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 |
|
|
539319 |
2ll6   |
18027 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.071
_Stereo_assign_list.Total_e_high_states 76.159
_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 4 LEU QB 77 no 90.0 75.9 0.004 0.005 0.001 4 0 no 0.093 0 0
1 4 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLN QB 13 no 100.0 98.8 1.333 1.349 0.016 12 0 no 0.184 0 0
1 11 GLU QB 39 no 100.0 1.1 0.000 0.008 0.008 9 0 no 0.087 0 0
1 12 PHE QB 48 no 30.0 96.1 0.098 0.102 0.004 8 0 no 0.122 0 0
1 14 GLU QB 38 no 100.0 99.2 1.063 1.072 0.008 9 0 no 0.078 0 0
1 16 PHE QB 37 no 20.0 0.0 0.000 0.011 0.011 9 0 no 0.105 0 0
1 18 LEU QD 66 no 15.0 99.9 0.049 0.049 0.000 6 1 no 0.035 0 0
1 21 LYS QG 47 no 100.0 92.4 0.060 0.065 0.005 8 0 no 0.112 0 0
1 22 ASP QB 58 no 80.0 96.9 0.023 0.024 0.001 7 0 no 0.071 0 0
1 23 GLY QA 71 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.022 0 0
1 24 ASP QB 90 no 90.0 87.9 0.007 0.008 0.001 1 0 no 0.094 0 0
1 25 GLY QA 29 no 100.0 73.1 0.361 0.494 0.133 10 0 no 0.406 0 0
1 30 LYS QD 84 no 90.0 99.9 0.939 0.940 0.001 3 0 no 0.069 0 0
1 30 LYS QE 88 no 95.0 99.1 0.349 0.352 0.003 2 0 no 0.088 0 0
1 30 LYS QG 57 no 35.0 99.7 0.038 0.038 0.000 7 0 no 0.020 0 0
1 31 GLU QB 28 no 100.0 99.2 2.600 2.621 0.020 10 0 no 0.140 0 0
1 31 GLU QG 56 no 65.0 99.7 0.204 0.205 0.001 7 0 no 0.050 0 0
1 33 GLY QA 1 yes 100.0 99.5 0.117 0.118 0.001 24 3 no 0.082 0 0
1 35 VAL QG 27 no 100.0 100.0 1.451 1.451 0.000 10 0 no 0.000 0 0
1 39 LEU QD 70 no 10.0 99.7 0.078 0.078 0.000 5 0 no 0.074 0 0
1 40 GLY QA 17 no 100.0 100.0 0.340 0.340 0.000 11 0 no 0.003 0 0
1 42 ASN QB 76 no 75.0 71.8 0.023 0.031 0.009 4 0 no 0.102 0 0
1 47 GLU QB 36 no 100.0 91.8 0.391 0.426 0.035 9 0 no 0.284 0 0
1 47 GLU QG 35 no 10.0 96.8 0.159 0.164 0.005 9 0 no 0.124 0 0
1 48 LEU QD 21 no 40.0 92.3 0.000 0.000 0.000 11 3 no 0.012 0 0
1 50 ASP QB 34 no 100.0 29.7 0.014 0.049 0.034 9 0 no 0.170 0 0
1 52 ILE QG 8 no 100.0 95.0 2.072 2.180 0.108 13 2 no 0.287 0 0
1 53 ASN QB 46 no 100.0 99.7 2.184 2.191 0.007 8 0 no 0.088 0 0
1 54 GLU QB 45 no 90.0 76.3 0.042 0.055 0.013 8 0 no 0.220 0 0
1 55 VAL QG 7 no 100.0 99.7 1.074 1.076 0.003 13 0 no 0.073 0 0
1 56 ASP QB 3 no 85.0 54.6 0.024 0.044 0.020 15 0 no 0.269 0 0
1 58 ASP QB 55 no 100.0 0.0 0.000 0.008 0.008 7 0 no 0.095 0 0
1 61 GLY QA 14 no 100.0 2.6 0.001 0.044 0.043 12 2 no 0.269 0 0
1 64 ASP QB 69 no 100.0 84.3 0.064 0.076 0.012 5 0 no 0.112 0 0
1 67 GLU QB 16 no 100.0 98.9 5.410 5.470 0.061 11 0 no 0.213 0 0
1 69 LEU QB 83 no 25.0 89.4 0.473 0.529 0.056 3 0 no 0.255 0 0
1 74 ARG QB 33 no 100.0 99.1 0.300 0.302 0.003 9 0 no 0.061 0 0
1 77 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 LYS QG 54 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.013 0 0
1 78 ASP QB 75 no 90.0 99.9 0.047 0.047 0.000 4 0 no 0.030 0 0
1 80 ASP QB 64 no 95.0 100.0 0.112 0.112 0.000 6 0 no 0.026 0 0
1 81 SER QB 12 no 100.0 97.1 0.335 0.345 0.010 12 0 no 0.103 0 0
1 82 GLU QB 26 no 100.0 75.4 0.036 0.048 0.012 10 0 no 0.154 0 0
