USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 -0.679 9.153 -0.910 1.00 0.00 N ATOM 2 CA GLY A 1 -2.098 8.713 -0.801 1.00 0.00 C ATOM 3 C GLY A 1 -2.220 7.255 -1.252 1.00 0.00 C ATOM 4 O GLY A 1 -2.989 6.931 -2.135 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.598 10.143 -0.603 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.082 8.553 -0.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.365 9.070 -1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.443 8.816 0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.735 9.349 -1.416 1.00 0.00 H new ATOM 8 N CYS A 2 -1.465 6.372 -0.654 1.00 0.00 N ATOM 9 CA CYS A 2 -1.538 4.935 -1.053 1.00 0.00 C ATOM 10 C CYS A 2 -2.129 4.093 0.083 1.00 0.00 C ATOM 11 O CYS A 2 -2.972 3.247 -0.133 1.00 0.00 O ATOM 12 CB CYS A 2 -0.089 4.523 -1.322 1.00 0.00 C ATOM 13 SG CYS A 2 0.089 4.013 -3.051 1.00 0.00 S ATOM 0 H CYS A 2 -0.802 6.583 0.092 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.176 4.785 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.582 5.355 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.196 3.705 -0.660 1.00 0.00 H new ATOM 18 N CYS A 3 -1.684 4.313 1.290 1.00 0.00 N ATOM 19 CA CYS A 3 -2.212 3.517 2.438 1.00 0.00 C ATOM 20 C CYS A 3 -3.697 3.818 2.667 1.00 0.00 C ATOM 21 O CYS A 3 -4.371 3.131 3.407 1.00 0.00 O ATOM 22 CB CYS A 3 -1.386 3.968 3.643 1.00 0.00 C ATOM 23 SG CYS A 3 -0.200 2.672 4.082 1.00 0.00 S ATOM 0 H CYS A 3 -0.978 5.009 1.532 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.133 2.444 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.860 4.894 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.041 4.178 4.488 1.00 0.00 H new ATOM 28 N SER A 4 -4.207 4.842 2.042 1.00 0.00 N ATOM 29 CA SER A 4 -5.646 5.188 2.232 1.00 0.00 C ATOM 30 C SER A 4 -6.550 4.121 1.609 1.00 0.00 C ATOM 31 O SER A 4 -7.744 4.101 1.836 1.00 0.00 O ATOM 32 CB SER A 4 -5.824 6.523 1.517 1.00 0.00 C ATOM 33 OG SER A 4 -6.583 7.399 2.340 1.00 0.00 O ATOM 0 H SER A 4 -3.692 5.454 1.409 1.00 0.00 H new ATOM 0 HA SER A 4 -5.916 5.244 3.286 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.851 6.963 1.297 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.329 6.373 0.563 1.00 0.00 H new ATOM 0 HG SER A 4 -6.698 8.259 1.884 1.00 0.00 H new ATOM 39 N ASP A 5 -5.999 3.232 0.827 1.00 0.00 N ATOM 40 CA ASP A 5 -6.843 2.174 0.198 1.00 0.00 C ATOM 41 C ASP A 5 -6.544 0.811 0.829 1.00 0.00 C ATOM 42 O ASP A 5 -7.006 -0.214 0.370 1.00 0.00 O ATOM 43 CB ASP A 5 -6.456 2.181 -1.281 1.00 0.00 C ATOM 44 CG ASP A 5 -6.698 3.573 -1.868 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.816 4.050 -1.769 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.761 4.139 -2.407 1.00 0.00 O ATOM 0 H ASP A 5 -5.006 3.192 0.597 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.908 2.359 0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.408 1.905 -1.394 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.042 1.439 -1.824 1.00 0.00 H new ATOM 51 N VAL A 6 -5.776 0.799 1.880 1.00 0.00 N ATOM 52 CA VAL A 6 -5.438 -0.489 2.555 1.00 0.00 C ATOM 53 C VAL A 6 -4.885 -1.508 1.550 1.00 0.00 C ATOM 54 O VAL A 6 -4.815 -2.688 1.829 1.00 0.00 O ATOM 55 CB VAL A 6 -6.758 -0.983 3.145 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.500 -2.233 3.989 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.362 0.112 4.027 1.00 0.00 C ATOM 0 H VAL A 6 -5.364 1.629 2.305 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.668 -0.357 3.315 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.451 -1.224 2.339 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.440 -2.587 4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.067 -3.012 3.362 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.808 -1.991 4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.304 -0.239 4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.670 0.352 4.834 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.543 1.004 3.427 1.00 0.00 H new ATOM 67 N ARG