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 -104:sc= 1.15 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.216 6.674 -4.940 1.00 0.00 N ATOM 2 CA GLY A 1 1.265 5.877 -3.681 1.00 0.00 C ATOM 3 C GLY A 1 0.395 4.629 -3.829 1.00 0.00 C ATOM 4 O GLY A 1 -0.734 4.590 -3.381 1.00 0.00 O ATOM 0 H1 GLY A 1 1.809 7.522 -4.837 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.571 6.098 -5.730 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.234 6.959 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.293 5.591 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.914 6.480 -2.843 1.00 0.00 H new ATOM 8 N CYS A 2 0.910 3.606 -4.456 1.00 0.00 N ATOM 9 CA CYS A 2 0.110 2.361 -4.633 1.00 0.00 C ATOM 10 C CYS A 2 -0.303 1.799 -3.269 1.00 0.00 C ATOM 11 O CYS A 2 -1.296 1.109 -3.147 1.00 0.00 O ATOM 12 CB CYS A 2 1.044 1.391 -5.357 1.00 0.00 C ATOM 13 SG CYS A 2 0.158 -0.144 -5.721 1.00 0.00 S ATOM 0 H CYS A 2 1.849 3.579 -4.853 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.809 2.535 -5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.408 1.841 -6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.917 1.181 -4.739 1.00 0.00 H new ATOM 18 N CYS A 3 0.451 2.089 -2.243 1.00 0.00 N ATOM 19 CA CYS A 3 0.099 1.574 -0.889 1.00 0.00 C ATOM 20 C CYS A 3 -1.412 1.686 -0.653 1.00 0.00 C ATOM 21 O CYS A 3 -2.013 0.852 -0.003 1.00 0.00 O ATOM 22 CB CYS A 3 0.860 2.475 0.084 1.00 0.00 C ATOM 23 SG CYS A 3 0.451 1.997 1.783 1.00 0.00 S ATOM 0 H CYS A 3 1.295 2.660 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 3 0.361 0.523 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.933 2.386 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.596 3.519 -0.086 1.00 0.00 H new ATOM 28 N SER A 4 -2.030 2.713 -1.173 1.00 0.00 N ATOM 29 CA SER A 4 -3.500 2.883 -0.977 1.00 0.00 C ATOM 30 C SER A 4 -4.220 1.545 -1.161 1.00 0.00 C ATOM 31 O SER A 4 -4.729 0.969 -0.219 1.00 0.00 O ATOM 32 CB SER A 4 -3.935 3.877 -2.053 1.00 0.00 C ATOM 33 OG SER A 4 -3.058 3.777 -3.166 1.00 0.00 O ATOM 0 H SER A 4 -1.580 3.443 -1.726 1.00 0.00 H new ATOM 0 HA SER A 4 -3.741 3.237 0.025 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.959 3.670 -2.363 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.921 4.891 -1.654 1.00 0.00 H new ATOM 0 HG SER A 4 -2.445 4.541 -3.169 1.00 0.00 H new ATOM 39 N GLU A 5 -4.270 1.043 -2.365 1.00 0.00 N ATOM 40 CA GLU A 5 -4.961 -0.256 -2.591 1.00 0.00 C ATOM 41 C GLU A 5 -4.465 -1.294 -1.584 1.00 0.00 C ATOM 42 O GLU A 5 -3.341 -1.232 -1.126 1.00 0.00 O ATOM 43 CB GLU A 5 -4.594 -0.668 -4.017 1.00 0.00 C ATOM 44 CG GLU A 5 -5.661 -0.158 -4.988 1.00 0.00 C ATOM 45 CD GLU A 5 -6.318 -1.348 -5.689 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.624 -2.315 -5.009 1.00 0.00 O ATOM 47 OE2 GLU A 5 -6.501 -1.275 -6.893 1.00 0.00 O ATOM 0 H GLU A 5 -3.865 1.474 -3.196 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.041 -0.177 -2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.619 -0.260 -4.285 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.515 -1.753 -4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.411 0.421 -4.450 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.211 0.509 -5.724 1.00 0.00 H new ATOM 54 N PRO A 6 -5.330 -2.214 -1.272 1.00 0.00 N ATOM 55 CA PRO A 6 -4.997 -3.283 -0.304 1.00 0.00 C ATOM 56 C PRO A 6 -4.104 -4.338 -0.959 1.00 0.00 C ATOM 57 O PRO A 6 -3.339 -5.014 -0.301 1.00 0.00 O ATOM 58 CB PRO A 6 -6.357 -3.871 0.059 1.00 0.00 C ATOM 59 CG PRO A 6 -7.238 -3.572 -1.114 1.00 0.00 C ATOM 60 CD PRO A 6 -6.693 -2.341 -1.792 1.00 0.00 C ATOM 0 HA PRO