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 |
|
|
534717 |
2lq3   |
18290 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lq3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_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 2.080
_Stereo_assign_list.Total_e_high_states 105.062
_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 3 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 3 GLN QE 123 no 15.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 4 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 5 GLN QB 71 no 30.0 97.8 0.004 0.004 0.000 9 0 no 0.043 0 0
1 5 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 5 GLN QG 55 no 50.0 93.6 0.136 0.145 0.009 11 3 no 0.335 0 0
1 6 ASN QB 54 no 30.0 97.7 0.039 0.040 0.001 11 0 no 0.136 0 0
1 7 VAL QG 29 yes 100.0 99.8 0.269 0.269 0.000 15 1 no 0.092 0 0
1 8 LEU QB 58 no 40.0 100.0 0.379 0.379 0.000 11 4 no 0.027 0 0
1 8 LEU QD 47 no 45.0 52.0 0.080 0.153 0.074 13 3 no 0.474 0 0
1 9 GLY QA 39 no 55.0 96.3 0.128 0.133 0.005 14 3 no 0.187 0 0
1 10 GLN QB 57 no 95.0 99.1 0.854 0.862 0.008 11 4 no 0.191 0 0
1 10 GLN QG 63 no 20.0 96.2 0.043 0.045 0.002 10 3 no 0.095 0 0
1 12 LEU QB 70 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.176 0 0
1 13 GLU QG 89 no 10.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 14 VAL QG 7 no 100.0 99.8 4.063 4.070 0.006 30 6 no 0.165 0 0
1 15 CYS QB 37 no 30.0 95.4 0.048 0.051 0.002 14 1 no 0.108 0 0
1 17 CYS QB 69 no 100.0 100.0 0.004 0.004 0.000 9 0 no 0.257 0 0
1 19 PRO QB 72 no 20.0 85.6 0.009 0.011 0.002 9 1 no 0.161 0 0
1 19 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 19 PRO QG 109 no 20.0 69.3 0.002 0.003 0.001 5 3 no 0.127 0 0
1 22 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 GLY QA 65 no 25.0 92.9 0.012 0.013 0.001 10 5 no 0.135 0 0
1 28 PHE QB 50 no 50.0 98.1 0.400 0.408 0.008 12 0 no 0.211 0 0
1 29 CYS QB 79 no 20.0 99.5 0.232 0.233 0.001 8 0 no 0.131 0 0
1 30 GLN QG 97 no 15.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 32 ASP QB 110 no 35.0 93.2 0.024 0.026 0.002 4 0 no 0.152 0 0
1 34 GLN QG 53 no 65.0 96.5 0.206 0.213 0.008 11 0 no 0.222 0 0
1 36 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 36 ARG QG 61 no 20.0 98.8 0.084 0.085 0.001 10 0 no 0.145 0 0
1 37 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 VAL QG 5 no 100.0 99.6 4.414 4.433 0.019 34 5 no 0.307 0 0
1 42 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 MET QB 13 no 100.0 92.3 1.494 1.619 0.124 23 8 no 0.251 0 0
1 45 MET QG 20 no 80.0 96.1 0.368 0.383 0.015 19 8 no 0.228 0 0
1 47 GLU QG 19 no 100.0 98.0 2.031 2.071 0.041 19 6 no 0.252 0 0
1 48 GLU QB 99 no 35.0 98.2 0.173 0.176 0.003 6 2 no 0.161 0 0
1 48 GLU QG 46 no 75.0 91.8 0.157 0.171 0.014 13 2 no 0.175 0 0
1 49 PHE QB 36 no 45.0 96.3 0.101 0.104 0.004 14 0 no 0.152 0 0
1 50 LEU QB 34 yes 95.0 96.9 0.112 0.115 0.004 15 6 no 0.269 0 0
1 50 LEU QD 1 no 100.0 99.9 9.438 9.451 0.012 50 14 no 0.162 0 0
1 51 LEU QB 32 no 95.0 98.1 0.034 0.035 0.001 15 3 no 0.252 0 0
1 51 LEU QD 26 no 95.0 100.0 2.072 2.072 0.000 16 8 no 0.053 0 0
1 52 PHE QB 43 no 15.0 99.2 0.064 0.065 0.001 13 0 no 0.104 0 0
1 54 ARG QB 22 no 100.0 100.0 0.000 0.000 0.000 18 7 no 0.069 0 0
1 54 ARG QD 60 no 20.0 96.2 0.009 0.009 0.000 11 8 no 0.060 0 0
1 54 ARG QG 41 no 10.0 99.2 0.011 0.011 0.000 14 8 no 0.042 0 0
1 55 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 58 ASN QB 96 no 15.0 91.9 0.001 0.001 0.000 6 0 no 0.030 0 0
1 59 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 PRO QD 91 no 40.0 98.4 0.062 0.063 0.001 7 3 no 0.109 0 0
1 63 PRO QG 108 no 20.0 86.4 0.001 0.002 0.000 5 3 no 0.050 0 0
1 64 ARG QB 106 no 60.0 93.7 0.047 0.050 0.003 5 2 no 0.156 0 0
1 64 ARG QG 98 no 25.0 100.0 0.066 0.066 0.000 6 1 no 0.000 0 0
