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 |
|
|
542579 |
2lkk   |
17303 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 27.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.746
_Stereo_assign_list.Total_e_high_states 49.438
_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 1 SER QB 135 no 100.0 48.8 0.004 0.009 0.005 2 0 no 0.099 0 0
1 2 PHE QB 24 yes 100.0 100.0 1.365 1.366 0.001 11 1 no 0.029 0 0
1 3 SER QB 72 yes 100.0 100.0 1.152 1.152 0.000 6 0 no 0.000 0 0
1 4 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 92 yes 100.0 93.8 0.243 0.259 0.016 5 0 no 0.128 0 0
1 5 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 6 TYR QB 20 yes 100.0 100.0 0.103 0.103 0.000 12 4 no 0.000 0 0
1 7 GLN QE 26 no 100.0 99.4 1.746 1.757 0.011 11 4 no 0.108 0 0
1 7 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LEU QB 45 no 100.0 100.0 0.048 0.048 0.000 8 2 no 0.223 0 0
1 8 LEU QD 10 no 100.0 100.0 1.253 1.253 0.000 14 4 no 0.000 0 0
1 9 GLN QB 96 no 100.0 100.0 0.009 0.009 0.000 5 1 no 0.073 0 0
1 9 GLN QE 77 no 100.0 99.6 0.853 0.857 0.003 6 2 no 0.063 0 0
1 9 GLN QG 15 no 100.0 88.2 0.024 0.027 0.003 12 0 no 0.050 0 0
1 10 SER QB 91 yes 100.0 100.0 0.178 0.178 0.000 5 0 no 0.000 0 0
1 11 GLN QB 122 yes 100.0 99.7 1.811 1.816 0.006 3 0 no 0.076 0 0
1 11 GLN QE 59 no 10.0 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 12 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ASN QB 23 no 100.0 100.0 0.016 0.016 0.000 11 1 no 0.000 0 0
1 13 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 14 PHE QB 30 yes 100.0 100.0 0.271 0.271 0.000 10 0 no 0.000 0 0
1 17 PHE QB 29 no 100.0 100.0 0.098 0.098 0.000 10 0 no 0.240 0 0
1 18 MET QG 42 no 100.0 97.5 0.059 0.060 0.002 8 0 no 0.246 0 0
1 19 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 GLY QA 140 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.123 0 0
1 23 LEU QB 114 no 100.0 38.8 0.013 0.034 0.021 4 2 no 0.185 0 0
1 23 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 24 PRO QB 69 yes 100.0 95.5 0.872 0.913 0.041 6 0 no 0.168 0 0
1 24 PRO QD 22 no 100.0 84.7 0.014 0.017 0.003 12 6 no 0.131 0 0
1 24 PRO QG 134 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.059 0 0
1 25 GLU QB 90 yes 100.0 77.8 0.245 0.315 0.070 5 0 no 0.222 0 0
1 26 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 68 no 100.0 97.2 0.013 0.013 0.000 6 0 no 0.115 0 0
1 27 LEU QB 95 no 100.0 97.6 0.066 0.068 0.002 5 1 no 0.261 0 0
1 27 LEU QD 37 no 100.0 100.0 2.621 2.621 0.000 9 3 no 0.000 0 0
1 28 ILE QG 33 yes 100.0 99.5 0.787 0.791 0.004 9 0 no 0.061 0 0
1 29 GLN QB 75 yes 100.0 100.0 0.266 0.266 0.000 6 1 no 0.000 0 0
1 29 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 30 LYS QB 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.033 0 0
1 31 GLY QA 107 yes 100.0 100.0 0.508 0.508 0.000 4 0 no 0.000 0 0
1 32 LYS QB 58 yes 100.0 100.0 1.134 1.134 0.000 7 1 no 0.006 0 0
1 32 LYS QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QE 60 yes 100.0 98.5 0.214 0.217 0.003 7 4 no 0.058 0 0
