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 -5.498 7.645 -2.519 1.00 0.00 N ATOM 2 CA GLY A 1 -4.269 7.534 -3.355 1.00 0.00 C ATOM 3 C GLY A 1 -3.671 6.134 -3.202 1.00 0.00 C ATOM 4 O GLY A 1 -3.664 5.347 -4.128 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.904 8.597 -2.623 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.193 6.936 -2.828 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.255 7.480 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.509 7.726 -4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.541 8.287 -3.052 1.00 0.00 H new ATOM 8 N CYS A 2 -3.168 5.816 -2.041 1.00 0.00 N ATOM 9 CA CYS A 2 -2.571 4.467 -1.830 1.00 0.00 C ATOM 10 C CYS A 2 -2.512 4.139 -0.336 1.00 0.00 C ATOM 11 O CYS A 2 -3.140 3.210 0.131 1.00 0.00 O ATOM 12 CB CYS A 2 -1.159 4.563 -2.411 1.00 0.00 C ATOM 13 SG CYS A 2 -1.120 3.751 -4.027 1.00 0.00 S ATOM 0 H CYS A 2 -3.145 6.432 -1.229 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.157 3.680 -2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.864 5.608 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.443 4.092 -1.737 1.00 0.00 H new ATOM 18 N CYS A 3 -1.760 4.896 0.415 1.00 0.00 N ATOM 19 CA CYS A 3 -1.657 4.627 1.878 1.00 0.00 C ATOM 20 C CYS A 3 -3.050 4.464 2.489 1.00 0.00 C ATOM 21 O CYS A 3 -3.314 3.529 3.218 1.00 0.00 O ATOM 22 CB CYS A 3 -0.958 5.858 2.457 1.00 0.00 C ATOM 23 SG CYS A 3 0.410 5.331 3.519 1.00 0.00 S ATOM 0 H CYS A 3 -1.213 5.689 0.080 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.111 3.708 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.584 6.490 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.667 6.457 3.029 1.00 0.00 H new ATOM 28 N SER A 4 -3.940 5.366 2.196 1.00 0.00 N ATOM 29 CA SER A 4 -5.315 5.268 2.759 1.00 0.00 C ATOM 30 C SER A 4 -5.991 3.973 2.300 1.00 0.00 C ATOM 31 O SER A 4 -6.951 3.521 2.891 1.00 0.00 O ATOM 32 CB SER A 4 -6.040 6.483 2.200 1.00 0.00 C ATOM 33 OG SER A 4 -6.686 7.177 3.259 1.00 0.00 O ATOM 0 H SER A 4 -3.776 6.170 1.590 1.00 0.00 H new ATOM 0 HA SER A 4 -5.321 5.248 3.849 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.333 7.142 1.697 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.772 6.172 1.455 1.00 0.00 H new ATOM 0 HG SER A 4 -7.152 7.961 2.900 1.00 0.00 H new ATOM 39 N ASP A 5 -5.498 3.372 1.251 1.00 0.00 N ATOM 40 CA ASP A 5 -6.115 2.106 0.759 1.00 0.00 C ATOM 41 C ASP A 5 -5.533 0.905 1.509 1.00 0.00 C ATOM 42 O ASP A 5 -4.579 1.027 2.251 1.00 0.00 O ATOM 43 CB ASP A 5 -5.755 2.036 -0.725 1.00 0.00 C ATOM 44 CG ASP A 5 -6.505 3.132 -1.484 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.724 3.104 -1.473 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.847 3.981 -2.062 1.00 0.00 O ATOM 0 H ASP A 5 -4.696 3.702 0.714 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.193 2.087 0.917 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.680 2.159 -0.856 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.015 1.057 -1.127 1.00 0.00 H new ATOM 51 N VAL A 6 -6.108 -0.252 1.327 1.00 0.00 N ATOM 52 CA VAL A 6 -5.600 -1.460 2.032 1.00 0.00 C ATOM 53 C VAL A 6 -4.694 -2.284 1.111 1.00 0.00 C ATOM 54 O VAL A 6 -4.201 -3.328 1.488 1.00 0.00 O ATOM 55 CB VAL A 6 -6.858 -2.246 2.385 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.872 -1.315 3.052 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.465 -2.831 1.107 1.00 0.00 C ATOM 0 H VAL A 6 -6.910 -0.412 0.718 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.002 -1.209 2.908 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.603 -3.054 3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.771 -1.877 3.304 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.439 -0.896 3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.129 -0.507 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.365 -3.394 1.356 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.721 -2.022 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.742 -3.494 0.631 1.00 0.00 H new ATOM 67 N ARG A 7 -4.474 -1.831 -0.093 