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 |
|
|
503109 |
2l8j   |
17412 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.147
_Stereo_assign_list.Total_e_high_states 70.262
_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 6 LYS QB 126 no 45.0 97.1 0.017 0.017 0.001 2 0 no 0.062 0 0
1 6 LYS QG 125 no 15.0 96.6 0.008 0.009 0.000 2 0 no 0.054 0 0
1 7 PHE QB 109 no 90.0 99.9 1.514 1.515 0.001 3 0 no 0.082 0 0
1 15 PHE QB 79 no 85.0 100.0 1.013 1.013 0.000 5 1 no 0.059 0 0
1 16 GLU QB 62 no 100.0 99.9 1.806 1.808 0.002 6 1 no 0.059 0 0
1 17 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 LYS QB 30 no 100.0 99.9 1.693 1.695 0.001 9 2 no 0.067 0 0
1 19 LYS QD 92 no 80.0 99.7 0.769 0.771 0.002 4 1 no 0.073 0 0
1 19 LYS QE 139 no 50.0 98.0 0.058 0.059 0.001 1 1 no 0.082 0 0
1 19 LYS QG 138 no 70.0 98.9 0.105 0.106 0.001 1 1 no 0.082 0 0
1 20 LYS QG 78 no 90.0 99.8 0.112 0.113 0.000 5 1 no 0.053 0 0
1 21 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 135 no 25.0 88.3 0.005 0.006 0.001 1 0 no 0.065 0 0
1 22 GLY QA 65 no 100.0 98.7 0.120 0.122 0.002 6 4 no 0.071 0 0
1 23 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 GLU QG 74 no 100.0 99.9 2.192 2.196 0.003 5 0 no 0.073 0 0
1 24 LYS QB 112 no 95.0 99.9 2.786 2.788 0.002 3 2 no 0.065 0 0
1 25 ILE QG 113 no 70.0 99.9 1.206 1.207 0.001 3 3 no 0.061 0 0
1 26 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 107 no 85.0 99.8 1.229 1.232 0.003 3 0 no 0.073 0 0
1 27 LYS QB 106 no 75.0 96.7 0.038 0.040 0.001 3 0 no 0.067 0 0
1 27 LYS QD 137 no 100.0 99.7 0.373 0.374 0.001 1 1 no 0.059 0 0
1 27 LYS QG 91 no 100.0 99.4 0.389 0.391 0.002 4 1 no 0.077 0 0
1 28 LYS QB 24 no 75.0 98.8 0.180 0.182 0.002 10 2 no 0.067 0 0
1 28 LYS QD 57 no 90.0 99.5 0.860 0.864 0.004 6 0 no 0.074 0 0
1 28 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 134 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.068 0 0
1 30 PRO QD 56 no 100.0 99.6 0.288 0.289 0.001 6 0 no 0.059 0 0
1 31 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 VAL QG 44 no 35.0 99.9 0.280 0.280 0.000 8 5 no 0.076 0 0
1 34 PRO QB 95 no 60.0 100.0 0.651 0.651 0.000 4 2 no 0.057 0 0
1 34 PRO QD 104 no 10.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 34 PRO QG 120 no 50.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 35 VAL QG 1 no 100.0 100.0 1.416 1.416 0.000 23 7 no 0.000 0 0
1 37 VAL QG 10 no 95.0 99.7 0.453 0.454 0.001 14 0 no 0.080 0 0
1 38 GLU QB 38 no 80.0 99.8 0.641 0.642 0.001 8 0 no 0.079 0 0
1 39 LYS QB 94 no 100.0 99.3 0.167 0.168 0.001 4 2 no 0.058 0 0
1 39 LYS QD 49 no 75.0 99.8 1.220 1.223 0.003 7 1 no 0.077 0 0
1 39 LYS QE 111 no 100.0 99.9 1.778 1.780 0.002 3 1 no 0.062 0 0
1 41 PRO QB 103 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.074 0 0
1 41 PRO QD 73 no 100.0 95.5 0.002 0.002 0.000 5 0 no 0.069 0 0
1 41 PRO QG 72 no 90.0 91.4 0.048 0.052 0.004 5 0 no 0.071 0 0
1 42 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QB 82 no 85.0 98.3 0.026 0.027 0.000 5 2 no 0.063 0 0
