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 |
|
|
555127 |
2lnt   |
18179 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 10
_Stereo_assign_list.Total_e_low_states 2.123
_Stereo_assign_list.Total_e_high_states 72.742
_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 17 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 LEU QD 19 no 90.0 93.0 1.986 2.137 0.151 20 8 no 0.400 0 0
1 27 LEU QB 45 no 100.0 100.0 0.006 0.006 0.000 14 7 no 0.205 0 0
1 27 LEU QD 12 no 90.0 97.3 1.955 2.010 0.055 24 11 no 0.294 0 0
1 28 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 LYS QG 68 no 60.0 99.0 1.046 1.056 0.010 10 3 no 0.172 0 0
1 30 SER QB 80 no 10.0 100.0 0.004 0.004 0.000 8 3 no 0.000 0 0
1 31 LYS QB 92 no 40.0 61.3 0.011 0.018 0.007 5 0 no 0.244 0 0
1 31 LYS QG 88 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.075 0 0
1 33 SER QB 60 no 10.0 99.2 0.102 0.103 0.001 11 4 no 0.089 0 0
1 34 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 34 ASN QD 63 no 100.0 50.0 0.001 0.003 0.001 11 8 no 0.119 0 0
1 35 LYS QB 52 no 30.0 9.3 0.001 0.013 0.011 13 6 no 0.252 0 0
1 35 LYS QD 40 no 30.0 97.4 0.070 0.071 0.002 15 7 no 0.102 0 0
1 35 LYS QE 82 no 10.0 30.3 0.009 0.031 0.022 8 4 no 0.252 0 0
1 36 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 36 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 37 LEU QB 67 no 50.0 35.7 0.003 0.007 0.005 10 3 no 0.219 0 0
1 37 LEU QD 10 no 50.0 77.8 0.094 0.121 0.027 24 9 no 0.263 0 0
1 40 ILE QG 34 no 40.0 83.8 0.019 0.023 0.004 15 2 no 0.121 0 0
1 43 LEU QB 102 no 40.0 100.0 0.203 0.203 0.000 3 2 no 0.026 0 0
1 43 LEU QD 61 no 70.0 27.0 0.011 0.041 0.030 11 5 no 0.337 0 0
1 44 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 45 GLU QG 106 no 10.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 46 CYS QB 30 no 100.0 98.8 2.202 2.229 0.027 16 5 no 0.186 0 0
1 47 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 48 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 50 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 50 GLN QG 36 no 100.0 5.7 0.004 0.066 0.062 15 3 no 0.340 0 0
1 52 LEU QD 4 no 100.0 99.9 8.415 8.422 0.007 34 8 no 0.123 0 0
1 55 VAL QG 5 no 70.0 95.1 0.511 0.538 0.027 33 6 no 0.214 0 0
1 56 PHE QB 22 no 30.0 99.0 0.108 0.109 0.001 19 6 no 0.078 0 0
1 58 GLU QB 29 no 10.0 32.7 0.000 0.000 0.000 16 3 no 0.044 0 0
1 58 GLU QG 21 no 20.0 7.0 0.001 0.012 0.011 19 4 no 0.244 0 0
1 59 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 LYS QG 26 no 30.0 89.0 0.017 0.019 0.002 17 4 no 0.091 0 0
1 61 GLU QB 33 no 20.0 44.8 0.009 0.019 0.011 15 2 no 0.234 0 0
1 61 GLU QG 43 no 90.0 94.4 0.737 0.781 0.044 14 5 no 0.327 0 0
1 62 ILE QG 25 no 100.0 91.3 1.067 1.169 0.102 17 3 no 0.372 0 0
1 63 GLN QB 65 no 10.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
1 65 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 65 LEU QD 9 no 80.0 97.4 2.063 2.118 0.055 25 10 no 0.322 0 0
1 67 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 15 5 no 0.079 0 0
1 68 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 69 PHE QB 16 no 100.0 43.6 0.029 0.067 0.038 22 7 no 0.316 0 0
1 70 VAL QG 2 no 100.0 99.0 5.728 5.784 0.056 42 11 no 0.306 0 0
1 71 LEU QD 1 no 90.0 99.1 4.124 4.162 0.038 43 12 no 0.193 0 0
1 72 LEU QD 42 no 40.0 46.3 0.013 0.028 0.015 14 4 no 0.219 0 0
1 74 LEU QD 101 no 90.0 99.7 0.007 0.007 0.000 3 2 no 0.272 0 0
1 75 VAL QG 96 no 20.0 97.6 0.100 0.102 0.002 4 0 no 0.137 0 0
