NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440946 |
2k9u   |
16002 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.543
_Stereo_assign_list.Total_e_high_states 218.745
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 PHE QB 29 no 100.0 99.6 2.231 2.240 0.010 9 0 no 0.116 0 0
1 10 VAL QG 54 no 100.0 99.9 0.380 0.381 0.000 6 0 no 0.075 0 0
1 11 GLY QA 80 no 95.0 100.0 0.040 0.040 0.000 4 0 no 0.000 0 0
1 12 PRO QG 86 no 100.0 99.2 0.889 0.895 0.007 3 0 no 0.093 0 0
1 13 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLY QA 67 no 100.0 99.8 1.762 1.766 0.004 5 3 no 0.081 0 0
1 15 GLU QB 39 no 100.0 99.9 2.758 2.761 0.003 8 2 no 0.103 0 0
1 16 GLY QA 48 no 100.0 99.8 1.350 1.353 0.003 7 1 no 0.081 0 0
1 17 GLY QA 11 no 100.0 99.6 0.498 0.500 0.002 13 2 no 0.069 0 0
1 19 HIS QB 30 no 100.0 100.0 1.750 1.750 0.001 9 1 no 0.047 0 0
1 20 LYS QD 34 no 100.0 100.0 2.611 2.611 0.000 8 0 no 0.035 0 0
1 20 LYS QG 5 no 100.0 99.9 2.251 2.253 0.001 19 3 no 0.080 0 0
1 21 VAL QG 64 no 70.0 100.0 1.386 1.386 0.000 5 0 no 0.000 0 0
1 22 ARG QB 26 no 75.0 92.3 0.042 0.045 0.004 10 4 no 0.093 0 0
1 22 ARG QD 41 no 60.0 100.0 0.397 0.397 0.000 8 4 no 0.004 0 0
1 22 ARG QG 23 no 100.0 100.0 1.911 1.911 0.000 10 1 no 0.034 0 0
1 24 GLY QA 83 no 100.0 100.0 1.228 1.229 0.000 4 1 no 0.034 0 0
1 25 GLY QA 21 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
1 27 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 LEU QB 17 no 100.0 99.7 0.490 0.492 0.001 12 6 no 0.057 0 0
1 28 LEU QD 6 no 55.0 100.0 0.042 0.042 0.000 19 6 no 0.004 0 0
1 29 GLU QG 10 no 100.0 99.9 2.297 2.298 0.002 13 2 no 0.083 0 0
1 30 ARG QG 79 no 35.0 100.0 0.102 0.102 0.000 4 0 no 0.009 0 0
1 31 GLY QA 32 no 100.0 100.0 0.980 0.981 0.000 9 2 no 0.038 0 0
1 32 VAL QG 28 no 100.0 100.0 0.057 0.057 0.000 9 0 no 0.000 0 0
1 34 GLY QA 57 no 100.0 99.7 0.607 0.609 0.002 6 1 no 0.067 0 0
1 35 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 38 GLU QG 27 no 100.0 99.9 4.364 4.367 0.002 9 0 no 0.062 0 0
1 39 PHE QD 38 yes 100.0 99.7 1.168 1.171 0.003 8 2 no 0.075 0 0
1 39 PHE QE 95 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 ILE QG 91 no 55.0 99.8 0.123 0.123 0.000 2 0 no 0.073 0 0
1 42 TRP QB 20 no 100.0 99.9 2.060 2.062 0.001 10 0 no 0.058 0 0
1 47 GLY QA 47 no 100.0 99.4 0.338 0.340 0.002 7 1 no 0.061 0 0
1 51 LEU QD 56 no 10.0 100.0 0.006 0.006 0.000 6 1 no 0.002 0 0
1 53 ILE QG 37 no 100.0 100.0 0.220 0.220 0.000 8 2 no 0.004 0 0
1 55 VAL QG 7 no 100.0 100.0 1.736 1.737 0.000 17 7 no 0.042 0 0
1 56 GLU QG 25 no 100.0 99.7 1.783 1.789 0.006 10 3 no 0.081 0 0
1 58 PRO QB 44 no 100.0 99.4 3.351 3.372 0.022 7 0 no 0.150 0 0
1 65 PHE QD 85 no 90.0 90.7 7.221 7.964 0.744 3 0 yes 2.921 2 2
1 65 PHE QE 90 no 45.0 99.9 0.011 0.011 0.000 2 0 no 0.013 0 0
1 66 GLU QG 78 no 100.0 100.0 1.591 1.592 0.001 4 0 no 0.075 0 0
1 67 ASP QB 62 no 100.0 100.0 0.414 0.414 0.000 5 0 no 0.000 0 0
1 69 LYS QB 65 no 100.0 99.9 1.682 1.684 0.002 5 1 no 0.136 0 0
1 69 LYS QG 43 no 55.0 100.0 0.089 0.089 0.000 7 0 no 0.000 0 0
1 70 ASP QB 59 no 100.0 99.9 2.406 2.409 0.003 6 2 no 0.103 0 0