1 44 ARG QD 53 no 80.0 99.8 1.196 1.198 0.002 7 2 no 0.066 0 0
1 44 ARG QG 118 no 15.0 36.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 45 VAL QG 2 no 60.0 98.7 0.129 0.131 0.002 22 8 no 0.084 0 0
1 46 PRO QB 102 no 95.0 99.9 0.237 0.237 0.000 3 0 no 0.050 0 0
1 46 PRO QD 15 no 55.0 99.2 0.196 0.198 0.002 13 4 no 0.071 0 0
1 46 PRO QG 101 no 75.0 91.0 0.020 0.022 0.002 3 0 no 0.062 0 0
1 47 ASP QB 90 no 15.0 89.4 0.001 0.001 0.000 4 0 no 0.041 0 0
1 48 LEU QB 89 no 85.0 99.7 0.257 0.258 0.001 4 0 no 0.067 0 0
1 48 LEU QD 23 no 70.0 99.8 0.957 0.959 0.002 10 0 no 0.077 0 0
1 49 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LYS QB 88 no 60.0 99.7 0.339 0.340 0.001 4 0 no 0.073 0 0
1 53 TYR QB 39 no 100.0 99.5 0.505 0.507 0.003 8 2 no 0.066 0 0
1 54 LEU QB 52 no 60.0 99.9 0.521 0.522 0.001 7 2 no 0.076 0 0
1 54 LEU QD 8 no 50.0 100.0 0.724 0.724 0.000 17 6 no 0.000 0 0
1 55 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 PRO QB 83 no 100.0 99.9 1.872 1.874 0.002 5 5 no 0.061 0 0
1 57 SER QB 64 no 10.0 46.0 0.001 0.002 0.001 6 2 no 0.073 0 0
1 58 ASP QB 71 no 65.0 99.2 0.080 0.081 0.001 5 0 no 0.063 0 0
1 59 LEU QB 35 no 100.0 99.5 0.423 0.425 0.002 9 5 no 0.061 0 0
1 59 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 61 VAL QG 3 no 55.0 99.5 0.874 0.878 0.004 21 3 no 0.081 0 0
1 62 GLY QA 31 no 50.0 99.8 0.032 0.032 0.000 9 3 no 0.032 0 0
1 63 GLN QB 34 no 75.0 99.8 0.557 0.559 0.001 9 4 no 0.058 0 0
1 64 PHE QB 17 no 100.0 99.2 0.467 0.471 0.004 13 5 no 0.075 0 0
1 65 TYR QB 48 no 100.0 100.0 1.183 1.183 0.000 7 1 no 0.032 0 0
1 66 PHE QB 29 no 90.0 100.0 1.361 1.361 0.001 9 2 no 0.065 0 0
1 67 LEU QB 37 no 35.0 98.4 0.016 0.016 0.000 8 0 no 0.071 0 0
1 67 LEU QD 13 no 80.0 99.7 1.121 1.125 0.003 14 5 no 0.084 0 0
1 68 ILE QG 26 no 20.0 99.2 0.195 0.196 0.002 9 0 no 0.068 0 0
1 69 ARG QB 61 no 20.0 99.7 0.079 0.079 0.000 6 1 no 0.055 0 0
1 69 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 LYS QB 117 no 90.0 86.4 0.001 0.001 0.000 2 0 no 0.056 0 0
1 70 LYS QG 70 no 40.0 97.8 0.022 0.023 0.001 5 0 no 0.056 0 0
1 71 ARG QB 69 no 50.0 100.0 0.041 0.041 0.000 5 0 no 0.001 0 0
1 72 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 HIS QB 100 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.014 0 0
1 74 LEU QB 81 no 70.0 98.3 0.067 0.068 0.001 5 2 no 0.065 0 0
1 74 LEU QD 4 no 100.0 100.0 4.724 4.726 0.002 21 8 no 0.071 0 0
1 75 ARG QB 43 no 90.0 40.3 0.002 0.004 0.002 8 4 no 0.069 0 0
1 76 PRO QD 33 no 100.0 99.4 0.613 0.617 0.004 9 4 no 0.069 0 0
1 76 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 20 no 100.0 99.9 3.070 3.071 0.002 11 5 no 0.059 0 0
1 80 LEU QB 77 no 90.0 100.0 1.671 1.671 0.001 5 1 no 0.059 0 0
1 80 LEU QD 28 no 80.0 100.0 0.694 0.694 0.000 9 2 no 0.065 0 0
1 84 VAL QG 6 no 100.0 100.0 2.988 2.988 0.001 19 9 no 0.078 0 0
1 85 ASN QB 42 no 70.0 97.8 0.050 0.051 0.001 8 4 no 0.062 0 0
1 85 ASN QD 127 no 75.0 99.7 0.542 0.544 0.002 2 1 no 0.065 0 0
