USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 -93:sc= 0.307 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.010 6.547 -5.542 1.00 0.00 N ATOM 2 CA GLY A 1 0.318 5.782 -4.302 1.00 0.00 C ATOM 3 C GLY A 1 -0.327 4.398 -4.384 1.00 0.00 C ATOM 4 O GLY A 1 -1.523 4.251 -4.234 1.00 0.00 O ATOM 0 H1 GLY A 1 0.448 7.488 -5.487 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.386 6.037 -6.367 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.020 6.650 -5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.397 5.686 -4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.055 6.318 -3.429 1.00 0.00 H new ATOM 8 N CYS A 2 0.456 3.380 -4.619 1.00 0.00 N ATOM 9 CA CYS A 2 -0.122 2.008 -4.707 1.00 0.00 C ATOM 10 C CYS A 2 -0.236 1.399 -3.306 1.00 0.00 C ATOM 11 O CYS A 2 -1.105 0.595 -3.038 1.00 0.00 O ATOM 12 CB CYS A 2 0.864 1.213 -5.564 1.00 0.00 C ATOM 13 SG CYS A 2 -0.027 -0.086 -6.453 1.00 0.00 S ATOM 0 H CYS A 2 1.465 3.438 -4.753 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.123 2.005 -5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.365 1.875 -6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.638 0.774 -4.935 1.00 0.00 H new ATOM 18 N CYS A 3 0.634 1.783 -2.413 1.00 0.00 N ATOM 19 CA CYS A 3 0.574 1.231 -1.029 1.00 0.00 C ATOM 20 C CYS A 3 -0.809 1.484 -0.420 1.00 0.00 C ATOM 21 O CYS A 3 -1.183 0.882 0.566 1.00 0.00 O ATOM 22 CB CYS A 3 1.650 1.992 -0.252 1.00 0.00 C ATOM 23 SG CYS A 3 2.702 0.817 0.635 1.00 0.00 S ATOM 0 H CYS A 3 1.383 2.454 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 3 0.740 0.154 -1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.252 2.591 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.185 2.683 0.452 1.00 0.00 H new ATOM 28 N SER A 4 -1.570 2.374 -0.998 1.00 0.00 N ATOM 29 CA SER A 4 -2.927 2.663 -0.450 1.00 0.00 C ATOM 30 C SER A 4 -3.931 1.620 -0.950 1.00 0.00 C ATOM 31 O SER A 4 -5.124 1.743 -0.746 1.00 0.00 O ATOM 32 CB SER A 4 -3.284 4.051 -0.982 1.00 0.00 C ATOM 33 OG SER A 4 -3.866 3.926 -2.273 1.00 0.00 O ATOM 0 H SER A 4 -1.311 2.913 -1.825 1.00 0.00 H new ATOM 0 HA SER A 4 -2.949 2.628 0.639 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.980 4.545 -0.304 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.391 4.674 -1.032 1.00 0.00 H new ATOM 0 HG SER A 4 -3.170 4.022 -2.956 1.00 0.00 H new ATOM 39 N GLU A 5 -3.458 0.591 -1.599 1.00 0.00 N ATOM 40 CA GLU A 5 -4.383 -0.464 -2.108 1.00 0.00 C ATOM 41 C GLU A 5 -4.238 -1.735 -1.267 1.00 0.00 C ATOM 42 O GLU A 5 -3.222 -1.945 -0.632 1.00 0.00 O ATOM 43 CB GLU A 5 -3.937 -0.716 -3.550 1.00 0.00 C ATOM 44 CG GLU A 5 -4.782 0.131 -4.503 1.00 0.00 C ATOM 45 CD GLU A 5 -4.831 -0.539 -5.878 1.00 0.00 C ATOM 46 OE1 GLU A 5 -4.562 -1.728 -5.946 1.00 0.00 O ATOM 47 OE2 GLU A 5 -5.135 0.147 -6.839 1.00 0.00 O ATOM 0 H GLU A 5 -2.470 0.434 -1.799 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.430 -0.164 -2.054 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.882 -0.467 -3.664 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.043 -1.773 -3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.791 0.245 -4.107 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.358 1.132 -4.590 1.00 0.00 H new ATOM 54 N PRO A 6 -5.263 -2.544 -1.288 1.00 0.00 N ATOM 55 CA PRO A 6 -5.250 -3.808 -0.511 1.00 0.00 C ATOM 56 C PRO A 6 -4.322 -4.834 -1.170 1.00 0.00 C ATOM 57 O PRO A 6 -3.828 -5.739 -0.528 1.00 0.00 O ATOM 58 CB PRO A 6 -6.703 -4.273 -0.556 1.00 0.00 C ATOM 59 CG PRO A 6 -7.277 -3.644 -1.787 1.00 0.00 C ATOM 60 CD PRO A 6 -6.518 -2.363 -2.029 1.00 0.00 C ATOM 0 HA