1 83 GLU QB 63 no 95.0 97.5 1.260 1.293 0.033 6 0 no 0.394 0 0
1 86 ARG QB 68 no 80.0 94.5 0.429 0.454 0.025 5 0 no 0.279 0 0
1 87 GLU QB 25 no 100.0 99.8 2.307 2.312 0.006 10 0 no 0.080 0 0
1 89 PHE QB 44 no 100.0 100.0 0.113 0.114 0.000 8 0 no 0.013 0 0
1 90 ARG QB 62 no 100.0 97.1 1.612 1.660 0.048 6 0 no 0.264 0 0
1 90 ARG QD 81 no 65.0 98.1 0.700 0.714 0.014 3 0 no 0.155 0 0
1 91 VAL QG 6 no 100.0 100.0 2.091 2.091 0.000 13 0 no 0.031 0 0
1 93 ASP QB 19 no 100.0 94.3 0.694 0.735 0.042 11 1 no 0.230 0 0
1 94 LYS QG 53 no 100.0 100.0 0.287 0.287 0.000 7 0 no 0.000 0 0
1 95 ASP QB 52 no 30.0 21.2 0.002 0.010 0.008 7 0 no 0.078 0 0
1 96 GLY QA 78 no 95.0 29.1 0.040 0.136 0.097 4 1 no 0.432 0 0
1 97 ASN QB 80 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.169 0 0
1 98 GLY QA 43 no 95.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 104 GLU QB 4 no 100.0 97.3 0.575 0.591 0.016 14 0 no 0.120 0 0
1 104 GLU QG 32 no 100.0 99.9 0.816 0.817 0.001 9 0 no 0.048 0 0
1 105 LEU QD 30 no 95.0 99.7 2.315 2.323 0.008 10 1 no 0.138 0 0
1 106 ARG QB 31 no 100.0 99.4 1.913 1.924 0.011 9 0 no 0.140 0 0
1 106 ARG QD 79 no 40.0 99.6 0.103 0.104 0.000 3 0 no 0.045 0 0
1 106 ARG QG 74 no 100.0 99.2 0.319 0.322 0.002 4 0 no 0.106 0 0
1 108 VAL QG 20 no 100.0 100.0 1.718 1.718 0.000 11 2 no 0.036 0 0
1 111 ASN QB 87 no 65.0 90.1 0.005 0.006 0.001 2 0 no 0.043 0 0
1 112 LEU QB 51 no 100.0 0.4 0.000 0.059 0.059 7 0 no 0.259 0 0
1 112 LEU QD 65 no 100.0 99.6 4.704 4.723 0.019 6 1 no 0.142 0 0
1 113 GLY QA 15 no 100.0 99.9 1.023 1.023 0.001 11 0 no 0.044 0 0
1 115 LYS QB 73 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.092 0 0
1 115 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 118 ASP QB 42 no 100.0 99.2 0.717 0.723 0.005 8 0 no 0.078 0 0
1 119 GLU QB 41 no 100.0 99.0 0.678 0.685 0.007 8 0 no 0.075 0 0
1 121 VAL QG 24 no 65.0 97.9 0.476 0.486 0.010 10 0 no 0.116 0 0
1 122 ASP QB 61 no 100.0 97.6 0.335 0.344 0.008 6 0 no 0.100 0 0
1 123 GLU QB 60 no 100.0 100.0 1.967 1.967 0.000 6 0 no 0.039 0 0
1 124 MET QB 23 no 100.0 99.6 1.927 1.935 0.008 10 0 no 0.105 0 0
1 125 ILE QG 49 no 75.0 77.5 0.454 0.586 0.132 8 2 no 0.347 0 0
1 126 ARG QB 40 no 100.0 99.3 3.852 3.881 0.029 8 0 no 0.178 0 0
1 127 GLU QB 11 no 100.0 99.2 1.584 1.597 0.013 12 0 no 0.198 0 0
1 130 ILE QG 89 no 100.0 100.0 0.950 0.950 0.000 1 0 no 0.001 0 0
1 131 ASP QB 72 no 65.0 96.6 0.617 0.639 0.022 4 0 no 0.207 0 0
1 132 GLY QA 10 no 100.0 98.5 0.095 0.097 0.001 12 0 no 0.330 0 0
1 134 GLY QA 5 no 100.0 12.1 0.000 0.001 0.001 14 2 no 0.073 0 0
1 136 VAL QG 2 no 100.0 99.3 0.868 0.874 0.006 15 0 no 0.114 0 0
1 138 TYR QB 50 no 65.0 80.9 0.146 0.181 0.034 7 0 no 0.229 0 0
1 138 TYR QD 86 no 60.0 32.8 2.527 7.704 5.177 3 1 yes 3.046 16 16
1 140 GLU QB 9 no 100.0 97.3 0.806 0.829 0.022 12 0 no 0.143 0 0
1 141 PHE QB 22 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.059 0 0
1 142 VAL QG 18 no 100.0 63.8 2.731 4.280 1.549 11 1 yes 2.149 8 8
2 4 LEU QD 59 no 100.0 99.8 2.441 2.445 0.004 7 5 no 0.101 0 0
stop_
save_
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