A 6 -4.449 -2.920 0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.288 -4.944 0.236 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.750 -3.422 0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.254 -4.414 -1.805 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.265 -3.407 -0.789 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.696 -2.450 -2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.291 -1.460 -1.558 1.00 0.00 H new ATOM 68 N ARG A 7 -4.197 -4.488 -2.254 1.00 0.00 N ATOM 69 CA ARG A 7 -3.355 -5.502 -2.950 1.00 0.00 C ATOM 70 C ARG A 7 -2.021 -4.885 -3.377 1.00 0.00 C ATOM 71 O ARG A 7 -1.526 -5.135 -4.459 1.00 0.00 O ATOM 72 CB ARG A 7 -4.168 -5.916 -4.177 1.00 0.00 C ATOM 73 CG ARG A 7 -3.454 -7.060 -4.895 1.00 0.00 C ATOM 74 CD ARG A 7 -3.424 -6.781 -6.398 1.00 0.00 C ATOM 75 NE ARG A 7 -4.639 -7.452 -6.937 1.00 0.00 N ATOM 76 CZ ARG A 7 -4.713 -8.757 -6.955 1.00 0.00 C ATOM 77 NH1 ARG A 7 -3.722 -9.479 -6.503 1.00 0.00 N ATOM 78 NH2 ARG A 7 -5.780 -9.339 -7.425 1.00 0.00 N ATOM 0 H ARG A 7 -4.820 -3.952 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.120 -6.351 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.168 -6.228 -3.876 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.288 -5.068 -4.851 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.438 -7.165 -4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.967 -8.002 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.441 -5.710 -6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.518 -7.178 -6.855 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.414 -6.893 -7.293 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.887 -9.025 -6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.784 -10.497 -6.519 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.554 -8.776 -7.778 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.841 -10.357 -7.440 1.00 0.00 H new ATOM 92 N CYS A 8 -1.433 -4.086 -2.533 1.00 0.00 N ATOM 93 CA CYS A 8 -0.128 -3.459 -2.883 1.00 0.00 C ATOM 94 C CYS A 8 0.700 -3.254 -1.613 1.00 0.00 C ATOM 95 O CYS A 8 1.225 -2.186 -1.369 1.00 0.00 O ATOM 96 CB CYS A 8 -0.484 -2.112 -3.515 1.00 0.00 C ATOM 97 SG CYS A 8 0.944 -1.484 -4.432 1.00 0.00 S ATOM 0 H CYS A 8 -1.800 -3.839 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 8 0.462 -4.076 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.338 -2.225 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.776 -1.401 -2.742 1.00 0.00 H new ATOM 102 N ARG A 9 0.813 -4.270 -0.799 1.00 0.00 N ATOM 103 CA ARG A 9 1.600 -4.134 0.459 1.00 0.00 C ATOM 104 C ARG A 9 3.092 -4.348 0.172 1.00 0.00 C ATOM 105 O ARG A 9 3.927 -4.215 1.045 1.00 0.00 O ATOM 106 CB ARG A 9 1.003 -5.198 1.410 1.00 0.00 C ATOM 107 CG ARG A 9 1.989 -6.344 1.692 1.00 0.00 C ATOM 108 CD ARG A 9 1.903 -7.381 0.569 1.00 0.00 C ATOM 109 NE ARG A 9 1.865 -8.697 1.267 1.00 0.00 N ATOM 110 CZ ARG A 9 0.859 -9.002 2.046 1.00 0.00 C ATOM 111 NH1 ARG A 9 -0.136 -8.170 2.194 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.844 -10.147 2.670 1.00 0.00 N ATOM 0 H ARG A 9 0.394 -5.187 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 9 1.537 -3.143 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.720 -4.725 2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.092 -5.605 0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.004 -5.954 1.764 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.757 -6.810 2.650 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.012 -7.231 -0.040 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.761 -7.312 -0.099 1.00 0.00 H new