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 -30:sc= 1 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.477 7.112 -1.953 1.00 0.00 N ATOM 2 CA GLY A 1 -3.005 6.970 -2.141 1.00 0.00 C ATOM 3 C GLY A 1 -2.618 5.493 -2.040 1.00 0.00 C ATOM 4 O GLY A 1 -2.988 4.686 -2.869 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.741 8.116 -2.022 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.975 6.572 -2.690 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.744 6.747 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.712 7.368 -3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.474 7.549 -1.385 1.00 0.00 H new ATOM 8 N CYS A 2 -1.878 5.133 -1.027 1.00 0.00 N ATOM 9 CA CYS A 2 -1.471 3.708 -0.872 1.00 0.00 C ATOM 10 C CYS A 2 -1.793 3.210 0.540 1.00 0.00 C ATOM 11 O CYS A 2 -1.570 2.061 0.865 1.00 0.00 O ATOM 12 CB CYS A 2 0.037 3.693 -1.115 1.00 0.00 C ATOM 13 SG CYS A 2 0.369 3.390 -2.866 1.00 0.00 S ATOM 0 H CYS A 2 -1.538 5.763 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.001 3.054 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.473 4.645 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.505 2.919 -0.507 1.00 0.00 H new ATOM 18 N CYS A 3 -2.316 4.060 1.381 1.00 0.00 N ATOM 19 CA CYS A 3 -2.649 3.624 2.766 1.00 0.00 C ATOM 20 C CYS A 3 -4.055 3.017 2.800 1.00 0.00 C ATOM 21 O CYS A 3 -4.387 2.243 3.675 1.00 0.00 O ATOM 22 CB CYS A 3 -2.589 4.896 3.611 1.00 0.00 C ATOM 23 SG CYS A 3 -0.909 5.114 4.246 1.00 0.00 S ATOM 0 H CYS A 3 -2.527 5.035 1.169 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.964 2.862 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.878 5.759 3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.297 4.831 4.437 1.00 0.00 H new ATOM 28 N SER A 4 -4.879 3.360 1.848 1.00 0.00 N ATOM 29 CA SER A 4 -6.261 2.799 1.820 1.00 0.00 C ATOM 30 C SER A 4 -6.417 1.877 0.609 1.00 0.00 C ATOM 31 O SER A 4 -7.514 1.561 0.191 1.00 0.00 O ATOM 32 CB SER A 4 -7.181 4.010 1.690 1.00 0.00 C ATOM 33 OG SER A 4 -8.528 3.568 1.574 1.00 0.00 O ATOM 0 H SER A 4 -4.656 4.004 1.089 1.00 0.00 H new ATOM 0 HA SER A 4 -6.491 2.212 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.073 4.658 2.560 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.903 4.600 0.816 1.00 0.00 H new ATOM 0 HG SER A 4 -8.548 2.690 1.138 1.00 0.00 H new ATOM 39 N ASP A 5 -5.324 1.448 0.042 1.00 0.00 N ATOM 40 CA ASP A 5 -5.397 0.550 -1.144 1.00 0.00 C ATOM 41 C ASP A 5 -4.930 -0.857 -0.756 1.00 0.00 C ATOM 42 O ASP A 5 -4.205 -1.021 0.205 1.00 0.00 O ATOM 43 CB ASP A 5 -4.437 1.180 -2.157 1.00 0.00 C ATOM 44 CG ASP A 5 -4.927 0.900 -3.577 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.021 1.333 -3.901 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.203 0.256 -4.317 1.00 0.00 O ATOM 0 H ASP A 5 -4.380 1.682 0.350 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.406 0.451 -1.543 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.372 2.255 -1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.434 0.775 -2.022 1.00 0.00 H new ATOM 51 N PRO A 6 -5.359 -1.830 -1.516 1.00 0.00 N ATOM 52 CA PRO A 6 -4.974 -3.228 -1.240 1.00 0.00 C ATOM 53 C PRO A 6 -3.602 -3.508 -1.853 1.00 0.00 C ATOM 54 O PRO A 6 -2.767 -4.161 -1.261 1.00 0.00 O ATOM 55 CB PRO A 6 -6.061 -4.041 -1.933 1.00 0.00 C ATOM 56 CG PRO A 6 -6.596 -3.155 -3.020 1.00 0.00 C ATOM 57 CD PRO A 6 -6.229 -1.726 -2.688 1.00 0.00 C ATOM 0 HA PRO A 6 -4.896 -3.463 -0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.657 -4.966 -2.344 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.848 -4.321 -1.233 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.176 -3.441 -3.985 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.678 -3.261 -3.099 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.716 -1.245 -3.521 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.115 -1.129 -2.472 1.00 0.00 H new ATOM 65 N ARG A 7 -3.363 -3.003 -3.032 1.00 0.00 N ATOM 66 CA ARG A 7 -2.040 -3.223 -3.681 1.00 0.00 C ATOM 67 C ARG A 7 -0.955 -2.521 -2.863 1.00 0.00 C ATOM 68 O ARG