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 |
|
|
442390 |
2kcl   |
16084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcl
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.031
_Stereo_assign_list.Total_e_high_states 147.244
_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 1 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 3 PRO QB 108 no 45.0 100.0 0.011 0.011 0.000 7 0 no 0.000 0 0
1 3 PRO QD 85 no 35.0 98.4 0.007 0.007 0.000 11 2 no 0.032 0 0
1 3 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASP QB 86 no 100.0 100.0 0.247 0.247 0.000 11 3 no 0.000 0 0
1 6 PRO QB 96 no 20.0 99.8 0.007 0.007 0.000 9 1 no 0.018 0 0
1 6 PRO QD 117 no 5.0 100.0 0.005 0.005 0.000 6 2 no 0.000 0 0
1 6 PRO QG 95 no 100.0 98.4 0.174 0.177 0.003 9 1 no 0.142 0 0
1 7 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 ARG QB 47 no 90.0 100.0 0.243 0.243 0.000 19 7 no 0.008 0 0
1 9 ARG QD 43 no 90.0 99.9 1.246 1.247 0.001 21 8 no 0.075 0 0
1 9 ARG QG 72 no 95.0 99.0 0.102 0.103 0.001 13 2 no 0.092 0 0
1 10 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 12 LEU QB 79 no 100.0 100.0 0.349 0.349 0.000 12 3 no 0.000 0 0
1 12 LEU QD 27 no 100.0 100.0 5.707 5.707 0.000 24 7 no 0.000 0 0
1 14 GLN QB 78 no 100.0 100.0 0.113 0.113 0.000 12 2 no 0.000 0 0
1 14 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QG 39 no 90.0 99.9 0.087 0.088 0.000 21 3 no 0.032 0 0
1 15 GLU QB 73 no 95.0 100.0 0.024 0.024 0.000 13 3 no 0.000 0 0
1 15 GLU QG 81 no 100.0 100.0 0.201 0.201 0.000 12 4 no 0.000 0 0
1 16 HIS QB 32 no 100.0 100.0 0.203 0.203 0.000 23 9 no 0.015 0 0
1 17 LEU QB 53 no 100.0 100.0 0.870 0.870 0.000 17 3 no 0.024 0 0
1 17 LEU QD 13 no 100.0 100.0 8.111 8.111 0.000 31 8 no 0.019 0 0
1 18 LYS QB 94 no 100.0 100.0 0.142 0.142 0.000 9 0 no 0.000 0 0
1 18 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 HIS QB 91 no 35.0 100.0 0.040 0.040 0.000 10 2 no 0.000 0 0
1 20 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QB 23 no 95.0 97.8 0.090 0.092 0.002 26 12 no 0.117 0 0
1 21 ASN QD 15 no 100.0 99.8 2.263 2.267 0.004 30 15 no 0.099 0 0
1 23 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 24 ARG QB 52 no 100.0 60.2 0.003 0.005 0.002 18 12 no 0.117 0 0
1 24 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 ARG QG 58 no 85.0 99.9 0.078 0.078 0.000 17 8 no 0.036 0 0
1 26 LEU QB 38 no 100.0 100.0 3.933 3.933 0.000 22 10 no 0.000 0 0
1 26 LEU QD 9 no 100.0 100.0 4.664 4.666 0.002 44 19 no 0.071 0 0
1 28 LEU QB 45 no 100.0 100.0 0.300 0.300 0.000 19 4 no 0.000 0 0
1 28 LEU QD 10 no 100.0 100.0 7.901 7.902 0.001 39 10 no 0.049 0 0
1 29 PHE QB 22 no 100.0 100.0 0.537 0.537 0.000 26 12 no 0.000 0 0
1 30 GLU QB 90 no 50.0 79.4 0.004 0.004 0.001 10 2 no 0.058 0 0
1 30 GLU QG 57 no 5.0 100.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 31 GLU QB 89 no 100.0 100.0 0.526 0.526 0.000 10 1 no 0.000 0 0
