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 |
|
|
493837 |
2kr7   |
16629 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kr7
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 8
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.811
_Stereo_assign_list.Total_e_high_states 61.873
_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 5 ASP QB 90 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.499 0 0
1 6 LEU QD 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 7 GLU QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 9 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 10 LYS QG 50 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.186 0 0
1 11 GLN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QE 56 no 100.0 0.0 0.000 0.115 0.115 6 4 no 0.820 0 4
1 11 GLN QG 94 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.104 0 0
1 14 LEU QD 22 no 100.0 0.0 0.000 0.171 0.171 10 4 yes 1.157 1 3
1 15 ILE QG 49 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.176 0 0
1 17 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 11 no 100.0 0.0 0.000 1.049 1.049 14 4 yes 1.171 2 30
1 20 ARG QB 88 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.147 0 0
1 22 GLN QE 21 no 100.0 0.0 0.000 0.088 0.088 10 4 no 0.600 0 2
1 24 SER QB 87 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.345 0 0
1 26 ILE QG 12 no 100.0 95.5 3.345 3.503 0.159 12 0 no 0.535 0 1
1 29 ASP QB 13 no 100.0 85.5 2.079 2.432 0.354 12 4 no 0.705 0 4
1 30 SER QB 86 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.642 0 1
1 31 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QD 31 no 100.0 0.0 0.000 0.010 0.010 8 2 no 0.393 0 0
1 34 LYS QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 34 LYS QG 47 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.286 0 0
1 36 PRO QB 23 no 100.0 95.8 1.666 1.739 0.073 9 2 no 0.588 0 1
1 36 PRO QD 46 no 0.0 0.0 0.000 0.049 0.049 6 0 no 0.408 0 0
1 37 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 15 no 100.0 0.0 0.000 0.033 0.033 12 8 no 0.348 0 0
1 38 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 93 no 100.0 0.0 0.000 0.111 0.111 4 4 no 0.000 0 0
1 41 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QD 132 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.306 0 0
1 45 GLN QB 45 no 0.0 0.0 0.000 0.054 0.054 6 0 no 0.338 0 0
1 45 GLN QE 131 no 100.0 0.0 0.000 0.051 0.051 2 0 no 0.701 0 1
1 45 GLN QG 34 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.182 0 0
1 46 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 4 no 100.0 96.7 6.569 6.793 0.225 16 0 no 0.694 0 7
1 50 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 50 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 52 LYS QG 83 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.297 0 0
1 54 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.110 0 0
1 55 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 82 no 100.0 0.0 0.000 0.122 0.122 4 0 yes 1.020 1 3
1 56 LYS QB 29 no 100.0 99.7 2.430 2.437 0.007 8 0 no 0.288 0 0
1 58 GLN QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.129 0 0
1 58 GLN QE 80 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.315 0 0
1 59 ILE QG 79 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.244 0 0
1 60 GLY QA 17 no 100.0 96.7 3.285 3.397 0.113 11 5 no 0.741 0 1
1 61 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TRP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 63 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 63 GLU QG 77 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.139 0 0
1 64 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 44 no 100.0 0.0 0.000 0.129 0.129 6 0 no 0.807 0 4
1 65 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 6 no 0.0 0.0 0.000 0.122 0.122 16 4 no 0.551 0 1
1 69 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0
1 71 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 73 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 116 no 100.0 0.0 0.000 0.076 0.076 2 0 no 0.687 0 4
1 75 VAL QG 43 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.194 0 0
1 76 TYR QB 74 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.208 0 0
1 77 GLU QB 73 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.371 0 0
1 77 GLU QG 115 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.567 0 1
1 80 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 82 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QG 33 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.472 0 0
1 84 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 86 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASP QB 109 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.165 0 0
1 88 GLN QE 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 89 PHE QB 20 no 100.0 0.0 0.000 0.019 0.019 10 4 no 0.334 0 0
1 90 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 69 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.350 0 0
1 93 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 42 no 0.0 0.0 0.000 0.333 0.333 6 0 no 0.809 0 8
1 94 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.127 0 0
1 95 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 96 LYS QG 9 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.158 0 0
1 97 GLY QA 57 no 100.0 98.9 3.477 3.516 0.039 5 0 no 0.609 0 1
1 98 MET QB 67 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.285 0 0
1 98 MET QG 8 no 100.0 88.7 2.895 3.265 0.370 15 2 yes 1.080 2 9
1 99 SER QB 41 no 0.0 0.0 0.000 0.116 0.116 6 0 yes 1.086 1 2
1 100 VAL QG 1 no 100.0 98.9 19.999 20.232 0.232 28 5 no 0.714 0 4
1 101 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLY QA 35 no 100.0 80.3 1.181 1.470 0.289 7 1 no 0.809 0 4
1 103 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QB 40 no 100.0 0.0 0.000 0.062 0.062 6 0 no 0.455 0 0
1 108 GLN QE 64 no 100.0 70.5 1.697 2.406 0.709 4 0 yes 1.089 3 19
1 108 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ILE QG 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.159 0 0
1 113 ILE QG 28 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.191 0 0
1 114 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.073 0 0
1 115 LYS QB 38 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.249 0 0
1 115 LYS QG 2 no 100.0 79.6 1.205 1.514 0.309 18 2 yes 0.714 0 13
1 116 ASP QB 27 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.377 0 0
1 117 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 123 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 18 no 100.0 0.0 0.000 0.021 0.021 10 0 no 0.333 0 0
1 125 ASP QB 30 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.222 0 0
1 126 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 ASN QB 63 no 100.0 0.0 0.000 0.142 0.142 4 0 no 0.992 0 4
1 128 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LEU QD 62 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.423 0 0
1 132 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 133 LYS QG 26 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.342 0 0
1 135 LEU QB 16 no 100.0 99.3 1.276 1.285 0.010 11 0 no 0.197 0 0
1 137 PHE QB 61 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.409 0 0
1 138 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ARG QD 25 no 100.0 0.0 0.000 0.357 0.357 8 0 no 0.933 0 12
1 138 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 139 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LYS QB 32 no 100.0 0.0 0.000 0.079 0.079 8 4 no 0.379 0 0
1 140 LYS QD 5 no 100.0 97.0 1.446 1.491 0.045 16 3 no 0.371 0 0
1 140 LYS QE 14 no 100.0 0.0 0.000 0.035 0.035 12 6 no 0.489 0 0
1 141 VAL QG 3 no 100.0 0.0 0.000 0.044 0.044 16 0 no 0.473 0 0
1 142 LEU QD 24 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.226 0 0
1 143 GLY QA 7 no 100.0 68.9 1.514 2.198 0.685 15 0 yes 1.338 2 20
1 144 PHE QB 36 no 100.0 0.0 0.000 0.045 0.045 6 0 no 0.546 0 1
1 145 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ARG QG 97 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.312 0 0
1 146 GLU QG 59 no 100.0 0.0 0.000 0.331 0.331 4 0 no 0.977 0 12
1 147 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLU QB 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 150 GLU QB 95 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.294 0 0
stop_
save_
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