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 |
|
|
437131 |
2k27   |
15693 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k27
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.218
_Stereo_assign_list.Total_e_high_states 4.949
_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 14 ASN QB 85 no 55.0 99.7 0.097 0.097 0.000 4 0 no 0.051 0 0
1 14 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 14 no 0.0 0.0 0.000 0.020 0.020 10 0 no 0.269 0 0
1 16 LEU QB 49 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.111 0 0
1 20 PHE QB 84 no 60.0 95.9 0.018 0.019 0.001 4 0 no 0.077 0 0
1 22 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLY QA 82 no 90.0 66.5 0.122 0.184 0.062 4 0 no 0.461 0 0
1 26 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 26 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 81 no 0.0 0.0 0.000 0.025 0.025 4 0 no 0.288 0 0
1 29 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 ARG QG 80 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.251 0 0
1 32 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 32 GLN QE 1 no 70.0 74.2 0.059 0.079 0.021 16 12 no 0.321 0 0
1 32 GLN QG 6 no 55.0 17.9 0.038 0.215 0.176 12 8 no 0.532 0 5
1 34 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 13 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.207 0 0
1 39 HIS QB 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.197 0 0
1 40 GLN QB 16 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.102 0 0
1 40 GLN QE 15 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.174 0 0
1 40 GLN QG 77 no 95.0 99.5 0.348 0.350 0.002 4 0 no 0.078 0 0
1 42 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 ARG QG 48 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.195 0 0
1 45 CYS QB 106 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.160 0 0
1 46 ASP QB 29 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.231 0 0
1 47 ILE QG 28 no 95.0 97.3 0.162 0.166 0.005 8 0 no 0.176 0 0
1 49 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QG 47 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.176 0 0
1 50 GLN QB 46 no 100.0 100.0 0.063 0.063 0.000 6 0 no 0.000 0 0
1 50 GLN QE 76 no 100.0 100.0 0.049 0.049 0.000 4 0 no 0.000 0 0
1 50 GLN QG 27 no 20.0 4.4 0.001 0.022 0.021 8 0 no 0.213 0 0
1 51 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ARG QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 53 VAL QG 12 no 30.0 3.3 0.001 0.044 0.043 10 0 no 0.554 0 1
1 57 CYS QB 26 no 80.0 41.7 0.004 0.010 0.006 8 0 no 0.192 0 0
1 58 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 SER QB 73 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.280 0 0
1 60 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 LEU QB 72 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.423 0 0
1 62 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 TYR QD 71 no 60.0 61.9 0.335 0.541 0.206 4 0 yes 1.586 3 10
1 66 TYR QB 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.125 0 0
1 66 TYR QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 70 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.383 0 0
1 69 GLY QA 103 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.073 0 0
1 71 ILE QG 42 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.301 0 0
1 76 ILE QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 80 LYS QB 102 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.317 0 0
1 80 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 3 no 75.0 49.7 0.011 0.022 0.011 12 0 no 0.177 0 0
1 87 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 VAL QG 24 no 65.0 100.0 0.282 0.282 0.000 8 0 no 0.000 0 0
1 89 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 GLU QG 65 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.539 0 1
1 91 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 2 no 100.0 94.8 0.128 0.135 0.007 12 0 no 0.113 0 0
1 95 TYR QB 40 no 100.0 93.1 0.016 0.017 0.001 6 0 no 0.074 0 0
1 96 LYS QB 99 no 75.0 94.2 0.262 0.278 0.016 2 0 no 0.568 0 1
1 97 ARG QB 98 no 95.0 96.8 0.276 0.285 0.009 2 0 no 0.424 0 0
1 97 ARG QG 11 no 100.0 0.0 0.000 0.026 0.026 10 0 no 0.409 0 0
1 98 GLN QE 32 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.198 0 0
1 98 GLN QG 31 no 0.0 0.0 0.000 0.017 0.017 8 4 no 0.243 0 0
1 99 ASN QB 5 no 55.0 7.5 0.003 0.037 0.034 12 8 no 0.343 0 0
1 99 ASN QD 17 no 60.0 41.2 0.008 0.020 0.012 10 8 no 0.343 0 0
1 100 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 MET QB 39 no 95.0 89.4 0.264 0.296 0.031 6 0 no 0.412 0 0
1 102 MET QG 19 no 60.0 43.6 0.046 0.106 0.060 9 0 no 0.392 0 0
1 103 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 TRP QB 95 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 106 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 109 ASP QB 22 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.150 0 0
1 110 ARG QB 64 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.229 0 0
1 110 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.065 0 0
1 112 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLU QB 60 no 30.0 99.3 0.010 0.010 0.000 4 0 no 0.038 0 0
1 114 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 VAL QG 7 no 100.0 100.0 0.122 0.122 0.000 11 0 no 0.000 0 0
1 118 ASP QB 51 no 20.0 3.4 0.003 0.098 0.095 5 0 no 0.470 0 0
1 120 ASP QB 21 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.457 0 0
1 122 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 PRO QB 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 124 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 128 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASN QB 8 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.214 0 0
1 129 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 130 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ARG QG 4 no 100.0 0.0 0.000 0.022 0.022 12 4 no 0.330 0 0
1 131 ILE QG 57 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.201 0 0
1 132 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ARG QG 36 no 70.0 98.6 0.143 0.145 0.002 6 0 no 0.134 0 0
1 135 LYS QB 35 no 100.0 82.7 0.070 0.085 0.015 6 0 no 0.137 0 0
1 137 GLN QB 34 no 70.0 92.7 0.199 0.214 0.016 6 0 no 0.200 0 0
1 137 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 GLN QB 88 no 100.0 99.4 0.590 0.594 0.003 2 0 no 0.258 0 0
1 138 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 PRO QB 54 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.273 0 0
1 140 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 142 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 144 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ASP QB 86 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.222 0 0
stop_
save_
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