PRO A 6 -4.882 -3.681 0.507 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.768 -5.360 -0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.245 -3.959 0.336 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.183 -4.314 -2.641 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.340 -3.442 -1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.334 -2.203 -3.091 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.073 -1.497 -1.668 1.00 0.00 H new ATOM 68 N ARG A 7 -4.080 -4.699 -2.445 1.00 0.00 N ATOM 69 CA ARG A 7 -3.183 -5.668 -3.137 1.00 0.00 C ATOM 70 C ARG A 7 -1.937 -4.956 -3.665 1.00 0.00 C ATOM 71 O ARG A 7 -1.408 -5.297 -4.705 1.00 0.00 O ATOM 72 CB ARG A 7 -4.012 -6.226 -4.294 1.00 0.00 C ATOM 73 CG ARG A 7 -4.210 -5.145 -5.359 1.00 0.00 C ATOM 74 CD ARG A 7 -4.974 -5.742 -6.543 1.00 0.00 C ATOM 75 NE ARG A 7 -5.614 -4.580 -7.220 1.00 0.00 N ATOM 76 CZ ARG A 7 -4.922 -3.828 -8.032 1.00 0.00 C ATOM 77 NH1 ARG A 7 -3.654 -4.071 -8.237 1.00 0.00 N ATOM 78 NH2 ARG A 7 -5.497 -2.826 -8.639 1.00 0.00 N ATOM 0 H ARG A 7 -4.463 -3.962 -3.036 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.838 -6.456 -2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.510 -7.090 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.979 -6.570 -3.928 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.762 -4.303 -4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.245 -4.761 -5.689 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.302 -6.271 -7.219 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.720 -6.462 -6.207 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.597 -4.371 -7.048 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.201 -4.851 -7.761 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.118 -3.480 -8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.485 -2.632 -8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.958 -2.237 -9.274 1.00 0.00 H new ATOM 92 N CYS A 8 -1.460 -3.971 -2.957 1.00 0.00 N ATOM 93 CA CYS A 8 -0.245 -3.245 -3.420 1.00 0.00 C ATOM 94 C CYS A 8 0.433 -2.543 -2.242 1.00 0.00 C ATOM 95 O CYS A 8 0.935 -1.443 -2.370 1.00 0.00 O ATOM 96 CB CYS A 8 -0.751 -2.223 -4.436 1.00 0.00 C ATOM 97 SG CYS A 8 0.587 -1.800 -5.579 1.00 0.00 S ATOM 0 H CYS A 8 -1.858 -3.638 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 8 0.494 -3.917 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.599 -2.630 -4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.103 -1.328 -3.924 1.00 0.00 H new ATOM 102 N ARG A 9 0.462 -3.172 -1.100 1.00 0.00 N ATOM 103 CA ARG A 9 1.120 -2.537 0.077 1.00 0.00 C ATOM 104 C ARG A 9 2.586 -2.969 0.130 1.00 0.00 C ATOM 105 O ARG A 9 3.443 -2.251 0.608 1.00 0.00 O ATOM 106 CB ARG A 9 0.337 -3.025 1.308 1.00 0.00 C ATOM 107 CG ARG A 9 0.645 -4.499 1.616 1.00 0.00 C ATOM 108 CD ARG A 9 -0.438 -5.386 0.999 1.00 0.00 C ATOM 109 NE ARG A 9 0.298 -6.502 0.344 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.318 -7.622 0.071 1.00 0.00 C ATOM 111 NH1 ARG A 9 -1.580 -7.770 0.375 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.331 -8.593 -0.512 1.00 0.00 N ATOM 0 H ARG A 9 0.061 -4.094 -0.931 1.00 0.00 H new ATOM 0 HA ARG A 9 1.111 -1.448 0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.591 -2.410 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.732 -2.903 1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.622 -4.769 1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.688 -4.655 2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.123 -5.759 1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.037 -4.831 0.276 