A 7 0.177 -2.955 -2.799 1.00 0.00 O ATOM 69 CB ARG A 7 -2.163 -2.588 -5.065 1.00 0.00 C ATOM 70 CG ARG A 7 -3.486 -3.013 -5.705 1.00 0.00 C ATOM 71 CD ARG A 7 -3.355 -2.965 -7.228 1.00 0.00 C ATOM 72 NE ARG A 7 -4.285 -1.885 -7.661 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.383 -1.574 -8.927 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.666 -2.206 -9.817 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.200 -0.628 -9.302 1.00 0.00 N ATOM 0 H ARG A 7 -4.026 -2.448 -3.573 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.773 -4.278 -3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.118 -1.502 -4.984 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.327 -2.895 -5.694 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.750 -4.020 -5.384 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.289 -2.353 -5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.330 -2.748 -7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.624 -3.921 -7.678 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.846 -1.388 -6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.027 -2.945 -9.525 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.745 -1.960 -10.804 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.760 -0.133 -8.608 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.278 -0.383 -10.289 1.00 0.00 H new ATOM 89 N CYS A 8 -1.306 -1.434 -2.235 1.00 0.00 N ATOM 90 CA CYS A 8 -0.320 -0.685 -1.411 1.00 0.00 C ATOM 91 C CYS A 8 -0.563 -0.959 0.073 1.00 0.00 C ATOM 92 O CYS A 8 -0.454 -0.080 0.905 1.00 0.00 O ATOM 93 CB CYS A 8 -0.596 0.778 -1.717 1.00 0.00 C ATOM 94 SG CYS A 8 0.566 1.382 -2.965 1.00 0.00 S ATOM 0 H CYS A 8 -2.242 -1.030 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 8 0.708 -0.972 -1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.619 0.896 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.505 1.371 -0.807 1.00 0.00 H new ATOM 99 N ARG A 9 -0.909 -2.171 0.398 1.00 0.00 N ATOM 100 CA ARG A 9 -1.185 -2.538 1.821 1.00 0.00 C ATOM 101 C ARG A 9 -0.278 -1.760 2.789 1.00 0.00 C ATOM 102 O ARG A 9 -0.615 -0.677 3.224 1.00 0.00 O ATOM 103 CB ARG A 9 -0.930 -4.051 1.924 1.00 0.00 C ATOM 104 CG ARG A 9 0.284 -4.470 1.078 1.00 0.00 C ATOM 105 CD ARG A 9 -0.075 -5.709 0.254 1.00 0.00 C ATOM 106 NE ARG A 9 -0.663 -6.665 1.236 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.935 -7.891 0.879 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.695 -8.289 -0.342 1.00 0.00 N ATOM 109 NH2 ARG A 9 -1.450 -8.721 1.744 1.00 0.00 N ATOM 0 H ARG A 9 -1.015 -2.936 -0.268 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.208 -2.285 2.099 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.762 -4.324 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.814 -4.595 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.581 -3.654 0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.135 -4.683 1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.786 -5.466 -0.535 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.806 -6.131 -0.229 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.853 -6.360 2.190 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.294 -7.641 -1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.909 -9.248 -0.617 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.639 -8.412 2.697 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.663 -9.679 1.467 1.00 0.00 H new ATOM 123 N TYR A 10 0.856 -2.301 3.143 1.00 0.00 N ATOM 124 CA TYR A 10 1.756 -1.584 4.094 1.00 0.00 C ATOM 125 C TYR A 10 2.705 -0.642 3.345 1.00 0.00 C ATOM 126 O TYR A 10 3.234 0.295 3.909 1.00 0.00 O ATOM 127 CB TYR A 10 2.547 -2.688 4.796 1.00 0.00 C ATOM 128 CG TYR A 10 1.720 -3.264 5.921 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.534 -3.951 5.636 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.141 -3.115 7.249 1.00 0.00 C ATOM 131 CE1 TYR A 10 -0.231 -4.489 6.677 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.375 -3.652 8.290 1.00 0.00 C ATOM 133 CZ TYR A 10 0.190 -4.340 8.005 1.00 0.00 C