USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.331 6.744 -2.775 1.00 0.00 N ATOM 2 CA GLY A 1 -3.574 6.670 -1.493 1.00 0.00 C ATOM 3 C GLY A 1 -3.219 5.213 -1.195 1.00 0.00 C ATOM 4 O GLY A 1 -4.073 4.350 -1.164 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.573 7.735 -2.979 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.745 6.365 -3.546 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.204 6.184 -2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.667 7.271 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.172 7.083 -0.681 1.00 0.00 H new ATOM 8 N CYS A 2 -1.964 4.932 -0.972 1.00 0.00 N ATOM 9 CA CYS A 2 -1.557 3.527 -0.674 1.00 0.00 C ATOM 10 C CYS A 2 -2.101 3.095 0.690 1.00 0.00 C ATOM 11 O CYS A 2 -2.349 1.930 0.927 1.00 0.00 O ATOM 12 CB CYS A 2 -0.028 3.553 -0.655 1.00 0.00 C ATOM 13 SG CYS A 2 0.609 3.278 -2.325 1.00 0.00 S ATOM 0 H CYS A 2 -1.204 5.612 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.945 2.821 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.324 4.512 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.350 2.785 0.020 1.00 0.00 H new ATOM 18 N CYS A 3 -2.284 4.024 1.589 1.00 0.00 N ATOM 19 CA CYS A 3 -2.810 3.663 2.937 1.00 0.00 C ATOM 20 C CYS A 3 -4.268 3.212 2.829 1.00 0.00 C ATOM 21 O CYS A 3 -4.812 2.616 3.738 1.00 0.00 O ATOM 22 CB CYS A 3 -2.703 4.946 3.763 1.00 0.00 C ATOM 23 SG CYS A 3 -1.090 4.998 4.583 1.00 0.00 S ATOM 0 H CYS A 3 -2.092 5.016 1.449 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.256 2.842 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.825 5.817 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.502 4.983 4.504 1.00 0.00 H new ATOM 28 N SER A 4 -4.900 3.487 1.723 1.00 0.00 N ATOM 29 CA SER A 4 -6.320 3.068 1.552 1.00 0.00 C ATOM 30 C SER A 4 -6.438 2.098 0.374 1.00 0.00 C ATOM 31 O SER A 4 -7.520 1.773 -0.072 1.00 0.00 O ATOM 32 CB SER A 4 -7.083 4.361 1.266 1.00 0.00 C ATOM 33 OG SER A 4 -7.639 4.854 2.477 1.00 0.00 O ATOM 0 H SER A 4 -4.495 3.984 0.929 1.00 0.00 H new ATOM 0 HA SER A 4 -6.712 2.554 2.429 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.414 5.103 0.831 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.873 4.178 0.538 1.00 0.00 H new ATOM 0 HG SER A 4 -8.128 5.684 2.298 1.00 0.00 H new ATOM 39 N ASP A 5 -5.327 1.638 -0.132 1.00 0.00 N ATOM 40 CA ASP A 5 -5.366 0.688 -1.283 1.00 0.00 C ATOM 41 C ASP A 5 -4.934 -0.709 -0.822 1.00 0.00 C ATOM 42 O ASP A 5 -4.224 -0.846 0.156 1.00 0.00 O ATOM 43 CB ASP A 5 -4.363 1.261 -2.288 1.00 0.00 C ATOM 44 CG ASP A 5 -4.804 0.914 -3.710 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.981 1.057 -3.995 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.955 0.514 -4.491 1.00 0.00 O ATOM 0 H ASP A 5 -4.393 1.878 0.201 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.362 0.585 -1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.295 2.343 -2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.369 0.856 -2.096 1.00 0.00 H new ATOM 51 N PRO A 6 -5.377 -1.705 -1.544 1.00 0.00 N ATOM 52 CA PRO A 6 -5.032 -3.099 -1.204 1.00 0.00 C ATOM 53 C PRO A 6 -3.666 -3.444 -1.794 1.00 0.00 C ATOM 54 O PRO A 6 -2.875 -4.147 -1.196 1.00 0.00 O ATOM 55 CB PRO A 6 -6.136 -3.911 -1.872 1.00 0.00 C ATOM 56 CG PRO A 6 -6.633 -3.060 -3.003 1.00 0.00 C ATOM 57 CD PRO A 6 -6.231 -1.627 -2.730 1.00 0.00 C ATOM 0 HA PRO A 6 -4.967 -3.288 -0.132 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.755 -4.865 -2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.938 -4.136 -1.169 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.210 -3.400 -3.948 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.716 -3.140 -3.091 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.696 -1.197 -3.577 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.103 -0.998 -2.551 1.00 0.00 H new ATOM 65 N ARG A 7 -3.379 -2.939 -2.960 1.00 0.00 N ATOM 66 CA ARG A 7 -2.057 -3.217 -3.590 1.00 0.00 C ATOM 67 C ARG A 7 -0.949 -2.649 -2.703 1.00 0.00 C ATOM 68 O ARG A 7 0.114 -3.221 -2.566 1.00 0.00 O ATOM 69 CB ARG A 7 -2.091 -2.487 -4.932 1.00 0.00 C ATOM 70 CG ARG A 7 -3.419 -2.768 -5.635 1.00 0.00 C ATOM 71 CD ARG A 7 -3.251 -2.557 -7.142 1.00 0.00 C ATOM 72 NE ARG A 7 -3.524 -1.109 -7.356 1.00 0.00 N ATOM 73 CZ ARG A 7 -3.447 -0.595 -8.555 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.127 -1.349 -9.573 1.00 0.00 N ATOM 75 NH2 ARG A 7 -3.690 0.674 -8.735 1.00 0.00 N ATOM 0 H ARG A 7 -4.003 -2.345 -3.506 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.867 -4.283 -3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.970 -1.415 -4.777 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.260 -2.815 -5.557 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.741 -3.790 -5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.195 -2.107 -5.248 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.246 -2.823 -7.469 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.945 -3.178 -7.708 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.772 -0.516 -6.564 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.937 -2.341 -9.433 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.068 -0.945 -10.508 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.940 1.263 -7.941 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.630 1.077 -9.670 1.00 0.00 H new ATOM 89 N CYS A 8 -1.206 -1.525 -2.096 1.00 0.00 N ATOM 90 CA CYS A 8 -0.190 -0.898 -1.203 1.00 0.00 C ATOM 91 C CYS A 8 -0.468 -1.296 0.247 1.00 0.00 C ATOM 92 O CYS A 8 -0.444 -0.479 1.145 1.00 0.00 O ATOM 93 CB CYS A 8 -0.392 0.600 -1.377 1.00 0.00 C ATOM 94 SG CYS A 8 0.939 1.287 -2.392 1.00 0.00 S ATOM 0 H CYS A 8 -2.082 -1.009 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 8 0.827 -1.208 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.356 0.794 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.408 1.089 -0.403 1.00 0.00 H new ATOM 99 N ARG A 9 -0.752 -2.546 0.460 1.00 0.00 N ATOM 100 CA ARG A 9 -1.063 -3.047 1.833 1.00 0.00 C ATOM 101 C ARG A 9 -0.272 -2.294 2.910 1.00 0.00 C ATOM 102 O ARG A 9 -0.840 -1.748 3.835 1.00 0.00 O ATOM 103 CB ARG A 9 -0.684 -4.534 1.815 1.00 0.00 C ATOM 104 CG ARG A 9 0.708 -4.720 1.198 1.00 0.00 C ATOM 105 CD ARG A 9 0.777 -6.072 0.483 1.00 0.00 C ATOM 106 NE ARG A 9 1.765 -5.878 -0.615 1.00 0.00 N ATOM 107 CZ ARG A 9 2.085 -6.877 -1.395 1.00 0.00 C ATOM 108 NH1 ARG A 9 1.543 -8.051 -1.216 1.00 0.00 N ATOM 109 NH2 ARG A 9 2.950 -6.699 -2.357 1.00 0.00 N ATOM 0 H ARG A 9 -0.784 -3.258 -0.269 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.113 -2.893 2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.696 -4.932 2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.421 -5.098 1.243 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.915 -3.914 0.494 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.471 -4.669 1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.093 -6.863 1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.198 -6.361 0.090 1.00 0.00 H new ATOM 0 HE ARG A 9 2.193 -4.963 -0.759 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.867 -8.192 -0.465 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.795 -8.828 -1.827 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.374 -5.782 -2.498 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.202 -7.477 -2.967 1.00 0.00 H new ATOM 123 N TYR A 10 1.025 -2.263 2.810 1.00 0.00 N ATOM 124 CA TYR A 10 1.828 -1.549 3.843 1.00 0.00 C ATOM 125 C TYR A 10 2.736 -0.510 3.190 1.00 0.00 C ATOM 126 O TYR A 10 3.184 0.429 3.821 1.00 0.00 O ATOM 127 CB TYR A 10 2.668 -2.641 4.496 1.00 0.00 C ATOM 128 CG TYR A 10 1.764 -3.743 4.995 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.916 -3.515 6.086 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.770 -4.992 4.363 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.076 -4.536 6.546 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.929 -6.014 4.820 1.00 0.00 C ATOM 133 CZ TYR A 10 0.082 -5.786 5.912 1.00 0.00 C ATOM 134 OH TYR A 10 -0.747 -6.793 6.362 1.00 0.00 O ATOM 0 H TYR A 10 1.564 -2.699 2.062 1.00 0.00 H new ATOM 0 HA TYR A 10 1.201 -1.017 4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.384 -3.041 3.779 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.243 -2.226 5.323 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.910 -2.551 6.573 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.424 -5.168 3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.576 -4.361 7.389 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.933 -6.977 4.331 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.619 -7.593 5.811 1.00 0.00 H new ATOM 144 N ARG A 11 3.018 -0.678 1.935 1.00 0.00 N ATOM 145 CA ARG A 11 3.908 0.289 1.229 1.00 0.00 C ATOM 146 C ARG A 11 3.198 1.631 1.031 1.00 0.00 C ATOM 147 O ARG A 11 2.956 2.058 -0.079 1.00 0.00 O ATOM 148 CB ARG A 11 4.209 -0.365 -0.120 1.00 0.00 C ATOM 149 CG ARG A 11 5.485 -1.202 -0.007 1.00 0.00 C ATOM 150 CD ARG A 11 5.115 -2.674 0.177 1.00 0.00 C ATOM 151 NE ARG A 11 6.416 -3.374 0.369 1.00 0.00 N ATOM 152 CZ ARG A 11 6.454 -4.677 0.456 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.353 -5.374 0.378 1.00 0.00 N ATOM 154 NH2 ARG A 11 7.598 -5.284 0.623 1.00 0.00 N ATOM 0 H ARG A 11 2.671 -1.446 1.360 1.00 0.00 H new ATOM 0 HA ARG A 11 4.816 0.499 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.374 -0.995 -0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.329 0.399 -0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.094 -1.078 -0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.084 -0.859 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.461 -2.813 1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.583 -3.060 -0.693 1.00 0.00 H new ATOM 0 HE ARG A 11 7.279 -2.835 0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.458 -4.901 0.249 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.387 -6.391 0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.459 -4.741 0.685 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.630 -6.301 0.691 1.00 0.00 H new ATOM 168 N CYS A 12 2.865 2.301 2.103 1.00 0.00 N ATOM 169 CA CYS A 12 2.177 3.618 1.973 1.00 0.00 C ATOM 170 C CYS A 12 3.206 4.749 1.914 1.00 0.00 C ATOM 171 O CYS A 12 2.866 5.914 1.951 1.00 0.00 O ATOM 172 CB CYS A 12 1.311 3.745 3.226 1.00 0.00 C ATOM 173 SG CYS A 12 0.232 5.190 3.067 1.00 0.00 S ATOM 0 H CYS A 12 3.039 1.994 3.060 1.00 0.00 H new ATOM 0 HA CYS A 12 1.582 3.682 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.713 2.844 3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.942 3.844 4.109 1.00 0.00 H new ATOM 178 N ARG A 13 4.463 4.414 1.822 1.00 0.00 N ATOM 179 CA ARG A 13 5.515 5.469 1.760 1.00 0.00 C ATOM 180 C ARG A 13 5.259 6.404 0.575 1.00 0.00 C ATOM 181 O ARG A 13 4.611 6.038 -0.386 1.00 0.00 O ATOM 182 CB ARG A 13 6.829 4.708 1.569 1.00 0.00 C ATOM 183 CG ARG A 13 7.300 4.151 2.913 1.00 0.00 C ATOM 184 CD ARG A 13 7.860 2.742 2.713 1.00 0.00 C ATOM 185 NE ARG A 13 8.952 2.615 3.717 1.00 0.00 N ATOM 186 CZ ARG A 13 9.401 1.435 4.053 1.00 0.00 C ATOM 187 NH1 ARG A 13 8.890 0.358 3.516 1.00 0.00 N ATOM 188 NH2 ARG A 13 10.363 1.329 4.929 1.00 0.00 N ATOM 0 H ARG A 13 4.808 3.455 1.787 1.00 0.00 H new ATOM 0 HA ARG A 13 5.530 6.090 2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.690 3.895 0.856 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.588 5.371 1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.064 4.800 3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.471 4.127 3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.091 1.986 2.869 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.238 2.608 1.700 1.00 0.00 H new ATOM 0 HE ARG A 13 9.351 3.451 4.144 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.138 0.437 2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.244 -0.561 3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.763 2.167 5.351 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.714 0.408 5.192 1.00 0.00 H new TER 202 ARG A 13