= 0.0964 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0419 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.599 6.809 -3.720 1.00 0.00 N ATOM 2 CA GLY A 1 -3.124 6.614 -2.322 1.00 0.00 C ATOM 3 C GLY A 1 -2.685 5.161 -2.127 1.00 0.00 C ATOM 4 O GLY A 1 -2.991 4.299 -2.927 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.872 7.313 -4.267 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.781 5.883 -4.157 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.477 7.367 -3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.293 7.287 -2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.919 6.862 -1.619 1.00 0.00 H new ATOM 8 N CYS A 2 -1.972 4.883 -1.070 1.00 0.00 N ATOM 9 CA CYS A 2 -1.515 3.484 -0.826 1.00 0.00 C ATOM 10 C CYS A 2 -2.053 2.975 0.513 1.00 0.00 C ATOM 11 O CYS A 2 -2.296 1.797 0.687 1.00 0.00 O ATOM 12 CB CYS A 2 0.012 3.567 -0.790 1.00 0.00 C ATOM 13 SG CYS A 2 0.670 3.306 -2.455 1.00 0.00 S ATOM 0 H CYS A 2 -1.686 5.563 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.870 2.796 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.325 4.540 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.412 2.817 -0.108 1.00 0.00 H new ATOM 18 N CYS A 3 -2.237 3.850 1.462 1.00 0.00 N ATOM 19 CA CYS A 3 -2.755 3.415 2.789 1.00 0.00 C ATOM 20 C CYS A 3 -4.182 2.874 2.652 1.00 0.00 C ATOM 21 O CYS A 3 -4.547 1.898 3.277 1.00 0.00 O ATOM 22 CB CYS A 3 -2.738 4.677 3.653 1.00 0.00 C ATOM 23 SG CYS A 3 -1.087 4.902 4.359 1.00 0.00 S ATOM 0 H CYS A 3 -2.051 4.849 1.376 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.156 2.615 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.010 5.545 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.478 4.596 4.449 1.00 0.00 H new ATOM 28 N SER A 4 -4.991 3.500 1.841 1.00 0.00 N ATOM 29 CA SER A 4 -6.392 3.017 1.669 1.00 0.00 C ATOM 30 C SER A 4 -6.492 2.105 0.442 1.00 0.00 C ATOM 31 O SER A 4 -7.563 1.869 -0.083 1.00 0.00 O ATOM 32 CB SER A 4 -7.226 4.281 1.468 1.00 0.00 C ATOM 33 OG SER A 4 -6.622 5.089 0.467 1.00 0.00 O ATOM 0 H SER A 4 -4.744 4.323 1.291 1.00 0.00 H new ATOM 0 HA SER A 4 -6.735 2.435 2.524 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.242 4.017 1.174 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.299 4.835 2.404 1.00 0.00 H new ATOM 0 HG SER A 4 -7.156 5.900 0.335 1.00 0.00 H new ATOM 39 N ASP A 5 -5.385 1.591 -0.018 1.00 0.00 N ATOM 40 CA ASP A 5 -5.417 0.696 -1.210 1.00 0.00 C ATOM 41 C ASP A 5 -4.984 -0.720 -0.814 1.00 0.00 C ATOM 42 O ASP A 5 -4.248 -0.899 0.135 1.00 0.00 O ATOM 43 CB ASP A 5 -4.415 1.310 -2.188 1.00 0.00 C ATOM 44 CG ASP A 5 -4.849 1.012 -3.625 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.890 1.509 -4.023 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.136 0.291 -4.301 1.00 0.00 O ATOM 0 H ASP A 5 -4.459 1.752 0.380 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.413 0.615 -1.644 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.353 2.387 -2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.420 0.904 -2.007 1.00 0.00 H new ATOM 51 N PRO A 6 -5.456 -1.682 -1.561 1.00 0.00 N ATOM 52 CA PRO A 6 -5.114 -3.091 -1.289 1.00 0.00 C ATOM 53 C PRO A 6 -3.760 -3.418 -1.916 1.00 0.00 C ATOM 54 O PRO A 6 -2.971 -4.163 -1.370 1.00 0.00 O ATOM 55 CB PRO A 6 -6.234 -3.868 -1.971 1.00 0.00 C ATOM 56 CG PRO A 6 -6.747 -2.966 -3.054 1.00 0.00 C ATOM 57 CD PRO A 6 -6.342 -1.549 -2.718 1.00 0.00 C ATOM 0 HA PRO A 6 -5.032 -3.326 -0.228 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.865 -4.807 -2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.024 -4.120 -1.263 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.337 -3.260 -4.020 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.831 -3.043 -3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.831 -1.074 -3.556 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.211 -0.934 -2.483 1.00 0.00 H new ATOM 65 N ARG A 7 -3.487 -2.853 -3.060 1.00 0.00 N ATOM 66 CA ARG A 7 -2.180 -3.115 -3.727 1.00 0.00 C ATOM 67 C ARG A 7 -1.052 -2.461 -2.926 1.00 0.00 C ATOM 68 O ARG A 