1.00 0.00 H new ATOM 0 HE ARG A 9 1.284 -6.392 0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.088 -7.010 0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.057 -8.646 0.160 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.315 -8.476 -0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.146 -9.469 -0.727 1.00 0.00 H new ATOM 126 N TYR A 10 2.876 -4.134 -0.376 1.00 0.00 N ATOM 127 CA TYR A 10 4.277 -4.625 -0.382 1.00 0.00 C ATOM 128 C TYR A 10 4.966 -4.215 -1.687 1.00 0.00 C ATOM 129 O TYR A 10 6.177 -4.135 -1.767 1.00 0.00 O ATOM 130 CB TYR A 10 4.152 -6.145 -0.274 1.00 0.00 C ATOM 131 CG TYR A 10 4.189 -6.543 1.178 1.00 0.00 C ATOM 132 CD1 TYR A 10 5.285 -6.180 1.967 1.00 0.00 C ATOM 133 CD2 TYR A 10 3.134 -7.272 1.736 1.00 0.00 C ATOM 134 CE1 TYR A 10 5.325 -6.544 3.315 1.00 0.00 C ATOM 135 CE2 TYR A 10 3.175 -7.637 3.086 1.00 0.00 C ATOM 136 CZ TYR A 10 4.272 -7.273 3.876 1.00 0.00 C ATOM 137 OH TYR A 10 4.315 -7.629 5.209 1.00 0.00 O ATOM 0 H TYR A 10 2.195 -4.771 -0.789 1.00 0.00 H new ATOM 0 HA TYR A 10 4.877 -4.212 0.429 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.221 -6.479 -0.731 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.964 -6.628 -0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.100 -5.619 1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.289 -7.553 1.125 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.171 -6.262 3.925 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.361 -8.199 3.519 1.00 0.00 H new ATOM 0 HH TYR A 10 3.506 -8.131 5.440 1.00 0.00 H new ATOM 147 N ARG A 11 4.200 -3.950 -2.712 1.00 0.00 N ATOM 148 CA ARG A 11 4.802 -3.544 -4.015 1.00 0.00 C ATOM 149 C ARG A 11 4.965 -2.023 -4.070 1.00 0.00 C ATOM 150 O ARG A 11 5.901 -1.509 -4.651 1.00 0.00 O ATOM 151 CB ARG A 11 3.807 -4.007 -5.081 1.00 0.00 C ATOM 152 CG ARG A 11 3.384 -5.453 -4.805 1.00 0.00 C ATOM 153 CD ARG A 11 4.483 -6.405 -5.276 1.00 0.00 C ATOM 154 NE ARG A 11 4.734 -7.307 -4.115 1.00 0.00 N ATOM 155 CZ ARG A 11 5.251 -8.494 -4.300 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.570 -8.894 -5.501 1.00 0.00 N ATOM 157 NH2 ARG A 11 5.452 -9.280 -3.278 1.00 0.00 N ATOM 0 H ARG A 11 3.181 -3.997 -2.703 1.00 0.00 H new ATOM 0 HA ARG A 11 5.790 -3.981 -4.162 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.932 -3.357 -5.082 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.259 -3.934 -6.070 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.200 -5.592 -3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.450 -5.675 -5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.167 -6.969 -6.154 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.385 -5.860 -5.555 1.00 0.00 H new ATOM 0 HE ARG A 11 4.501 -6.996 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.416 -8.280 -6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.973 -9.821 -5.640 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.206 -8.968 -2.339 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.855 -10.206 -3.419 1.00 0.00 H new ATOM 171 N CYS A 12 4.060 -1.300 -3.467 1.00 0.00 N ATOM 172 CA CYS A 12 4.157 0.189 -3.482 1.00 0.00 C ATOM 173 C CYS A 12 5.606 0.626 -3.254 1.00 0.00 C ATOM 174 O CYS A 12 6.022 1.683 -3.685 1.00 0.00 O ATOM 175 CB CYS A 12 3.264 0.651 -2.332 1.00 0.00 C ATOM 176 SG CYS A 12 4.017 0.176 -0.758 1.00 0.00 S ATOM 0 H CYS A 12 3.256 -1.676 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 12 3.846 0.617 -4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.131 1.732 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.274 0.204 -2.424 1.00 0.00 H new