USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 68 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 2.449 2.331 0.597 1.00 0.00 N ATOM 32 CA SER A 4 3.895 2.282 0.416 1.00 0.00 C ATOM 33 C SER A 4 4.417 0.870 0.662 1.00 0.00 C ATOM 34 O SER A 4 5.516 0.524 0.228 1.00 0.00 O ATOM 35 CB SER A 4 4.575 3.253 1.382 1.00 0.00 C ATOM 36 OG SER A 4 4.586 2.691 2.686 1.00 0.00 O ATOM 0 HA SER A 4 4.124 2.570 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.594 3.456 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.046 4.206 1.389 1.00 0.00 H new ATOM 0 HG SER A 4 5.023 3.312 3.306 1.00 0.00 H new ATOM 42 N ASP A 5 3.627 0.058 1.370 1.00 0.00 N ATOM 43 CA ASP A 5 4.041 -1.307 1.673 1.00 0.00 C ATOM 44 C ASP A 5 3.323 -2.316 0.760 1.00 0.00 C ATOM 45 O ASP A 5 2.163 -2.115 0.405 1.00 0.00 O ATOM 46 CB ASP A 5 3.722 -1.625 3.133 1.00 0.00 C ATOM 47 CG ASP A 5 2.263 -2.033 3.285 1.00 0.00 C ATOM 48 OD1 ASP A 5 1.934 -3.135 2.877 1.00 0.00 O ATOM 49 OD2 ASP A 5 1.495 -1.241 3.805 1.00 0.00 O ATOM 0 H ASP A 5 2.712 0.320 1.737 1.00 0.00 H new ATOM 0 HA ASP A 5 5.114 -1.388 1.500 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.369 -2.428 3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.928 -0.754 3.754 1.00 0.00 H new ATOM 54 N PRO A 6 3.984 -3.396 0.385 1.00 0.00 N ATOM 55 CA PRO A 6 3.380 -4.447 -0.495 1.00 0.00 C ATOM 56 C PRO A 6 2.277 -5.233 0.211 1.00 0.00 C ATOM 57 O PRO A 6 1.413 -5.827 -0.436 1.00 0.00 O ATOM 58 CB PRO A 6 4.564 -5.355 -0.843 1.00 0.00 C ATOM 59 CG PRO A 6 5.556 -5.160 0.251 1.00 0.00 C ATOM 60 CD PRO A 6 5.368 -3.738 0.760 1.00 0.00 C ATOM 0 HA PRO A 6 2.897 -4.015 -1.371 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.252 -6.397 -0.908 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.990 -5.089 -1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.397 -5.882 1.052 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.572 -5.309 -0.116 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.514 -3.679 1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.084 -3.054 0.304 1.00 0.00 H new ATOM 68 N ARG A 7 2.317 -5.235 1.540 1.00 0.00 N ATOM 69 CA ARG A 7 1.322 -5.956 2.327 1.00 0.00 C ATOM 70 C ARG A 7 -0.029 -5.245 2.281 1.00 0.00 C ATOM 71 O ARG A 7 -1.055 -5.825 2.641 1.00 0.00 O ATOM 72 CB ARG A 7 1.795 -6.065 3.780 1.00 0.00 C ATOM 73 CG ARG A 7 3.122 -6.835 3.844 1.00 0.00 C ATOM 74 CD ARG A 7 2.858 -8.347 3.877 1.00 0.00 C ATOM 75 NE ARG A 7 4.113 -9.077 4.019 1.00 0.00 N ATOM 76 CZ ARG A 7 4.131 -10.405 4.062 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.014 -11.076 3.975 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.263 -11.039 4.192 1.00 0.00 N ATOM 0 H ARG A 7 3.023 -4.748 2.092 1.00 0.00 H new ATOM 0 HA ARG A 7 1.203 -6.953 1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.922 -5.070 4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.040 -6.574 4.380 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.738 -6.585 2.980 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.681 -6.537 4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.193 -8.589 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.352 -8.655 2.962 1.00 0.00 H new ATOM 0 HE ARG A 7 4.990 -8.560 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.128 -10.581 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.028 -12.095 4.008 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.136 -10.516 4.261 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.276 -12.058 4.225 1.00 0.00 H new ATOM 92 N CYS A 8 -0.023 -3.988 1.848 1.00 0.00 N ATOM 93 CA CYS A 8 -1.255 -3.211 1.767 1.00 0.00 C ATOM 94 C CYS A 8 -2.282 -3.921 0.885 1.00 0.00 C ATOM 95 O CYS A 8 -1.931 -4.551 -0.111 1.00 0.00 O ATOM 96 CB CYS A 8 -0.958 -1.833 1.182 1.00 0.00 C ATOM 97 SG CYS A 8 -2.096 -0.622 1.902 1.00 0.00 S ATOM 0 H CYS A 8 0.815 -3.489 1.550 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.663 -3.106 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.073 -1.550 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.068 -1.854 0.098 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.846 0.555 1.409 1.00 0.00 H new ATOM 102 N