7 0.099 -2.837 -3.030 1.00 0.00 O ATOM 69 CB ARG A 7 -2.303 -2.471 -5.108 1.00 0.00 C ATOM 70 CG ARG A 7 -3.642 -2.862 -5.734 1.00 0.00 C ATOM 71 CD ARG A 7 -3.479 -2.999 -7.250 1.00 0.00 C ATOM 72 NE ARG A 7 -4.843 -2.778 -7.805 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.026 -2.725 -9.096 1.00 0.00 C ATOM 74 NH1 ARG A 7 -4.014 -2.872 -9.909 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.224 -2.526 -9.577 1.00 0.00 N ATOM 0 H ARG A 7 -4.112 -2.222 -3.561 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.951 -4.178 -3.797 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.232 -1.387 -5.023 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.482 -2.796 -5.747 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.993 -3.803 -5.309 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.396 -2.108 -5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.771 -2.267 -7.639 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.098 -3.984 -7.519 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.637 -2.668 -7.174 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.078 -3.029 -9.535 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.160 -2.830 -10.918 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.015 -2.412 -8.944 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.368 -2.484 -10.586 1.00 0.00 H new ATOM 89 N CYS A 8 -1.379 -1.486 -2.123 1.00 0.00 N ATOM 90 CA CYS A 8 -0.335 -0.804 -1.307 1.00 0.00 C ATOM 91 C CYS A 8 -0.556 -1.104 0.176 1.00 0.00 C ATOM 92 O CYS A 8 -0.606 -0.214 1.002 1.00 0.00 O ATOM 93 CB CYS A 8 -0.532 0.680 -1.572 1.00 0.00 C ATOM 94 SG CYS A 8 0.812 1.299 -2.614 1.00 0.00 S ATOM 0 H CYS A 8 -2.327 -1.131 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 8 0.671 -1.137 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.491 0.847 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.556 1.227 -0.630 1.00 0.00 H new ATOM 99 N ARG A 9 -0.699 -2.350 0.506 1.00 0.00 N ATOM 100 CA ARG A 9 -0.932 -2.740 1.930 1.00 0.00 C ATOM 101 C ARG A 9 -0.089 -1.879 2.881 1.00 0.00 C ATOM 102 O ARG A 9 -0.525 -0.841 3.337 1.00 0.00 O ATOM 103 CB ARG A 9 -0.525 -4.217 2.032 1.00 0.00 C ATOM 104 CG ARG A 9 0.667 -4.511 1.113 1.00 0.00 C ATOM 105 CD ARG A 9 0.198 -5.351 -0.076 1.00 0.00 C ATOM 106 NE ARG A 9 0.254 -6.761 0.405 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.387 -7.701 -0.236 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.084 -7.411 -1.303 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.333 -8.932 0.191 1.00 0.00 N ATOM 0 H ARG A 9 -0.665 -3.129 -0.152 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.973 -2.590 2.216 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.265 -4.458 3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.368 -4.852 1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.108 -3.578 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.443 -5.043 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.812 -5.077 -0.379 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.842 -5.203 -0.943 1.00 0.00 H new ATOM 0 HE ARG A 9 0.795 -6.992 1.238 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.128 -6.448 -1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.584 -8.147 -1.802 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.209 -9.159 1.024 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.833 -9.667 -0.308 1.00 0.00 H new ATOM 123 N TYR A 10 1.104 -2.304 3.196 1.00 0.00 N ATOM 124 CA TYR A 10 1.953 -1.510 4.132 1.00 0.00 C ATOM 125 C TYR A 10 2.893 -0.575 3.366 1.00 0.00 C ATOM 126 O TYR A 10 3.434 0.361 3.922 1.00 0.00 O ATOM 127 CB TYR A 10 2.757 -2.550 4.913 1.00 0.00 C ATOM 128 CG TYR A 10 1.864 -3.219 5.930 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.121 -4.351 5.572 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.775 -2.706 7.230 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.292 -4.971 6.514 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.945 -3.326 8.171 1.00 0.00 C ATOM 133 CZ TYR A 10 0.203 -4.458 7.813 1.00 0.00 C