1 76 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 LYS QB 72 no 60.0 70.8 0.000 0.000 0.000 9 1 no 0.013 0 0
1 81 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QG 100 no 60.0 73.5 0.000 0.000 0.000 3 1 no 0.013 0 0
1 82 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 83 LEU QD 74 no 90.0 99.0 1.549 1.565 0.015 9 3 no 0.177 0 0
1 84 SER QB 93 no 30.0 91.6 0.063 0.069 0.006 5 1 no 0.177 0 0
1 85 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 85 PRO QD 103 no 30.0 79.9 0.001 0.001 0.000 2 0 no 0.050 0 0
1 85 PRO QG 58 no 10.0 79.1 0.002 0.003 0.001 11 2 no 0.077 0 0
1 86 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 VAL QG 7 no 100.0 96.5 5.353 5.547 0.194 28 7 no 0.577 0 1
1 96 VAL QG 17 no 20.0 94.0 0.197 0.210 0.013 21 4 no 0.167 0 0
1 100 LEU QB 41 no 90.0 96.9 0.259 0.268 0.008 14 4 no 0.187 0 0
1 100 LEU QD 14 no 100.0 98.3 3.112 3.166 0.054 23 5 no 0.251 0 0
1 102 VAL QG 6 no 90.0 96.7 2.999 3.102 0.103 30 4 no 0.397 0 0
1 105 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 35 no 90.0 99.3 0.002 0.002 0.000 15 3 no 0.072 0 0
1 109 ARG QB 39 no 60.0 62.1 0.130 0.210 0.080 15 6 no 0.487 0 0
1 109 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 109 ARG QG 47 no 10.0 81.8 0.000 0.000 0.000 14 8 no 0.011 0 0
1 112 ASN QB 24 no 100.0 98.1 0.000 0.000 0.000 18 8 no 0.006 0 0
1 112 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 11 9 no 0.000 0 0
1 113 ARG QB 11 no 80.0 86.1 0.632 0.734 0.102 24 10 no 0.592 0 1
1 113 ARG QD 32 no 100.0 0.0 0.000 0.001 0.001 16 10 no 0.090 0 0
1 113 ARG QG 44 no 60.0 94.6 0.576 0.609 0.033 14 7 no 0.341 0 0
1 114 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 114 LEU QD 20 no 100.0 98.3 11.620 11.823 0.202 19 4 no 0.487 0 0
1 115 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 117 TYR QB 62 no 60.0 91.8 0.314 0.342 0.028 11 6 no 0.391 0 0
1 118 GLU QB 56 no 20.0 50.0 0.003 0.007 0.003 11 1 no 0.182 0 0
1 118 GLU QG 57 no 30.0 49.4 0.033 0.068 0.034 11 2 no 0.451 0 0
1 119 PRO QB 27 no 100.0 100.0 0.000 0.000 0.000 17 5 no 0.019 0 0
1 121 ASP QB 48 no 100.0 93.3 1.112 1.192 0.080 13 3 no 0.461 0 0
1 124 LEU QB 37 no 30.0 45.7 0.000 0.001 0.001 15 5 no 0.073 0 0
1 124 LEU QD 3 no 90.0 94.9 0.844 0.889 0.045 38 21 no 0.295 0 0
1 125 LEU QB 51 no 50.0 99.8 0.490 0.491 0.001 13 4 no 0.073 0 0
1 125 LEU QD 15 no 100.0 97.4 4.741 4.866 0.126 23 10 no 0.372 0 0
1 126 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 126 LEU QD 28 no 80.0 99.6 1.749 1.755 0.006 16 2 no 0.207 0 0
1 127 ASP QB 13 no 50.0 100.0 0.179 0.179 0.000 23 4 no 0.000 0 0
1 128 ASN QB 31 no 30.0 94.0 0.119 0.127 0.008 16 8 no 0.200 0 0
1 128 ASN QD 23 no 40.0 14.6 0.006 0.040 0.034 19 13 no 0.310 0 0
1 129 MET QB 54 no 90.0 98.3 1.740 1.769 0.029 12 6 no 0.260 0 0
1 131 LYS QB 89 no 70.0 99.7 0.430 0.431 0.001 6 1 no 0.099 0 0
1 131 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 133 LEU QB 46 no 90.0 96.0 0.527 0.549 0.022 14 8 no 0.187 0 0
1 133 LEU QD 8 no 80.0 97.5 1.074 1.101 0.028 26 7 no 0.187 0 0
1 134 LYS QB 97 no 40.0 90.3 0.005 0.006 0.001 3 0 no 0.073 0 0
1 134 LYS QG 83 no 90.0 86.7 0.011 0.013 0.002 7 0 no 0.299 0 0
1 136 LEU QB 69 no 20.0 3.0 0.000 0.008 0.008 10 4 no 0.191 0 0
1 136 LEU QD 73 no 60.0 50.4 0.009 0.017 0.008 9 3 no 0.191 0 0
1 137 LYS QG 109 no 20.0 75.0 0.005 0.007 0.002 1 1 no 0.130 0 0
1 139 GLU QB 53 no 40.0 74.7 0.061 0.082 0.021 12 1 no 0.454 0 0
1 139 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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