1.00 0.00 N ATOM 68 CA ARG A 7 -3.604 -2.603 -1.027 1.00 0.00 C ATOM 69 C ARG A 7 -2.315 -1.830 -1.327 1.00 0.00 C ATOM 70 O ARG A 7 -1.334 -2.393 -1.768 1.00 0.00 O ATOM 71 CB ARG A 7 -4.437 -2.773 -2.298 1.00 0.00 C ATOM 72 CG ARG A 7 -5.333 -4.005 -2.158 1.00 0.00 C ATOM 73 CD ARG A 7 -4.861 -5.093 -3.125 1.00 0.00 C ATOM 74 NE ARG A 7 -3.449 -5.368 -2.737 1.00 0.00 N ATOM 75 CZ ARG A 7 -2.744 -6.243 -3.403 1.00 0.00 C ATOM 76 NH1 ARG A 7 -3.271 -6.880 -4.415 1.00 0.00 N ATOM 77 NH2 ARG A 7 -1.509 -6.484 -3.057 1.00 0.00 N ATOM 0 H ARG A 7 -4.857 -0.964 -0.470 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.302 -3.562 -0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.045 -1.885 -2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.783 -2.882 -3.163 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.302 -4.376 -1.134 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.369 -3.740 -2.370 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.475 -5.990 -3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.928 -4.757 -4.160 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.032 -4.872 -1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.236 -6.695 -4.688 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.717 -7.562 -4.932 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.095 -5.989 -2.267 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.958 -7.167 -3.577 1.00 0.00 H new ATOM 91 N CYS A 8 -2.307 -0.545 -1.095 1.00 0.00 N ATOM 92 CA CYS A 8 -1.076 0.250 -1.372 1.00 0.00 C ATOM 93 C CYS A 8 -0.313 0.516 -0.070 1.00 0.00 C ATOM 94 O CYS A 8 0.084 1.630 0.212 1.00 0.00 O ATOM 95 CB CYS A 8 -1.576 1.561 -1.983 1.00 0.00 C ATOM 96 SG CYS A 8 -0.791 1.806 -3.597 1.00 0.00 S ATOM 0 H CYS A 8 -3.096 -0.013 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.390 -0.271 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.660 1.534 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.343 2.396 -1.322 1.00 0.00 H new ATOM 101 N ARG A 9 -0.102 -0.499 0.721 1.00 0.00 N ATOM 102 CA ARG A 9 0.639 -0.309 2.004 1.00 0.00 C ATOM 103 C ARG A 9 2.145 -0.301 1.734 1.00 0.00 C ATOM 104 O ARG A 9 2.885 0.479 2.299 1.00 0.00 O ATOM 105 CB ARG A 9 0.262 -1.510 2.883 1.00 0.00 C ATOM 106 CG ARG A 9 -1.202 -1.897 2.644 1.00 0.00 C ATOM 107 CD ARG A 9 -1.258 -3.178 1.810 1.00 0.00 C ATOM 108 NE ARG A 9 -1.342 -4.280 2.806 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.172 -5.520 2.432 1.00 0.00 C ATOM 110 NH1 ARG A 9 -0.948 -5.802 1.177 1.00 0.00 N ATOM 111 NH2 ARG A 9 -1.229 -6.480 3.314 1.00 0.00 N ATOM 0 H ARG A 9 -0.410 -1.454 0.536 1.00 0.00 H new ATOM 0 HA ARG A 9 0.386 0.635 2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.912 -2.355 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.415 -1.264 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.710 -2.047 3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.723 -1.091 2.128 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.122 -3.179 1.146 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.373 -3.280 1.182 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.533 -4.066 3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.905 -5.053 0.486 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.816 -6.771 0.888 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.406 -6.262 4.295 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.096 -7.449 3.023 1.00 0.00 H new ATOM 125 N TYR A 10 2.601 -1.165 0.867 1.00 0.00 N ATOM 126 CA TYR A 10 4.057 -1.210 0.550 1.00 0.00 C ATOM 127 C TYR A 10 4.396 -0.142 -0.492 1.00 0.00 C ATOM 128 O TYR A 10 5.526 0.290 -0.611 1.00 0.00 O ATOM 129 CB TYR A 10 4.293 -2.608 -0.023 1.00 0.00 C ATOM 130 CG TYR A 10 4.217 -3.631 1.081 1.00 0.00 C ATOM 131 CD1 TYR A 10 5.372 -3.985 1.786 1.00 0.00 C ATOM 132 CD2 TYR A 10 2.993 -4.228 1.396 1.00 0.00 C ATOM 133 CE1 TYR A 10 5.302 -4.938 2.808 1.00 0.00 C ATOM 134 CE2 TYR A 10 2.922 -5.181 2.417 1.00 0.00 C ATOM 135 CZ TYR A 10 4.077 -5.537 3.125 1.00 0.00 C ATOM 136 OH