ATOM 0 HE ARG A 9 2.627 -9.363 1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.132 -7.277 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.918 -8.413 2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.616 -10.803 2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.061 -10.386 3.278 1.00 0.00 H new ATOM 126 N TYR A 10 3.433 -4.665 -1.047 1.00 0.00 N ATOM 127 CA TYR A 10 4.870 -4.870 -1.388 1.00 0.00 C ATOM 128 C TYR A 10 5.618 -3.539 -1.297 1.00 0.00 C ATOM 129 O TYR A 10 6.413 -3.321 -0.405 1.00 0.00 O ATOM 130 CB TYR A 10 4.867 -5.385 -2.828 1.00 0.00 C ATOM 131 CG TYR A 10 4.516 -6.849 -2.836 1.00 0.00 C ATOM 132 CD1 TYR A 10 5.498 -7.802 -2.553 1.00 0.00 C ATOM 133 CD2 TYR A 10 3.210 -7.252 -3.129 1.00 0.00 C ATOM 134 CE1 TYR A 10 5.174 -9.162 -2.564 1.00 0.00 C ATOM 135 CE2 TYR A 10 2.884 -8.612 -3.139 1.00 0.00 C ATOM 136 CZ TYR A 10 3.867 -9.568 -2.857 1.00 0.00 C ATOM 137 OH TYR A 10 3.546 -10.911 -2.866 1.00 0.00 O ATOM 0 H TYR A 10 2.780 -4.791 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 10 5.364 -5.566 -0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.148 -4.824 -3.425 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.846 -5.232 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.506 -7.488 -2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.453 -6.513 -3.348 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.932 -9.899 -2.346 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.875 -8.924 -3.364 1.00 0.00 H new ATOM 0 HH TYR A 10 2.597 -11.019 -3.087 1.00 0.00 H new ATOM 147 N ARG A 11 5.365 -2.642 -2.211 1.00 0.00 N ATOM 148 CA ARG A 11 6.057 -1.324 -2.169 1.00 0.00 C ATOM 149 C ARG A 11 5.689 -0.581 -0.882 1.00 0.00 C ATOM 150 O ARG A 11 6.496 0.119 -0.305 1.00 0.00 O ATOM 151 CB ARG A 11 5.552 -0.563 -3.395 1.00 0.00 C ATOM 152 CG ARG A 11 6.602 -0.630 -4.508 1.00 0.00 C ATOM 153 CD ARG A 11 6.602 -2.029 -5.133 1.00 0.00 C ATOM 154 NE ARG A 11 5.237 -2.201 -5.705 1.00 0.00 N ATOM 155 CZ ARG A 11 4.916 -1.612 -6.827 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.787 -0.865 -7.448 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.723 -1.776 -7.329 1.00 0.00 N ATOM 0 H ARG A 11 4.710 -2.765 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 11 7.142 -1.427 -2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.612 -0.993 -3.741 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.350 0.476 -3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.387 0.119 -5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.589 -0.401 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.366 -2.115 -5.905 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.815 -2.794 -4.386 1.00 0.00 H new ATOM 0 HE ARG A 11 4.551 -2.780 -5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.721 -0.739 -7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.534 -0.407 -8.323 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.043 -2.363 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.471 -1.317 -8.204 1.00 0.00 H new ATOM 171 N CYS A 12 4.477 -0.736 -0.422 1.00 0.00 N ATOM 172 CA CYS A 12 4.065 -0.046 0.835 1.00 0.00 C ATOM 173 C CYS A 12 4.558 -0.844 2.048 1.00 0.00 C ATOM 174 O CYS A 12 4.655 -2.054 2.002 1.00 0.00 O ATOM 175 CB CYS A 12 2.535 -0.013 0.807 1.00 0.00 C ATOM 176 SG CYS A 12 1.936 0.741 2.342 1.00 0.00 S ATOM 0 H CYS A 12 3.756 -1.309 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 12 4.485 0.957 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.186 0.557 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.138 -1.023 0.703 1.00 0.00 H new