1 86 ASN QB 132 no 75.0 99.5 0.007 0.007 0.000 1 0 no 0.027 0 0
1 86 ASN QD 99 no 40.0 99.9 0.112 0.113 0.000 3 0 no 0.053 0 0
1 88 ILE QG 27 no 5.0 43.5 0.002 0.004 0.002 9 1 no 0.066 0 0
1 89 PRO QD 11 no 100.0 99.6 0.604 0.606 0.002 14 2 no 0.066 0 0
1 90 PRO QB 68 no 95.0 99.0 0.002 0.002 0.000 5 0 no 0.066 0 0
1 90 PRO QD 110 no 90.0 100.0 0.528 0.528 0.000 3 1 no 0.028 0 0
1 92 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 MET QB 12 no 100.0 99.9 4.880 4.884 0.004 14 5 no 0.073 0 0
1 95 MET QG 54 no 40.0 97.2 0.054 0.056 0.002 7 3 no 0.063 0 0
1 96 GLY QA 18 no 100.0 99.8 0.748 0.750 0.002 13 9 no 0.076 0 0
1 97 GLN QB 45 no 100.0 99.9 0.118 0.118 0.000 7 0 no 0.051 0 0
1 98 LEU QB 60 no 80.0 99.9 0.455 0.455 0.000 6 1 no 0.051 0 0
1 98 LEU QD 76 no 95.0 100.0 1.776 1.776 0.000 5 1 no 0.028 0 0
1 99 TYR QB 5 no 100.0 99.8 2.060 2.064 0.004 19 8 no 0.072 0 0
1 100 GLU QB 59 no 35.0 98.8 0.043 0.044 0.001 6 1 no 0.055 0 0
1 101 ASP QB 67 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.069 0 0
1 102 ASN QD 96 no 20.0 98.9 0.096 0.097 0.001 4 3 no 0.062 0 0
1 103 HIS QB 87 no 100.0 100.0 0.613 0.613 0.000 4 0 no 0.027 0 0
1 104 GLU QG 98 no 35.0 98.4 0.005 0.005 0.000 3 0 no 0.042 0 0
1 105 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 ASP QB 55 no 40.0 98.6 0.077 0.078 0.001 6 0 no 0.066 0 0
1 107 TYR QB 41 no 85.0 99.0 0.156 0.157 0.002 8 4 no 0.071 0 0
1 108 PHE QB 86 no 10.0 98.8 0.018 0.018 0.000 4 0 no 0.066 0 0
1 109 LEU QB 16 no 100.0 98.3 0.198 0.202 0.003 13 5 no 0.078 0 0
1 109 LEU QD 22 no 80.0 99.8 0.736 0.737 0.001 10 0 no 0.072 0 0
1 110 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 7 no 50.0 99.6 0.447 0.449 0.002 17 2 no 0.081 0 0
1 113 TYR QB 63 no 100.0 99.9 0.461 0.461 0.001 6 2 no 0.066 0 0
1 114 SER QB 14 no 25.0 98.6 0.046 0.047 0.001 13 0 no 0.055 0 0
1 115 ASP QB 25 no 80.0 99.8 0.587 0.588 0.001 10 4 no 0.084 0 0
1 116 GLU QB 47 no 35.0 93.3 0.018 0.019 0.001 7 1 no 0.062 0 0
1 116 GLU QG 58 no 95.0 99.3 0.194 0.196 0.001 6 1 no 0.060 0 0
1 117 SER QB 21 no 45.0 96.9 0.033 0.034 0.001 10 0 no 0.074 0 0
1 118 VAL QG 51 no 75.0 100.0 0.259 0.259 0.000 7 2 no 0.000 0 0
1 119 TYR QB 85 no 30.0 99.1 0.053 0.053 0.000 4 0 no 0.058 0 0
2 3 MET QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 SER QB 50 no 35.0 99.5 0.416 0.418 0.002 7 2 no 0.067 0 0
2 9 GLU QB 32 no 95.0 97.3 0.117 0.121 0.003 9 4 no 0.065 0 0
2 11 TYR QB 80 no 100.0 99.9 1.370 1.372 0.002 5 2 no 0.061 0 0
2 13 ILE QG 40 no 25.0 99.3 0.273 0.275 0.002 8 3 no 0.069 0 0
2 14 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 LEU QB 93 no 10.0 63.4 0.001 0.002 0.001 4 2 no 0.058 0 0
2 15 LEU QD 9 no 70.0 99.9 1.101 1.101 0.001 15 3 no 0.066 0 0
2 16 PRO QB 66 no 100.0 100.0 0.054 0.054 0.000 5 0 no 0.013 0 0
2 17 GLU QB 97 no 35.0 98.9 0.096 0.097 0.001 3 0 no 0.073 0 0
2 18 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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