TYR A 10 4.008 -6.477 4.133 1.00 0.00 O ATOM 0 H TYR A 10 2.027 -1.842 0.364 1.00 0.00 H new ATOM 0 HA TYR A 10 4.680 -1.017 1.424 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.548 -2.828 -0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.269 -2.653 -0.507 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.317 -3.523 1.542 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.102 -3.953 0.851 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.194 -5.212 3.353 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.976 -5.643 2.660 1.00 0.00 H new ATOM 0 HH TYR A 10 3.084 -6.792 4.224 1.00 0.00 H new ATOM 146 N ARG A 11 3.423 0.284 -1.248 1.00 0.00 N ATOM 147 CA ARG A 11 3.680 1.322 -2.286 1.00 0.00 C ATOM 148 C ARG A 11 3.683 2.716 -1.652 1.00 0.00 C ATOM 149 O ARG A 11 4.281 3.640 -2.166 1.00 0.00 O ATOM 150 CB ARG A 11 2.520 1.184 -3.272 1.00 0.00 C ATOM 151 CG ARG A 11 2.886 0.165 -4.353 1.00 0.00 C ATOM 152 CD ARG A 11 2.020 -1.087 -4.192 1.00 0.00 C ATOM 153 NE ARG A 11 2.989 -2.193 -3.949 1.00 0.00 N ATOM 154 CZ ARG A 11 2.605 -3.437 -4.055 1.00 0.00 C ATOM 155 NH1 ARG A 11 1.368 -3.718 -4.365 1.00 0.00 N ATOM 156 NH2 ARG A 11 3.459 -4.402 -3.850 1.00 0.00 N ATOM 0 H ARG A 11 2.458 -0.043 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 11 4.648 1.193 -2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.619 0.866 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.299 2.149 -3.727 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.736 0.599 -5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.941 -0.098 -4.277 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.324 -0.982 -3.360 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.424 -1.273 -5.085 1.00 0.00 H new ATOM 0 HE ARG A 11 3.954 -1.978 -3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.699 -2.965 -4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.071 -4.690 -4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.426 -4.185 -3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.160 -5.374 -3.933 1.00 0.00 H new ATOM 170 N CYS A 12 3.019 2.874 -0.541 1.00 0.00 N ATOM 171 CA CYS A 12 2.984 4.209 0.124 1.00 0.00 C ATOM 172 C CYS A 12 4.357 4.547 0.708 1.00 0.00 C ATOM 173 O CYS A 12 5.127 5.284 0.125 1.00 0.00 O ATOM 174 CB CYS A 12 1.944 4.067 1.237 1.00 0.00 C ATOM 175 SG CYS A 12 2.044 5.497 2.343 1.00 0.00 S ATOM 0 H CYS A 12 2.499 2.138 -0.064 1.00 0.00 H new ATOM 0 HA CYS A 12 2.732 5.011 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.944 3.995 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.118 3.148 1.797 1.00 0.00 H new ATOM 180 N ARG A 13 4.668 4.015 1.855 1.00 0.00 N ATOM 181 CA ARG A 13 5.990 4.304 2.482 1.00 0.00 C ATOM 182 C ARG A 13 6.292 5.803 2.409 1.00 0.00 C ATOM 183 O ARG A 13 6.654 6.424 3.391 1.00 0.00 O ATOM 184 CB ARG A 13 7.006 3.514 1.656 1.00 0.00 C ATOM 185 CG ARG A 13 6.783 2.015 1.866 1.00 0.00 C ATOM 186 CD ARG A 13 7.313 1.607 3.242 1.00 0.00 C ATOM 187 NE ARG A 13 7.496 0.131 3.162 1.00 0.00 N ATOM 188 CZ ARG A 13 7.620 -0.575 4.256 1.00 0.00 C ATOM 189 NH1 ARG A 13 7.572 0.008 5.422 1.00 0.00 N ATOM 190 NH2 ARG A 13 7.791 -1.867 4.181 1.00 0.00 N ATOM 0 H ARG A 13 4.063 3.390 2.388 1.00 0.00 H new ATOM 0 HA ARG A 13 6.016 4.023 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.903 3.763 0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.020 3.786 1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.721 1.780 1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.292 1.448 1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.253 2.110 3.468 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.611 1.876 4.031 1.00 0.00 H new ATOM 0 HE ARG A 13 7.525 -0.330 2.253 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.437 1.017 5.482 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.669 -0.545 6.273 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.828 -2.325 3.270 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.888 -2.419 5.033 1.00 0.00 H new TER 204 ARG A 13