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 -3.149 6.927 -2.949 1.00 0.00 N ATOM 2 CA GLY A 1 -3.694 6.476 -1.638 1.00 0.00 C ATOM 3 C GLY A 1 -3.227 5.048 -1.355 1.00 0.00 C ATOM 4 O GLY A 1 -4.022 4.137 -1.250 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.467 7.898 -3.141 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.110 6.902 -2.920 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.490 6.296 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.359 7.143 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.783 6.518 -1.651 1.00 0.00 H new ATOM 8 N CYS A 2 -1.944 4.848 -1.230 1.00 0.00 N ATOM 9 CA CYS A 2 -1.418 3.478 -0.954 1.00 0.00 C ATOM 10 C CYS A 2 -1.829 3.004 0.442 1.00 0.00 C ATOM 11 O CYS A 2 -1.962 1.820 0.688 1.00 0.00 O ATOM 12 CB CYS A 2 0.102 3.617 -1.036 1.00 0.00 C ATOM 13 SG CYS A 2 0.660 3.240 -2.713 1.00 0.00 S ATOM 0 H CYS A 2 -1.234 5.576 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.810 2.746 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.399 4.629 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.577 2.942 -0.324 1.00 0.00 H new ATOM 18 N CYS A 3 -2.021 3.907 1.360 1.00 0.00 N ATOM 19 CA CYS A 3 -2.409 3.497 2.737 1.00 0.00 C ATOM 20 C CYS A 3 -3.802 2.858 2.739 1.00 0.00 C ATOM 21 O CYS A 3 -4.073 1.949 3.499 1.00 0.00 O ATOM 22 CB CYS A 3 -2.400 4.796 3.540 1.00 0.00 C ATOM 23 SG CYS A 3 -0.772 5.577 3.394 1.00 0.00 S ATOM 0 H CYS A 3 -1.926 4.912 1.217 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.733 2.751 3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.174 5.470 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.626 4.592 4.587 1.00 0.00 H new ATOM 28 N SER A 4 -4.691 3.317 1.899 1.00 0.00 N ATOM 29 CA SER A 4 -6.059 2.720 1.867 1.00 0.00 C ATOM 30 C SER A 4 -6.224 1.835 0.630 1.00 0.00 C ATOM 31 O SER A 4 -7.324 1.510 0.230 1.00 0.00 O ATOM 32 CB SER A 4 -7.014 3.912 1.804 1.00 0.00 C ATOM 33 OG SER A 4 -7.198 4.436 3.112 1.00 0.00 O ATOM 0 H SER A 4 -4.531 4.076 1.236 1.00 0.00 H new ATOM 0 HA SER A 4 -6.252 2.090 2.735 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.611 4.681 1.145 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.972 3.603 1.385 1.00 0.00 H new ATOM 0 HG SER A 4 -7.809 5.202 3.075 1.00 0.00 H new ATOM 39 N ASP A 5 -5.140 1.443 0.021 1.00 0.00 N ATOM 40 CA ASP A 5 -5.237 0.578 -1.190 1.00 0.00 C ATOM 41 C ASP A 5 -4.890 -0.868 -0.827 1.00 0.00 C ATOM 42 O ASP A 5 -4.173 -1.112 0.125 1.00 0.00 O ATOM 43 CB ASP A 5 -4.201 1.151 -2.162 1.00 0.00 C ATOM 44 CG ASP A 5 -4.667 0.939 -3.601 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.570 1.645 -4.020 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.115 0.076 -4.262 1.00 0.00 O ATOM 0 H ASP A 5 -4.191 1.683 0.308 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.239 0.568 -1.619 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.058 2.214 -1.970 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.237 0.666 -2.007 1.00 0.00 H new ATOM 51 N PRO A 6 -5.404 -1.784 -1.601 1.00 0.00 N ATOM 52 CA PRO A 6 -5.138 -3.213 -1.359 1.00 0.00 C ATOM 53 C PRO A 6 -3.779 -3.577 -1.956 1.00 0.00 C ATOM 54 O PRO A 6 -3.126 -4.511 -1.532 1.00 0.00 O ATOM 55 CB PRO A 6 -6.271 -3.920 -2.095 1.00 0.00 C ATOM 56 CG PRO A 6 -6.713 -2.967 -3.163 1.00 0.00 C ATOM 57 CD PRO A 6 -6.269 -1.578 -2.764 1.00 0.00 C ATOM 0 HA PRO A 6 -5.103 -3.485 -0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.931 -4.862 -2.526 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.091 -4.157 -1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.279 -3.244 -4.