ARG A 9 -3.549 -3.806 1.261 1.00 0.00 N ATOM 103 CA ARG A 9 -4.620 -4.435 0.500 1.00 0.00 C ATOM 104 C ARG A 9 -4.671 -3.878 -0.922 1.00 0.00 C ATOM 105 O ARG A 9 -4.924 -4.614 -1.875 1.00 0.00 O ATOM 106 CB ARG A 9 -5.963 -4.205 1.196 1.00 0.00 C ATOM 107 CG ARG A 9 -6.018 -5.018 2.491 1.00 0.00 C ATOM 108 CD ARG A 9 -7.340 -4.739 3.208 1.00 0.00 C ATOM 109 NE ARG A 9 -8.463 -5.128 2.363 1.00 0.00 N ATOM 110 CZ ARG A 9 -8.864 -6.392 2.285 1.00 0.00 C ATOM 111 NH1 ARG A 9 -8.252 -7.314 2.977 1.00 0.00 N ATOM 112 NH2 ARG A 9 -9.871 -6.712 1.519 1.00 0.00 N ATOM 0 H ARG A 9 -3.859 -3.287 2.083 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.421 -5.505 0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.093 -3.145 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.780 -4.497 0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.928 -6.082 2.270 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.179 -4.754 3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.375 -5.289 4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.411 -3.680 3.456 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.951 -4.415 1.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.466 -7.064 3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.560 -8.285 2.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.351 -5.991 0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.178 -7.683 1.460 1.00 0.00 H new ATOM 126 N TYR A 10 -4.431 -2.574 -1.054 1.00 0.00 N ATOM 127 CA TYR A 10 -4.455 -1.937 -2.369 1.00 0.00 C ATOM 128 C TYR A 10 -3.340 -0.897 -2.480 1.00 0.00 C ATOM 129 O TYR A 10 -2.855 -0.383 -1.473 1.00 0.00 O ATOM 130 CB TYR A 10 -5.810 -1.263 -2.584 1.00 0.00 C ATOM 131 CG TYR A 10 -5.936 -0.083 -1.650 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.212 -0.295 -0.293 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.784 1.221 -2.137 1.00 0.00 C ATOM 134 CE1 TYR A 10 -6.336 0.796 0.575 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.908 2.311 -1.269 1.00 0.00 C ATOM 136 CZ TYR A 10 -6.184 2.099 0.086 1.00 0.00 C ATOM 137 OH TYR A 10 -6.306 3.175 0.943 1.00 0.00 O ATOM 0 H TYR A 10 -4.221 -1.946 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.299 -2.699 -3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.905 -0.934 -3.619 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.616 -1.974 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.329 -1.300 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.571 1.385 -3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.549 0.633 1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.791 3.317 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.171 4.008 0.444 1.00 0.00 H new ATOM 147 N ARG A 11 -2.938 -0.596 -3.715 1.00 0.00 N ATOM 148 CA ARG A 11 -1.876 0.378 -3.953 1.00 0.00 C ATOM 149 C ARG A 11 -2.443 1.794 -4.046 1.00 0.00 C ATOM 150 O ARG A 11 -3.622 1.979 -4.346 1.00 0.00 O ATOM 151 CB ARG A 11 -1.136 0.039 -5.249 1.00 0.00 C ATOM 152 CG ARG A 11 -0.478 -1.335 -5.118 1.00 0.00 C ATOM 153 CD ARG A 11 0.184 -1.713 -6.443 1.00 0.00 C ATOM 154 NE ARG A 11 1.299 -0.817 -6.725 1.00 0.00 N ATOM 155 CZ ARG A 11 1.972 -0.894 -7.868 1.00 0.00 C ATOM 156 NH1 ARG A 11 1.638 -1.783 -8.763 1.00 0.00 N ATOM 157 NH2 ARG A 11 2.965 -0.080 -8.097 1.00 0.00 N ATOM 0 H ARG A 11 -3.330 -1.011 -4.561 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.183 0.335 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.831 0.042 -6.088 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.381 0.797 -5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.264 -1.320 -4.320 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.223 -2.082 -4.846 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.538 -2.743 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.547 -1.661 -7.250 1.00 0.00 H new ATOM 0 HE ARG A 11 1.567 -0.118 -6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.860 -2.419 -8.585 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.155 -1.842 -9.641 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.225 0.616 -7.398 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.481 -0.140 -8.975 1.00 0.00 H new