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 |
|
|
426053 |
2gzp   |
7178 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gzp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.740
_Stereo_assign_list.Total_e_high_states 62.673
_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 11 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 12 GLN QB 71 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.147 0 0
1 12 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 104 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.196 0 0
1 14 LEU QD 14 no 35.0 99.9 0.163 0.163 0.000 11 0 no 0.061 0 0
1 15 LEU QB 82 no 100.0 100.0 1.813 1.814 0.000 3 0 no 0.048 0 0
1 15 LEU QD 10 no 70.0 100.0 1.128 1.128 0.000 13 4 no 0.039 0 0
1 19 TRP QB 83 no 80.0 98.9 0.347 0.350 0.004 3 1 no 0.132 0 0
1 20 GLN QB 53 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.195 0 0
1 20 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 21 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 21 PRO QG 76 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.090 0 0
1 22 VAL QG 2 no 100.0 100.0 0.974 0.974 0.000 25 3 no 0.000 0 0
1 23 GLU QB 25 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.234 0 0
1 23 GLU QG 36 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.153 0 0
1 27 VAL QG 4 no 100.0 100.0 6.249 6.250 0.001 24 5 no 0.078 0 0
1 29 ASP QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 30 TRP QB 44 no 30.0 100.0 0.011 0.011 0.000 7 2 no 0.000 0 0
1 31 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QD 75 no 100.0 0.0 0.000 0.024 0.024 4 2 no 0.315 0 0
1 32 LYS QG 12 no 100.0 85.8 0.167 0.194 0.028 12 2 no 0.315 0 0
1 33 ARG QB 42 no 100.0 76.8 0.072 0.094 0.022 7 0 no 0.365 0 0
1 33 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 VAL QG 1 no 80.0 100.0 0.102 0.102 0.000 30 8 no 0.000 0 0
1 35 GLY QA 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 36 ASP QB 35 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.131 0 0
1 37 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0
1 38 VAL QG 9 no 10.0 100.0 0.016 0.016 0.000 14 2 no 0.000 0 0
1 39 ILE QG 67 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.163 0 0
1 40 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 LEU QD 3 no 100.0 99.8 1.277 1.279 0.002 24 4 no 0.133 0 0
1 41 LEU QB 41 no 100.0 99.9 0.440 0.441 0.001 7 0 no 0.102 0 0
1 41 LEU QD 8 no 100.0 100.0 1.408 1.408 0.001 16 3 no 0.102 0 0
1 42 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 55 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.080 0 0
1 56 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 55 no 100.0 98.6 0.363 0.368 0.005 6 2 no 0.130 0 0
1 60 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.095 0 0
1 61 LEU QB 24 no 85.0 94.6 0.269 0.285 0.015 8 0 no 0.200 0 0
1 61 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 62 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 62 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QG 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 64 GLU QB 65 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.237 0 0
1 64 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0
1 65 PHE QB 29 no 40.0 0.3 0.013 4.336 4.323 8 3 yes 3.720 12 12
1 65 PHE QD 95 no 40.0 94.0 0.004 0.005 0.000 2 0 no 0.058 0 0
1 65 PHE QE 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 GLN QB 20 no 100.0 99.0 0.139 0.140 0.001 9 2 no 0.096 0 0
1 67 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 PHE QD 73 no 70.0 66.7 8.640 12.961 4.321 4 2 yes 1.810 12 12
1 68 PHE QE 112 no 45.0 10.5 0.026 0.246 0.220 1 0 yes 1.083 2 6
1 69 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TRP QB 33 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.106 0 0
1 71 GLN QB 15 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.097 0 0
1 71 GLN QE 26 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.133 0 0
1 72 VAL QG 43 no 15.0 99.4 0.005 0.005 0.000 7 2 no 0.024 0 0
1 74 VAL QG 6 no 65.0 99.9 1.957 1.959 0.002 21 3 no 0.081 0 0
1 77 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 GLU QB 50 no 45.0 89.7 0.090 0.101 0.010 6 0 no 0.162 0 0
1 78 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QB 57 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.245 0 0
1 79 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 81 GLU QB 58 no 100.0 100.0 1.009 1.009 0.000 5 0 no 0.009 0 0
1 83 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLY QA 13 no 100.0 99.9 0.240 0.240 0.000 12 3 no 0.045 0 0
1 85 ASP QB 23 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.206 0 0
1 86 ARG QB 64 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.120 0 0
1 86 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 87 PHE QD 19 no 75.0 85.8 0.441 0.515 0.073 9 2 yes 1.114 1 1
1 87 PHE QE 28 no 65.0 85.2 4.846 5.685 0.840 8 3 yes 1.718 7 9
1 88 ASN QB 63 no 5.0 1.7 0.000 0.003 0.003 4 0 no 0.181 0 0
1 89 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 93 PRO QB 111 no 35.0 92.8 0.013 0.014 0.001 1 0 no 0.100 0 0
1 96 LEU QB 30 no 100.0 96.8 0.901 0.931 0.030 8 4 no 0.676 0 1
1 96 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 97 VAL QG 7 no 90.0 100.0 0.332 0.332 0.000 19 2 no 0.025 0 0
1 98 PHE QB 40 no 100.0 99.9 0.311 0.311 0.000 7 0 no 0.061 0 0
1 98 PHE QD 37 no 95.0 95.3 1.353 1.420 0.067 8 5 no 0.913 0 2
1 98 PHE QE 16 no 95.0 95.3 7.951 8.342 0.391 10 5 yes 1.793 3 3
1 100 ASP QB 48 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.215 0 0
1 101 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QB 18 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.066 0 0
1 102 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 102 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 102 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 107 no 100.0 0.0 0.000 0.162 0.162 2 2 no 0.000 0 0
1 103 LEU QD 5 no 95.0 100.0 0.584 0.584 0.000 23 9 no 0.054 0 0
1 104 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 105 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 46 no 95.0 98.4 0.192 0.195 0.003 6 0 no 0.101 0 0
1 115 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QD 22 no 100.0 99.9 3.832 3.837 0.004 8 0 no 0.097 0 0
1 117 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 117 LEU QD 21 no 90.0 100.0 2.567 2.568 0.001 8 0 no 0.097 0 0
1 119 LEU QB 60 no 100.0 100.0 0.661 0.661 0.000 4 0 no 0.023 0 0
1 119 LEU QD 39 no 5.0 100.0 0.055 0.055 0.000 7 0 no 0.000 0 0
1 121 ARG QB 45 no 100.0 98.7 0.944 0.957 0.013 6 0 no 0.215 0 0
1 122 SER QB 86 no 100.0 0.0 0.000 0.048 0.048 2 0 no 0.355 0 0
1 123 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 11 no 25.0 98.3 0.026 0.027 0.000 12 2 no 0.054 0 0
1 125 ASP QB 84 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.179 0 0
1 127 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
stop_
save_
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