1 65 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 65 PRO QD 51 no 100.0 99.7 1.635 1.640 0.005 12 9 no 0.157 0 0
1 65 PRO QG 84 no 100.0 99.8 1.162 1.164 0.002 8 5 no 0.188 0 0
1 66 GLU QB 107 no 90.0 99.3 1.222 1.231 0.008 5 3 no 0.240 0 0
1 66 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 70 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 14 11 no 0.000 0 0
1 70 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 70 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 72 LEU QB 73 no 45.0 99.0 0.167 0.169 0.002 9 3 no 0.147 0 0
1 73 LYS QG 49 no 20.0 97.1 0.004 0.004 0.000 12 0 no 0.039 0 0
1 75 GLY QA 95 no 100.0 100.0 0.018 0.018 0.000 6 0 no 0.229 0 0
1 76 ASP QB 45 no 20.0 97.1 0.106 0.109 0.003 13 2 no 0.187 0 0
1 78 TRP QB 87 no 25.0 100.0 0.085 0.085 0.000 7 0 no 0.000 0 0
1 80 LEU QB 44 no 100.0 97.5 2.242 2.300 0.058 13 2 no 0.354 0 0
1 80 LEU QD 9 no 100.0 99.8 27.986 28.036 0.050 27 8 no 0.359 0 0
1 83 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 GLN QB 35 no 60.0 98.8 0.867 0.877 0.010 15 8 no 0.152 0 0
1 86 GLN QE 14 no 100.0 99.4 1.988 2.001 0.013 23 18 no 0.236 0 0
1 86 GLN QG 21 no 100.0 92.5 1.524 1.648 0.124 19 12 no 0.977 0 2
1 90 GLU QG 15 no 30.0 98.7 0.166 0.169 0.002 21 6 no 0.107 0 0
1 92 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 93 MET QB 31 no 15.0 71.0 0.008 0.012 0.003 15 3 no 0.152 0 0
1 93 MET QG 30 no 50.0 97.8 0.261 0.267 0.006 15 3 no 0.214 0 0
1 96 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 96 PRO QD 66 no 10.0 100.0 0.001 0.001 0.000 10 6 no 0.000 0 0
1 96 PRO QG 85 no 100.0 100.0 0.000 0.000 0.000 8 6 no 0.051 0 0
1 97 VAL QG 3 no 100.0 99.3 11.688 11.772 0.084 46 8 no 0.344 0 0
1 98 VAL QG 10 no 60.0 89.5 0.512 0.572 0.060 26 7 no 0.527 0 1
1 99 LEU QB 48 no 10.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 100 GLN QE 77 no 45.0 99.5 0.428 0.430 0.002 9 8 no 0.180 0 0
1 100 GLN QG 24 no 5.0 92.6 0.063 0.068 0.005 17 8 no 0.180 0 0
1 101 SER QB 56 no 70.0 99.3 0.168 0.169 0.001 11 4 no 0.135 0 0
1 103 GLU QB 40 no 30.0 56.5 0.011 0.019 0.008 14 4 no 0.260 0 0
1 103 GLU QG 75 no 20.0 100.0 0.003 0.003 0.000 9 4 no 0.000 0 0
1 104 LYS QG 81 no 5.0 100.0 0.001 0.001 0.000 8 1 no 0.000 0 0
1 107 LEU QB 64 no 100.0 100.0 0.039 0.039 0.000 10 5 no 0.000 0 0
1 107 LEU QD 12 no 100.0 99.7 3.376 3.385 0.009 23 8 no 0.180 0 0
1 108 ARG QB 17 no 100.0 98.5 0.126 0.128 0.002 21 7 no 0.114 0 0
1 108 ARG QD 59 no 90.0 99.7 0.830 0.832 0.002 11 7 no 0.182 0 0
1 108 ARG QG 74 no 25.0 100.0 0.002 0.002 0.000 9 4 no 0.000 0 0
1 109 TYR QB 11 no 50.0 83.7 0.109 0.130 0.021 23 5 no 0.453 0 0
1 110 VAL QG 2 no 55.0 88.4 4.402 4.981 0.579 50 16 no 0.977 0 8
1 111 SER QB 25 no 90.0 80.0 0.240 0.301 0.060 16 2 no 0.423 0 0
1 112 LEU QB 33 no 55.0 38.8 0.068 0.175 0.107 15 5 no 0.467 0 0
1 112 LEU QD 18 no 100.0 99.2 7.562 7.625 0.063 21 10 no 0.320 0 0
1 115 LEU QB 16 no 20.0 100.0 0.011 0.011 0.000 21 7 no 0.000 0 0
1 115 LEU QD 4 no 55.0 5.7 0.010 0.175 0.165 46 16 no 0.467 0 0
1 116 GLN QB 8 no 90.0 83.2 0.106 0.127 0.021 30 10 no 0.198 0 0
1 116 GLN QE 28 no 55.0 98.8 0.089 0.091 0.001 16 13 no 0.112 0 0
1 116 GLN QG 6 no 100.0 97.4 1.711 1.757 0.046 33 16 no 0.336 0 0
1 118 HIS QB 38 no 100.0 100.0 0.002 0.002 0.000 14 3 no 0.137 0 0
1 120 LEU QB 76 no 40.0 77.5 0.037 0.047 0.011 9 6 no 0.258 0 0
1 120 LEU QD 93 no 90.0 98.3 3.839 3.907 0.068 7 5 no 0.948 0 1
1 121 PRO QB 23 no 30.0 6.8 0.005 0.068 0.064 18 9 no 0.948 0 1
1 121 PRO QD 27 no 70.0 95.6 0.275 0.288 0.013 16 12 no 0.257 0 0
1 123 LEU QB 80 no 95.0 86.8 0.090 0.103 0.014 8 1 no 0.198 0 0
1 123 LEU QD 105 no 80.0 69.4 0.021 0.031 0.009 5 1 no 0.282 0 0
1 124 GLU QB 83 no 35.0 100.0 0.010 0.010 0.000 8 4 no 0.005 0 0
1 124 GLU QG 92 no 15.0 75.5 0.019 0.026 0.006 7 4 no 0.232 0 0
stop_
save_
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