ATOM 134 OH TYR A 10 -0.564 -4.871 9.031 1.00 0.00 O ATOM 0 H TYR A 10 1.198 -3.205 2.817 1.00 0.00 H new ATOM 0 HA TYR A 10 1.195 -0.966 4.795 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.808 -3.471 4.085 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.483 -2.287 5.187 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.209 -4.066 4.612 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.056 -2.586 7.469 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.146 -5.019 6.457 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.699 -3.535 9.314 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.130 -4.679 9.889 1.00 0.00 H new ATOM 144 N ARG A 11 2.929 -0.884 2.084 1.00 0.00 N ATOM 145 CA ARG A 11 3.851 -0.001 1.312 1.00 0.00 C ATOM 146 C ARG A 11 3.161 1.325 0.969 1.00 0.00 C ATOM 147 O ARG A 11 2.847 1.595 -0.173 1.00 0.00 O ATOM 148 CB ARG A 11 4.184 -0.784 0.041 1.00 0.00 C ATOM 149 CG ARG A 11 2.911 -0.998 -0.781 1.00 0.00 C ATOM 150 CD ARG A 11 3.053 -2.275 -1.616 1.00 0.00 C ATOM 151 NE ARG A 11 3.926 -1.890 -2.760 1.00 0.00 N ATOM 152 CZ ARG A 11 4.100 -2.714 -3.759 1.00 0.00 C ATOM 153 NH1 ARG A 11 3.507 -3.877 -3.763 1.00 0.00 N ATOM 154 NH2 ARG A 11 4.870 -2.374 -4.757 1.00 0.00 N ATOM 0 H ARG A 11 2.516 -1.652 1.555 1.00 0.00 H new ATOM 0 HA ARG A 11 4.747 0.251 1.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.923 -0.241 -0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.627 -1.746 0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.047 -1.076 -0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.737 -0.142 -1.433 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.499 -3.081 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.083 -2.631 -1.962 1.00 0.00 H new ATOM 0 HE ARG A 11 4.389 -0.981 -2.763 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.905 -4.145 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.645 -4.517 -4.545 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.335 -1.466 -4.756 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.007 -3.016 -5.537 1.00 0.00 H new ATOM 168 N CYS A 12 2.929 2.155 1.952 1.00 0.00 N ATOM 169 CA CYS A 12 2.268 3.465 1.681 1.00 0.00 C ATOM 170 C CYS A 12 3.319 4.535 1.391 1.00 0.00 C ATOM 171 O CYS A 12 3.083 5.714 1.573 1.00 0.00 O ATOM 172 CB CYS A 12 1.504 3.801 2.959 1.00 0.00 C ATOM 173 SG CYS A 12 0.253 5.060 2.594 1.00 0.00 S ATOM 0 H CYS A 12 3.168 1.983 2.928 1.00 0.00 H new ATOM 0 HA CYS A 12 1.609 3.420 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.029 2.905 3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.191 4.165 3.722 1.00 0.00 H new ATOM 178 N ARG A 13 4.476 4.129 0.949 1.00 0.00 N ATOM 179 CA ARG A 13 5.557 5.118 0.648 1.00 0.00 C ATOM 180 C ARG A 13 4.969 6.376 0.005 1.00 0.00 C ATOM 181 O ARG A 13 5.661 7.347 -0.227 1.00 0.00 O ATOM 182 CB ARG A 13 6.489 4.412 -0.338 1.00 0.00 C ATOM 183 CG ARG A 13 6.853 3.025 0.194 1.00 0.00 C ATOM 184 CD ARG A 13 6.229 1.959 -0.709 1.00 0.00 C ATOM 185 NE ARG A 13 6.661 2.323 -2.088 1.00 0.00 N ATOM 186 CZ ARG A 13 5.996 1.881 -3.123 1.00 0.00 C ATOM 187 NH1 ARG A 13 4.947 1.121 -2.956 1.00 0.00 N ATOM 188 NH2 ARG A 13 6.380 2.201 -4.328 1.00 0.00 N ATOM 0 H ARG A 13 4.724 3.154 0.782 1.00 0.00 H new ATOM 0 HA ARG A 13 6.078 5.433 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.004 4.323 -1.310 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.393 5.003 -0.485 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.936 2.906 0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.493 2.909 1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.573 0.961 -0.438 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.142 1.956 -0.623 1.00 0.00 H new ATOM 0 HE ARG A 13 7.478 2.919 -2.225 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.644 0.870 -2.015 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.431 0.778 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.198 2.795 -4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.862 1.857 -5.137 1.00 0.00 H new TER 202 ARG A 13