1 71 GLY QA 66 no 80.0 98.3 0.183 0.186 0.003 5 3 no 0.103 0 0
1 74 GLY QA 52 no 100.0 99.9 0.720 0.721 0.001 6 0 no 0.051 0 0
1 75 VAL QG 19 no 10.0 99.2 0.036 0.036 0.000 11 1 no 0.077 0 0
1 77 TYR QD 77 yes 80.0 88.9 1.365 1.535 0.170 4 0 no 0.956 0 7
1 79 VAL QG 2 no 100.0 69.6 1.914 2.750 0.836 26 4 yes 1.013 1 1
1 80 GLN QB 76 no 45.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0
1 81 GLU QG 35 no 100.0 99.7 2.250 2.256 0.006 8 1 no 0.125 0 0
1 82 PRO QB 84 no 100.0 100.0 2.230 2.230 0.000 4 2 no 0.000 0 0
1 82 PRO QD 16 no 100.0 97.6 0.458 0.469 0.011 12 5 no 0.125 0 0
1 82 PRO QG 13 no 100.0 98.9 1.259 1.273 0.014 12 0 no 0.157 0 0
1 84 ASP QB 58 no 85.0 99.9 0.180 0.181 0.000 6 2 no 0.025 0 0
1 85 TYR QB 24 no 100.0 99.9 4.045 4.048 0.003 10 2 no 0.121 0 0
1 85 TYR QD 75 yes 95.0 94.8 8.048 8.489 0.441 4 0 yes 2.621 2 3
1 85 TYR QE 31 yes 95.0 94.6 38.723 40.932 2.209 9 2 yes 3.708 5 6
1 86 GLU QG 22 no 100.0 99.8 2.736 2.742 0.006 10 1 no 0.096 0 0
1 87 VAL QG 4 no 100.0 100.0 3.716 3.716 0.000 20 1 no 0.000 0 0
1 89 ILE QG 51 no 45.0 46.4 0.002 0.005 0.002 6 0 no 0.070 0 0
1 90 LYS QB 15 no 100.0 98.3 0.722 0.734 0.012 12 3 no 0.111 0 0
1 90 LYS QE 9 no 100.0 99.8 4.284 4.291 0.006 14 6 no 0.110 0 0
1 90 LYS QG 8 no 100.0 99.9 0.452 0.453 0.000 14 4 no 0.094 0 0
1 91 PHE QD 82 no 100.0 100.0 11.989 11.990 0.000 4 1 no 0.021 0 0
1 91 PHE QE 88 no 100.0 100.0 14.734 14.735 0.000 3 1 no 0.050 0 0
1 93 ASP QB 46 no 100.0 98.5 0.549 0.558 0.008 7 1 no 0.111 0 0
1 94 GLU QG 42 no 70.0 99.6 0.473 0.475 0.002 7 0 no 0.085 0 0
1 98 ASP QB 55 no 100.0 100.0 2.802 2.802 0.001 6 1 no 0.049 0 0
1 100 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PHE QD 73 no 75.0 61.5 2.970 4.833 1.862 4 0 yes 2.793 7 12
1 101 PHE QE 93 no 75.0 78.3 3.880 4.956 1.076 2 1 yes 2.723 3 5
1 102 VAL QG 14 no 100.0 100.0 1.402 1.402 0.000 12 2 no 0.010 0 0
1 103 VAL QG 36 no 100.0 100.0 4.353 4.353 0.000 8 2 no 0.000 0 0
1 105 VAL QG 1 no 100.0 99.8 13.753 13.779 0.026 32 7 no 0.141 0 0
1 108 LEU QD 50 no 20.0 98.8 0.036 0.036 0.000 6 0 no 0.065 0 0
1 113 ARG QB 72 no 100.0 65.7 0.001 0.001 0.000 4 0 no 0.080 0 0
1 114 ARG QB 71 no 100.0 99.6 1.350 1.355 0.005 4 0 no 0.142 0 0
1 115 LEU QD 33 no 100.0 99.8 0.478 0.479 0.001 8 0 no 0.058 0 0
1 117 VAL QG 61 no 100.0 100.0 0.685 0.685 0.000 5 0 no 0.000 0 0
1 119 SER QB 70 no 100.0 100.0 3.613 3.613 0.000 4 0 no 0.051 0 0
2 8 ARG QD 92 no 75.0 99.8 0.838 0.840 0.002 2 1 no 0.079 0 0
2 8 ARG QG 81 no 85.0 99.7 0.765 0.768 0.002 4 1 no 0.089 0 0
2 9 VAL QG 12 no 100.0 100.0 7.951 7.951 0.000 12 0 no 0.047 0 0
2 11 SER QB 40 no 85.0 100.0 1.481 1.481 0.000 8 4 no 0.014 0 0
2 13 VAL QG 3 no 100.0 100.0 2.859 2.859 0.000 23 4 no 0.000 0 0
2 14 PHE QB 69 no 100.0 100.0 0.212 0.212 0.000 4 0 no 0.000 0 0
2 14 PHE QE 49 yes 100.0 99.9 5.880 5.887 0.007 6 0 no 0.180 0 0
2 15 ILE QG 94 no 25.0 99.9 0.138 0.138 0.000 1 0 no 0.044 0 0
2 17 LEU QD 18 no 70.0 99.8 0.031 0.031 0.000 11 0 no 0.025 0 0
2 19 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 PRO QG 60 no 15.0 99.8 0.018 0.018 0.000 5 0 no 0.014 0 0
stop_
save_
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