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.796 -3.002 -3.280 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.732 -1.086 -3.575 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.122 -0.946 -2.516 1.00 0.00 H new ATOM 65 N ARG A 7 -3.350 -2.829 -2.935 1.00 0.00 N ATOM 66 CA ARG A 7 -2.027 -3.107 -3.567 1.00 0.00 C ATOM 67 C ARG A 7 -0.914 -2.455 -2.741 1.00 0.00 C ATOM 68 O ARG A 7 0.231 -2.857 -2.789 1.00 0.00 O ATOM 69 CB ARG A 7 -2.107 -2.470 -4.957 1.00 0.00 C ATOM 70 CG ARG A 7 -3.468 -2.783 -5.583 1.00 0.00 C ATOM 71 CD ARG A 7 -3.357 -2.722 -7.109 1.00 0.00 C ATOM 72 NE ARG A 7 -4.088 -1.485 -7.494 1.00 0.00 N ATOM 73 CZ ARG A 7 -3.836 -0.897 -8.632 1.00 0.00 C ATOM 74 NH1 ARG A 7 -2.958 -1.406 -9.457 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.463 0.202 -8.951 1.00 0.00 N ATOM 0 H ARG A 7 -3.858 -2.036 -3.326 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.807 -4.173 -3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.968 -1.391 -4.883 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.307 -2.852 -5.591 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.804 -3.772 -5.272 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.213 -2.069 -5.234 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.316 -2.682 -7.429 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.799 -3.603 -7.573 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.790 -1.094 -6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.467 -2.266 -9.212 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.764 -0.943 -10.345 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.150 0.601 -8.311 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.266 0.662 -9.840 1.00 0.00 H new ATOM 89 N CYS A 8 -1.253 -1.453 -1.982 1.00 0.00 N ATOM 90 CA CYS A 8 -0.234 -0.762 -1.140 1.00 0.00 C ATOM 91 C CYS A 8 -0.539 -1.000 0.339 1.00 0.00 C ATOM 92 O CYS A 8 -0.202 -0.205 1.195 1.00 0.00 O ATOM 93 CB CYS A 8 -0.403 0.716 -1.470 1.00 0.00 C ATOM 94 SG CYS A 8 0.824 1.226 -2.699 1.00 0.00 S ATOM 0 H CYS A 8 -2.199 -1.079 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 8 0.778 -1.120 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.408 0.898 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.292 1.313 -0.565 1.00 0.00 H new ATOM 99 N ARG A 9 -1.193 -2.080 0.634 1.00 0.00 N ATOM 100 CA ARG A 9 -1.559 -2.384 2.047 1.00 0.00 C ATOM 101 C ARG A 9 -0.388 -2.118 3.004 1.00 0.00 C ATOM 102 O ARG A 9 -0.590 -1.740 4.143 1.00 0.00 O ATOM 103 CB ARG A 9 -1.931 -3.870 2.044 1.00 0.00 C ATOM 104 CG ARG A 9 -0.676 -4.719 1.836 1.00 0.00 C ATOM 105 CD ARG A 9 -1.007 -6.190 2.107 1.00 0.00 C ATOM 106 NE ARG A 9 0.284 -6.912 1.944 1.00 0.00 N ATOM 107 CZ ARG A 9 0.385 -8.167 2.295 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.646 -8.796 2.789 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.522 -8.792 2.153 1.00 0.00 N ATOM 0 H ARG A 9 -1.495 -2.776 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.375 -1.751 2.395 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.409 -4.136 2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.653 -4.072 1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.307 -4.599 0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.118 -4.384 2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.411 -6.325 3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.757 -6.561 1.409 1.00 0.00 H new ATOM 0 HE ARG A 9 1.093 -6.426 1.557 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.535 -8.308 2.902 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.563 -9.775 3.062 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.329 -8.301 1.769 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.603 -9.771 2.426 1.00 0.00 H new ATOM 123 N TYR A 10 0.828 -2.318 2.571 1.00 0.00 N ATOM 124 CA TYR A 10 1.987 -2.084 3.488 1.00 0.00 C ATOM 125 C TYR A 10 2.800 -0.850 3.069 1.00 0.00 C ATOM 126 O TYR A 10 3.533 -0.289 3.858 1.00 0.00 O ATOM 127 CB TYR A 10 2.845 -3.345 3.369 1.00 0.00 C ATOM 128 CG TYR A 10 2.144 -4.530 4.001 1.00 0.00 C ATOM 129 CD1 TYR A 10 0.951 -4.359 4.718 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.697 -5.811 3.868 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.316 -5.465 5.299 1.00 0.00 C ATOM 132 CE2 TYR A 10 2.061 -6.914 4.449 1.00 0.00 C ATOM 133 CZ TYR A 10 0.871 -6.742 5.163 1.00 0.00 C ATOM 134 OH TYR A 10 0.247 -7.831 5.736 1.00 0.00 O ATOM 0 H TYR A 10 