1 32 LYS QG 47 yes 100.0 84.0 0.274 0.326 0.052 8 3 no 0.058 0 0
1 33 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 ILE QG 89 yes 100.0 100.0 0.239 0.239 0.000 5 0 no 0.000 0 0
1 35 LYS QB 80 no 100.0 100.0 0.071 0.071 0.000 6 4 no 0.269 0 0
1 35 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 28 no 100.0 100.0 0.739 0.739 0.000 10 0 no 0.000 0 0
1 38 SER QB 88 no 100.0 62.6 0.050 0.080 0.030 5 0 no 0.287 0 0
1 39 GLU QB 44 no 100.0 100.0 0.061 0.061 0.000 8 1 no 0.000 0 0
1 39 GLU QG 74 no 100.0 100.0 0.033 0.033 0.000 6 1 no 0.000 0 0
1 41 VAL QG 12 no 100.0 100.0 1.540 1.540 0.000 13 2 no 0.000 0 0
1 42 GLN QE 34 no 100.0 100.0 2.542 2.542 0.000 9 1 no 0.005 0 0
1 43 ASN QB 73 no 100.0 100.0 0.021 0.021 0.000 6 1 no 0.145 0 0
1 43 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 GLY QA 106 yes 100.0 100.0 0.892 0.892 0.000 4 0 no 0.000 0 0
1 45 LYS QB 56 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.000 0 0
1 45 LYS QG 87 no 100.0 100.0 0.046 0.046 0.000 5 0 no 0.215 0 0
1 46 HIS QB 43 yes 100.0 100.0 1.013 1.013 0.000 8 1 no 0.009 0 0
1 47 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 48 LYS QB 86 no 100.0 100.0 0.054 0.054 0.000 5 0 no 0.234 0 0
1 48 LYS QG 131 yes 100.0 94.6 0.361 0.382 0.021 2 0 no 0.120 0 0
1 49 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 85 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 55 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 59 GLN QB 94 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.007 0 0
1 59 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 60 ASN QD 84 no 100.0 100.0 2.014 2.014 0.000 5 0 no 0.007 0 0
1 62 PHE QB 48 no 100.0 72.4 0.046 0.063 0.017 8 6 no 0.194 0 0
1 64 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 65 GLY QA 39 yes 100.0 100.0 0.594 0.594 0.000 9 5 no 0.000 0 0
1 66 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 67 GLU QG 83 yes 100.0 97.6 0.461 0.472 0.011 5 0 no 0.100 0 0
1 68 CYS QB 36 yes 100.0 97.2 1.561 1.606 0.046 9 2 no 0.181 0 0
1 69 GLU QB 136 no 100.0 47.3 0.052 0.110 0.058 2 1 no 0.335 0 0
1 69 GLU QG 112 no 100.0 19.2 0.017 0.086 0.070 4 1 no 0.267 0 0
1 70 LEU QD 7 no 100.0 100.0 0.405 0.405 0.000 15 3 no 0.000 0 0
1 71 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 MET QB 139 no 100.0 100.0 0.031 0.031 0.000 1 0 no 0.178 0 0
1 73 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QG 82 no 100.0 100.0 0.036 0.036 0.000 5 0 no 0.000 0 0
1 77 LYS QG 66 yes 100.0 82.1 0.105 0.128 0.023 6 0 no 0.152 0 0
1 78 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 79 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 VAL QG 8 yes 100.0 100.0 0.163 0.163 0.000 14 1 no 0.000 0 0
1 82 VAL QG 2 no 100.0 100.0 1.162 1.162 0.000 32 9 no 0.000 0 0
1 83 GLN QB 113 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.087 0 0
1 83 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 83 GLN QG 65 yes 100.0 100.0 0.464 0.464 0.000 6 0 no 0.000 0 0