A 7 -4.483 -1.067 0.390 1.00 0.00 N ATOM 68 CA ARG A 7 -3.929 -2.016 -0.619 1.00 0.00 C ATOM 69 C ARG A 7 -2.523 -1.576 -1.033 1.00 0.00 C ATOM 70 O ARG A 7 -1.735 -2.355 -1.528 1.00 0.00 O ATOM 71 CB ARG A 7 -4.888 -1.945 -1.806 1.00 0.00 C ATOM 72 CG ARG A 7 -5.882 -3.104 -1.723 1.00 0.00 C ATOM 73 CD ARG A 7 -6.409 -3.426 -3.121 1.00 0.00 C ATOM 74 NE ARG A 7 -7.656 -4.204 -2.888 1.00 0.00 N ATOM 75 CZ ARG A 7 -8.139 -4.969 -3.830 1.00 0.00 C ATOM 76 NH1 ARG A 7 -7.543 -5.034 -4.991 1.00 0.00 N ATOM 77 NH2 ARG A 7 -9.220 -5.665 -3.614 1.00 0.00 N ATOM 0 H ARG A 7 -4.514 -0.091 0.096 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.845 -3.031 -0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.420 -0.994 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.331 -1.995 -2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.398 -3.982 -1.294 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.709 -2.841 -1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.610 -2.516 -3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.684 -4.004 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.135 -4.140 -1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.699 -4.487 -5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.921 -5.632 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.688 -5.612 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.597 -6.262 -4.350 1.00 0.00 H new ATOM 91 N CYS A 8 -2.207 -0.329 -0.823 1.00 0.00 N ATOM 92 CA CYS A 8 -0.856 0.177 -1.189 1.00 0.00 C ATOM 93 C CYS A 8 0.014 0.253 0.068 1.00 0.00 C ATOM 94 O CYS A 8 0.200 1.307 0.639 1.00 0.00 O ATOM 95 CB CYS A 8 -1.108 1.576 -1.743 1.00 0.00 C ATOM 96 SG CYS A 8 0.158 1.995 -2.965 1.00 0.00 S ATOM 0 H CYS A 8 -2.831 0.365 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.342 -0.462 -1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.096 1.622 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.098 2.304 -0.932 1.00 0.00 H new ATOM 101 N ARG A 9 0.533 -0.858 0.508 1.00 0.00 N ATOM 102 CA ARG A 9 1.382 -0.856 1.738 1.00 0.00 C ATOM 103 C ARG A 9 2.856 -0.725 1.360 1.00 0.00 C ATOM 104 O ARG A 9 3.627 -0.066 2.030 1.00 0.00 O ATOM 105 CB ARG A 9 1.142 -2.213 2.416 1.00 0.00 C ATOM 106 CG ARG A 9 -0.294 -2.688 2.176 1.00 0.00 C ATOM 107 CD ARG A 9 -0.312 -3.693 1.021 1.00 0.00 C ATOM 108 NE ARG A 9 -0.230 -5.031 1.673 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.294 -5.574 2.203 1.00 0.00 C ATOM 110 NH1 ARG A 9 -2.439 -4.945 2.167 1.00 0.00 N ATOM 111 NH2 ARG A 9 -1.215 -6.747 2.768 1.00 0.00 N ATOM 0 H ARG A 9 0.408 -1.771 0.070 1.00 0.00 H new ATOM 0 HA ARG A 9 1.131 -0.023 2.394 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.845 -2.950 2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.329 -2.129 3.487 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.692 -3.149 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.936 -1.838 1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.222 -3.598 0.429 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.527 -3.532 0.344 1.00 0.00 H new ATOM 0 HE ARG A 9 0.662 -5.525 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.504 -4.028 1.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.268 -5.371 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.323 -7.240 2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.045 -7.171 3.182 1.00 0.00 H new ATOM 125 N TYR A 10 3.255 -1.363 0.298 1.00 0.00 N ATOM 126 CA TYR A 10 4.681 -1.302 -0.126 1.00 0.00 C ATOM 127 C TYR A 10 5.143 0.153 -0.264 1.00 0.00 C ATOM 128 O TYR A 10 5.928 0.642 0.524 1.00 0.00 O ATOM 129 CB TYR A 10 4.712 -2.009 -1.483 1.00 0.00 C ATOM 130 CG TYR A 10 4.615 -3.502 -1.291 1.00 0.00 C ATOM 131 CD1 TYR A 10 4.161 -4.040 -0.079 1.00 0.00 C ATOM 132 CD2 TYR A 10 4.979 -4.349 -2.339 1.00 0.00 C ATOM 133 CE1 TYR A 10 4.071 -5.425 0.079 1.00 0.00 C ATOM 134 CE2 TYR A 10 4.891 -5.734 -2.182 1.00 0.00 C ATOM 135 CZ TYR A 10 4.437 -6.275 -0.972 1.00 0.00 C ATOM 136 OH TYR A 10 4.350 -7.643 -0.817 1.00 0.00 O ATOM 0 H TYR A 10 2.651 -1.928 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 10 5.347 -1.770 0.599 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.886 -1.660 -2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.633 -1.761 -2.010 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.881 -3.384 0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.329 -3.933 -3.272 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.719 -5.840 1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.173 -6.388 -2.994 1.00 0.00 H new ATOM 0 HH TYR A 10 4.641 -8.085 -1.642 1.00 0.00 H new ATOM 146 N ARG A 11 4.667 0.845 -1.262 1.00 0.00 N ATOM 147 CA ARG A 11 5.085 2.265 -1.453 1.00 0.00 C ATOM 148 C ARG A 11 4.742 3.102 -0.215 1.00 0.00 C ATOM 149 O ARG A 11 5.361 4.113 0.051 1.00 0.00 O ATOM 150 CB ARG A 11 4.291 2.746 -2.668 1.00 0.00 C ATOM 151 CG ARG A 11 5.064 2.414 -3.946 1.00 0.00 C ATOM 152 CD ARG A 11 4.192 1.545 -4.856 1.00 0.00 C ATOM 153 NE ARG A 11 4.772 0.176 -4.760 1.00 0.00 N ATOM 154 CZ ARG A 11 5.946 -0.076 -5.275 1.00 0.00 C ATOM 155 NH1 ARG A 11 6.619 0.870 -5.869 1.00 0.00 N ATOM 156 NH2 ARG A 11 6.447 -1.280 -5.193 1.00 0.00 N ATOM 0 H ARG A 11 4.007 0.490 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 11 6.161 2.361 -1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.311 2.268 -2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.120 3.821 -2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.346 3.332 -4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.987 1.890 -3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.151 1.556 -4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.209 1.909 -5.883 1.00 0.00 H new ATOM 0 HE ARG A 11 4.252 -0.566 -4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.229 1.810 -5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.535 0.670 -6.270 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.922 -2.020 -4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.363 -1.480 -5.594 1.00 0.00 H new ATOM 170 N CYS A 12 3.764 2.690 0.544 1.00 0.00 N ATOM 171 CA CYS A 12 3.391 3.468 1.764 1.00 0.00 C ATOM 172 C CYS A 12 4.620 3.694 2.642 1.00 0.00 C ATOM 173 O CYS A 12 4.873 4.786 3.112 1.00 0.00 O ATOM 174 CB CYS A 12 2.370 2.596 2.494 1.00 0.00 C ATOM 175 SG CYS A 12 1.604 3.547 3.831 1.00 0.00 S ATOM 0 H CYS A 12 3.208 1.852 0.375 1.00 0.00 H new ATOM 0 HA CYS A 12 2.989 4.451 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.607 2.251 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.857 1.709 2.898 1.00 0.00 H new ATOM 180 N ARG A 13 5.381 2.664 2.867 1.00 0.00 N ATOM 181 CA ARG A 13 6.597 2.802 3.717 1.00 0.00 C ATOM 182 C ARG A 13 6.219 3.368 5.089 1.00 0.00 C ATOM 183 O ARG A 13 7.065 3.784 5.855 1.00 0.00 O ATOM 184 CB ARG A 13 7.499 3.779 2.964 1.00 0.00 C ATOM 185 CG ARG A 13 8.195 3.049 1.813 1.00 0.00 C ATOM 186 CD ARG A 13 9.583 3.654 1.590 1.00 0.00 C ATOM 187 NE ARG A 13 9.575 4.118 0.174 1.00 0.00 N ATOM 188 CZ ARG A 13 10.423 5.031 -0.222 1.00 0.00 C ATOM 189 NH1 ARG A 13 11.286 5.537 0.617 1.00 0.00 N ATOM 190 NH2 ARG A 13 10.407 5.436 -1.464 1.00 0.00 N ATOM 0 H ARG A 13 5.215 1.728 2.498 1.00 0.00 H new ATOM 0 HA ARG A 13 7.090 1.846 3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.910 4.610 2.578 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.241 4.202 3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.282 1.987 2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.600 3.132 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.769 4.481 2.276 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.368 2.917 1.760 1.00 0.00 H new ATOM 0 HE ARG A 13 8.907 3.723 -0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.301 5.220 1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.945 6.249 0.303 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.735 5.040 -2.121 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.067 6.148 -1.777 1.00 0.00 H new TER 204 ARG A 13