1.070 -2.631 1.631 1.00 0.00 H new ATOM 0 HA TYR A 10 1.653 -1.896 4.508 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.049 -3.554 2.319 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.807 -3.184 3.855 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.521 -3.374 4.823 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.615 -5.947 3.316 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.602 -5.331 5.852 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.490 -7.900 4.346 1.00 0.00 H new ATOM 0 HH TYR A 10 0.763 -8.642 5.545 1.00 0.00 H new ATOM 144 N ARG A 11 2.691 -0.432 1.841 1.00 0.00 N ATOM 145 CA ARG A 11 3.477 0.757 1.390 1.00 0.00 C ATOM 146 C ARG A 11 2.689 2.052 1.610 1.00 0.00 C ATOM 147 O ARG A 11 2.369 2.757 0.675 1.00 0.00 O ATOM 148 CB ARG A 11 3.720 0.525 -0.102 1.00 0.00 C ATOM 149 CG ARG A 11 4.492 -0.781 -0.292 1.00 0.00 C ATOM 150 CD ARG A 11 3.681 -1.730 -1.177 1.00 0.00 C ATOM 151 NE ARG A 11 4.672 -2.307 -2.125 1.00 0.00 N ATOM 152 CZ ARG A 11 5.563 -3.164 -1.703 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.586 -3.523 -0.446 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.432 -3.662 -2.539 1.00 0.00 N ATOM 0 H ARG A 11 2.096 -0.857 1.130 1.00 0.00 H new ATOM 0 HA ARG A 11 4.406 0.864 1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.770 0.480 -0.634 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.282 1.358 -0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.461 -0.580 -0.749 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.686 -1.245 0.675 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.200 -2.509 -0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.890 -1.198 -1.706 1.00 0.00 H new ATOM 0 HE ARG A 11 4.656 -2.033 -3.107 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.907 -3.134 0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.283 -4.192 -0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.415 -3.382 -3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.129 -4.331 -2.212 1.00 0.00 H new ATOM 168 N CYS A 12 2.382 2.375 2.836 1.00 0.00 N ATOM 169 CA CYS A 12 1.617 3.628 3.110 1.00 0.00 C ATOM 170 C CYS A 12 2.542 4.846 3.040 1.00 0.00 C ATOM 171 O CYS A 12 2.132 5.963 3.285 1.00 0.00 O ATOM 172 CB CYS A 12 1.071 3.454 4.526 1.00 0.00 C ATOM 173 SG CYS A 12 0.223 4.967 5.044 1.00 0.00 S ATOM 0 H CYS A 12 2.627 1.827 3.661 1.00 0.00 H new ATOM 0 HA CYS A 12 0.824 3.792 2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.382 2.610 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.885 3.228 5.215 1.00 0.00 H new ATOM 178 N ARG A 13 3.785 4.638 2.711 1.00 0.00 N ATOM 179 CA ARG A 13 4.736 5.786 2.628 1.00 0.00 C ATOM 180 C ARG A 13 4.771 6.538 3.962 1.00 0.00 C ATOM 181 O ARG A 13 5.084 7.711 4.018 1.00 0.00 O ATOM 182 CB ARG A 13 4.182 6.684 1.521 1.00 0.00 C ATOM 183 CG ARG A 13 4.030 5.870 0.234 1.00 0.00 C ATOM 184 CD ARG A 13 3.022 6.555 -0.698 1.00 0.00 C ATOM 185 NE ARG A 13 3.471 7.977 -0.781 1.00 0.00 N ATOM 186 CZ ARG A 13 2.919 8.906 -0.035 1.00 0.00 C ATOM 187 NH1 ARG A 13 1.991 8.609 0.837 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.311 10.144 -0.158 1.00 0.00 N ATOM 0 H ARG A 13 4.186 3.725 2.496 1.00 0.00 H new ATOM 0 HA ARG A 13 5.755 5.463 2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.218 7.096 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.851 7.528 1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.995 5.777 -0.264 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.694 4.860 0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.014 6.086 -1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.009 6.484 -0.303 1.00 0.00 H new ATOM 0 HE ARG A 13 4.218 8.231 -1.427 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.685 7.642 0.946 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.574 9.344 1.408 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.041 10.384 -0.829 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.888 10.872 0.417 1.00 0.00 H new TER 202 ARG A 13