1 84 LEU QB 79 no 100.0 100.0 0.014 0.014 0.000 6 3 no 0.125 0 0
1 84 LEU QD 6 no 100.0 100.0 1.244 1.244 0.000 19 5 no 0.000 0 0
1 85 GLU QB 102 no 100.0 85.5 0.099 0.115 0.017 4 0 no 0.355 0 0
1 85 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 GLY QA 41 no 100.0 38.4 0.013 0.035 0.021 8 0 no 0.160 0 0
1 88 ASN QB 11 yes 100.0 99.6 0.366 0.368 0.001 14 8 no 0.050 0 0
1 88 ASN QD 19 no 100.0 100.0 1.007 1.007 0.000 12 4 no 0.009 0 0
1 89 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 25 yes 100.0 100.0 0.766 0.766 0.000 11 2 no 0.000 0 0
1 90 LEU QD 1 no 100.0 100.0 0.738 0.738 0.000 37 8 no 0.000 0 0
1 91 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PHE QB 97 no 100.0 100.0 0.019 0.019 0.000 5 3 no 0.000 0 0
1 95 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 LYS QG 138 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.183 0 0
1 96 ASN QB 111 no 100.0 85.7 0.051 0.060 0.009 4 1 no 0.094 0 0
1 96 ASN QD 141 no 100.0 100.0 0.009 0.009 0.000 1 1 no 0.094 0 0
1 98 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 SER QB 17 yes 100.0 89.2 1.217 1.365 0.148 12 2 no 0.025 0 0
1 100 VAL QG 54 no 100.0 100.0 1.434 1.434 0.000 7 0 no 0.000 0 0
1 102 GLU QB 31 yes 100.0 99.5 2.529 2.543 0.014 10 1 no 0.099 0 0
1 103 LEU QB 13 no 100.0 100.0 0.013 0.013 0.000 13 4 no 0.123 0 0
1 103 LEU QD 3 no 100.0 100.0 0.456 0.456 0.000 29 4 no 0.000 0 0
1 104 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 104 ASN QD 76 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 105 GLY QA 100 yes 100.0 100.0 0.570 0.570 0.000 4 0 no 0.000 0 0
1 106 ASP QB 53 yes 100.0 100.0 0.775 0.775 0.000 7 0 no 0.015 0 0
1 107 ILE QG 52 no 100.0 100.0 0.076 0.076 0.000 7 0 no 0.000 0 0
1 108 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 110 ASN QB 64 no 100.0 91.8 0.026 0.028 0.002 6 0 no 0.213 0 0
1 110 ASN QD 78 no 30.0 100.0 0.001 0.001 0.000 6 3 no 0.000 0 0
1 112 MET QB 32 yes 100.0 99.7 0.542 0.544 0.002 9 0 no 0.048 0 0
1 112 MET QG 21 yes 100.0 100.0 0.147 0.147 0.000 12 5 no 0.000 0 0
1 114 LEU QB 18 yes 100.0 100.0 0.283 0.283 0.000 12 3 no 0.000 0 0
1 114 LEU QD 4 no 100.0 100.0 0.278 0.278 0.000 19 3 no 0.000 0 0
1 115 GLY QA 63 yes 100.0 99.9 0.348 0.349 0.000 6 0 no 0.016 0 0
1 116 ASP QB 99 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.085 0 0
1 118 VAL QG 14 no 100.0 100.0 0.933 0.933 0.000 12 0 no 0.000 0 0
1 119 PHE QB 50 yes 100.0 100.0 0.939 0.939 0.000 7 0 no 0.000 0 0
1 120 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 120 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ARG QD 115 yes 100.0 100.0 0.928 0.928 0.000 3 0 no 0.007 0 0
1 123 SER QB 9 yes 100.0 100.0 1.733 1.733 0.000 14 4 no 0.000 0 0
1 124 LYS QD 93 no 100.0 100.0 0.004 0.004 0.000 5 1 no 0.000 0 0
1 124 LYS QG 49 no 100.0 91.3 0.030 0.032 0.003 7 0 no 0.183 0 0
1 125 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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