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 |
|
|
445270 |
2kjd   |
16637 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.647
_Stereo_assign_list.Total_e_high_states 97.109
_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 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 5 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 7 MET QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 MET QG 142 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 8 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 8 LEU QD 4 no 95.0 0.0 0.000 0.014 0.014 26 16 no 0.330 0 0
1 9 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 23 no 95.0 94.1 1.114 1.185 0.070 16 9 no 0.982 0 1
1 10 PRO QD 6 no 100.0 99.2 2.060 2.076 0.016 23 7 no 0.232 0 0
1 11 ARG QD 140 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.393 0 0
1 11 ARG QG 106 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.138 0 0
1 11 ARG QH1 78 no 100.0 99.9 1.965 1.966 0.001 6 2 no 0.095 0 0
1 12 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.033 0 0
1 12 LEU QD 5 no 100.0 0.0 0.000 0.004 0.004 26 22 no 0.143 0 0
1 13 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 15 MET QB 18 no 100.0 99.7 0.524 0.525 0.001 17 4 no 0.093 0 0
1 15 MET QG 24 no 100.0 96.4 0.423 0.439 0.016 15 4 no 0.178 0 0
1 16 LYS QB 37 no 75.0 81.3 2.368 2.913 0.544 11 2 yes 1.309 6 8
1 16 LYS QD 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 16 LYS QG 139 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 17 LYS QB 15 no 100.0 97.9 0.993 1.014 0.021 17 3 no 0.228 0 0
1 17 LYS QD 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 17 LYS QE 38 no 65.0 91.9 0.061 0.066 0.005 11 4 no 0.264 0 0
1 17 LYS QG 25 no 100.0 98.4 1.059 1.076 0.017 15 5 no 0.278 0 0
1 18 GLY QA 112 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.101 0 0
1 19 PRO QD 111 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.101 0 0
1 20 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 45 no 95.0 99.4 1.479 1.488 0.009 9 4 no 0.270 0 0
1 22 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 24 PHE QB 12 no 100.0 99.9 3.529 3.532 0.003 18 2 no 0.092 0 0
1 25 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 HIS QB 76 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.302 0 0
1 28 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 29 ASP QB 134 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.121 0 0
1 32 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 132 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 33 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 34 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 35 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 37 ILE QG 11 no 90.0 97.7 2.571 2.633 0.061 18 2 no 0.936 0 1
1 38 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 38 ARG QD 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 38 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 29 no 5.0 0.0 0.000 0.030 0.030 14 4 no 0.714 0 1
1 41 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 42 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 42 PRO QD 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 43 ASP QB 96 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 44 SER QB 62 no 100.0 99.9 0.571 0.571 0.001 7 3 no 0.074 0 0
1 45 PRO QB 44 no 100.0 100.0 0.504 0.504 0.000 9 1 no 0.033 0 0
1 45 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 47 GLU QB 13 no 95.0 97.4 1.531 1.572 0.041 18 3 no 0.714 0 1
1 49 SER QB 8 no 100.0 97.3 0.389 0.400 0.011 21 9 no 0.134 0 0
1 51 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 52 ARG QD 127 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 52 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 55 ASP QB 33 no 100.0 0.0 0.000 0.045 0.045 12 6 no 0.936 0 1
1 56 ARG QB 26 no 100.0 99.9 1.334 1.336 0.002 14 2 no 0.096 0 0
1 56 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QG 71 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.185 0 0
1 57 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 GLU QB 14 no 100.0 100.0 2.847 2.848 0.001 18 7 no 0.081 0 0
1 59 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 60 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.046 0 0
1 61 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 GLY QA 40 no 100.0 99.9 1.040 1.041 0.001 11 7 no 0.137 0 0
1 63 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 64 CYS QB 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.080 0 0
1 65 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 68 LYS QB 69 no 85.0 69.7 0.703 1.009 0.306 6 0 yes 1.632 2 6
1 68 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 69 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 71 GLY QA 61 no 100.0 100.0 3.400 3.400 0.000 7 0 no 0.042 0 0
1 72 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 VAL QG 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 74 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 SER QB 20 no 100.0 99.8 1.065 1.066 0.002 16 2 no 0.092 0 0
1 77 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 31 no 100.0 100.0 6.595 6.597 0.002 12 2 no 0.092 0 0
1 78 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ARG QG 65 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.204 0 0
1 80 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 52 no 100.0 0.0 0.000 0.281 0.281 8 2 no 0.495 0 0
1 83 GLU QG 47 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.164 0 0
1 85 LYS QB 17 no 100.0 100.0 2.012 2.012 0.000 17 4 no 0.025 0 0
1 85 LYS QD 42 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.204 0 0
1 85 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.025 0 0
1 85 LYS QG 36 no 100.0 99.9 1.716 1.718 0.002 11 0 no 0.114 0 0
1 86 LEU QB 22 no 100.0 100.0 1.091 1.091 0.000 16 6 no 0.036 0 0
1 86 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 87 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 LEU QD 3 no 100.0 0.0 0.000 0.063 0.063 32 18 no 0.243 0 0
1 88 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 89 VAL QG 1 no 100.0 100.0 26.590 26.595 0.005 34 8 no 0.143 0 0
1 90 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 91 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 92 GLU QB 56 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.167 0 0
1 92 GLU QG 55 no 100.0 0.0 0.000 0.013 0.013 8 4 no 0.346 0 0
1 94 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0
1 95 GLU QB 64 no 100.0 100.0 1.469 1.469 0.000 6 0 no 0.014 0 0
1 95 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 96 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 97 PHE QB 27 no 100.0 99.8 1.590 1.592 0.003 14 3 no 0.198 0 0
1 98 LYS QB 46 no 95.0 88.4 1.803 2.041 0.238 8 0 yes 1.406 2 4
1 98 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 98 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 99 LYS QB 87 no 100.0 100.0 0.277 0.277 0.000 4 0 no 0.000 0 0
1 99 LYS QE 118 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.187 0 0
1 99 LYS QG 86 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.119 0 0
1 100 CYS QB 19 no 100.0 99.3 1.298 1.307 0.009 16 1 no 0.179 0 0
1 101 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 102 VAL QG 32 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.040 0 0
1 103 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 104 PRO QB 107 no 95.0 99.9 0.561 0.562 0.001 4 3 no 0.089 0 0
1 104 PRO QD 21 no 100.0 99.9 0.538 0.539 0.001 16 4 no 0.067 0 0
1 105 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 106 GLN QB 7 no 100.0 91.8 0.869 0.946 0.078 23 10 no 0.143 0 0
1 106 GLN QE 108 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 106 GLN QG 59 no 100.0 0.0 0.000 0.073 0.073 8 6 no 0.039 0 0
1 107 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 108 HIS QB 16 no 100.0 97.9 3.052 3.119 0.067 17 4 no 0.982 0 1
1 109 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 109 LEU QD 2 no 85.0 95.6 10.529 11.013 0.483 34 14 yes 1.117 3 14
1 110 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.067 0 0
1 112 PRO QG 105 yes 85.0 99.5 0.115 0.116 0.001 4 2 no 0.067 0 0
1 113 LEU QB 34 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.086 0 0
1 113 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.179 0 0
1 114 PRO QB 39 no 100.0 99.4 1.367 1.375 0.008 11 5 no 0.278 0 0
1 114 PRO QD 9 no 95.0 98.7 1.458 1.477 0.019 20 4 no 0.488 0 0
1 115 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PHE QB 116 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0
1 119 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 122 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
stop_
save_
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