ATOM 134 OH TYR A 10 -0.615 -5.070 8.742 1.00 0.00 O ATOM 0 H TYR A 10 1.527 -3.164 2.847 1.00 0.00 H new ATOM 0 HA TYR A 10 1.351 -0.876 4.782 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.169 -3.293 4.231 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.600 -2.073 5.412 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.188 -4.746 4.569 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.347 -1.832 7.506 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.279 -5.845 6.238 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.877 -2.931 9.174 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.560 -4.589 9.594 1.00 0.00 H new ATOM 144 N ARG A 11 3.102 -0.816 2.102 1.00 0.00 N ATOM 145 CA ARG A 11 4.020 0.068 1.323 1.00 0.00 C ATOM 146 C ARG A 11 3.369 1.433 1.074 1.00 0.00 C ATOM 147 O ARG A 11 3.262 1.885 -0.049 1.00 0.00 O ATOM 148 CB ARG A 11 4.260 -0.669 0.003 1.00 0.00 C ATOM 149 CG ARG A 11 2.971 -0.687 -0.822 1.00 0.00 C ATOM 150 CD ARG A 11 2.827 -2.041 -1.526 1.00 0.00 C ATOM 151 NE ARG A 11 4.195 -2.373 -2.022 1.00 0.00 N ATOM 152 CZ ARG A 11 4.687 -1.749 -3.058 1.00 0.00 C ATOM 153 NH1 ARG A 11 3.985 -0.835 -3.669 1.00 0.00 N ATOM 154 NH2 ARG A 11 5.886 -2.041 -3.485 1.00 0.00 N ATOM 0 H ARG A 11 2.681 -1.581 1.575 1.00 0.00 H new ATOM 0 HA ARG A 11 4.952 0.261 1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.055 -0.179 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.591 -1.689 0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.112 -0.509 -0.176 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.988 0.117 -1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.461 -2.805 -0.840 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.114 -1.983 -2.348 1.00 0.00 H new ATOM 0 HE ARG A 11 4.747 -3.089 -1.550 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.048 -0.605 -3.338 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.373 -0.350 -4.478 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.437 -2.756 -3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.272 -1.554 -4.294 1.00 0.00 H new ATOM 168 N CYS A 12 2.939 2.097 2.116 1.00 0.00 N ATOM 169 CA CYS A 12 2.302 3.434 1.941 1.00 0.00 C ATOM 170 C CYS A 12 3.358 4.540 2.022 1.00 0.00 C ATOM 171 O CYS A 12 3.046 5.713 1.996 1.00 0.00 O ATOM 172 CB CYS A 12 1.310 3.555 3.100 1.00 0.00 C ATOM 173 SG CYS A 12 0.143 4.895 2.755 1.00 0.00 S ATOM 0 H CYS A 12 3.002 1.770 3.080 1.00 0.00 H new ATOM 0 HA CYS A 12 1.813 3.533 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.773 2.616 3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.843 3.752 4.030 1.00 0.00 H new ATOM 178 N ARG A 13 4.608 4.175 2.120 1.00 0.00 N ATOM 179 CA ARG A 13 5.681 5.208 2.202 1.00 0.00 C ATOM 180 C ARG A 13 6.690 5.012 1.068 1.00 0.00 C ATOM 181 O ARG A 13 7.842 4.695 1.297 1.00 0.00 O ATOM 182 CB ARG A 13 6.350 4.982 3.560 1.00 0.00 C ATOM 183 CG ARG A 13 5.535 5.674 4.655 1.00 0.00 C ATOM 184 CD ARG A 13 5.888 5.068 6.016 1.00 0.00 C ATOM 185 NE ARG A 13 4.761 4.148 6.332 1.00 0.00 N ATOM 186 CZ ARG A 13 3.625 4.626 6.765 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.473 5.914 6.927 1.00 0.00 N ATOM 188 NH2 ARG A 13 2.641 3.814 7.038 1.00 0.00 N ATOM 0 H ARG A 13 4.932 3.208 2.147 1.00 0.00 H new ATOM 0 HA ARG A 13 5.287 6.220 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.424 3.914 3.767 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.367 5.375 3.546 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.743 6.744 4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.469 5.557 4.459 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.836 4.531 5.975 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.992 5.841 6.777 1.00 0.00 H new ATOM 0 HE ARG A 13 4.876 3.142 6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.243 6.549 6.715 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.585 6.284 7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.760 2.809 6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.753 4.185 7.376 1.00 0.00 H new TER 202 ARG A 13