1 31 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 31 no 95.0 100.0 0.470 0.470 0.000 23 8 no 0.000 0 0
1 32 LEU QD 3 no 100.0 100.0 4.421 4.422 0.001 55 24 no 0.075 0 0
1 33 VAL QG 7 no 100.0 100.0 11.281 11.282 0.000 46 13 no 0.031 0 0
1 34 GLU QB 103 no 95.0 100.0 0.104 0.104 0.000 8 1 no 0.000 0 0
1 34 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 60 no 25.0 99.6 0.018 0.018 0.000 17 10 no 0.030 0 0
1 37 PRO QB 99 no 55.0 99.8 0.172 0.173 0.000 9 7 no 0.068 0 0
1 37 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QG 112 no 40.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 38 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TYR QB 75 no 100.0 100.0 0.486 0.486 0.000 13 4 no 0.000 0 0
1 40 VAL QG 5 no 100.0 100.0 9.787 9.788 0.001 49 16 no 0.068 0 0
1 41 GLY QA 84 no 5.0 100.0 0.004 0.004 0.000 11 2 no 0.000 0 0
1 43 TYR QB 46 no 100.0 100.0 0.266 0.266 0.000 19 7 no 0.034 0 0
1 44 TYR QB 71 no 100.0 100.0 1.094 1.094 0.000 13 2 no 0.017 0 0
1 45 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 46 LEU QD 2 no 100.0 100.0 10.300 10.301 0.000 59 21 no 0.058 0 0
1 47 GLY QA 21 no 100.0 100.0 0.435 0.435 0.000 26 6 no 0.010 0 0
1 48 LYS QB 82 no 80.0 100.0 0.010 0.010 0.000 12 5 no 0.000 0 0
1 48 LYS QD 77 no 35.0 99.9 0.203 0.204 0.000 12 2 no 0.034 0 0
1 48 LYS QE 65 no 65.0 100.0 0.508 0.508 0.000 15 6 no 0.036 0 0
1 48 LYS QG 80 no 10.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 49 LEU QB 29 no 90.0 100.0 0.087 0.087 0.000 24 10 no 0.000 0 0
1 49 LEU QD 8 no 100.0 100.0 13.633 13.634 0.000 46 17 no 0.036 0 0
1 50 TYR QB 18 no 100.0 100.0 0.337 0.337 0.000 28 12 no 0.000 0 0
1 51 GLU QB 101 no 20.0 92.6 0.005 0.005 0.000 8 0 no 0.063 0 0
1 51 GLU QG 34 no 100.0 100.0 0.739 0.739 0.000 22 1 no 0.000 0 0
1 52 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 52 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.021 0 0
1 52 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 53 LEU QD 19 no 100.0 100.0 2.420 2.421 0.000 27 7 no 0.024 0 0
1 54 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 41 no 65.0 100.0 0.005 0.005 0.000 21 6 no 0.000 0 0
1 55 ARG QD 56 no 100.0 100.0 2.093 2.093 0.001 17 6 no 0.092 0 0
1 55 ARG QG 68 no 100.0 100.0 0.505 0.505 0.000 14 4 no 0.000 0 0
1 57 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 36 no 100.0 100.0 0.073 0.073 0.000 22 8 no 0.000 0 0
1 60 ILE QG 50 no 100.0 100.0 0.213 0.213 0.000 18 3 no 0.000 0 0
1 61 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 TYR QB 12 no 100.0 100.0 0.539 0.539 0.000 33 16 no 0.000 0 0
1 65 GLN QB 14 no 100.0 100.0 0.812 0.812 0.000 31 16 no 0.029 0 0
1 65 GLN QE 48 no 100.0 99.8 0.871 0.872 0.001 19 14 no 0.120 0 0
1 65 GLN QG 64 no 80.0 100.0 0.077 0.077 0.000 15 6 no 0.000 0 0
1 66 GLY QA 11 no 100.0 100.0 0.638 0.638 0.000 33 15 no 0.000 0 0
1 67 ILE QG 28 no 100.0 100.0 3.233 3.233 0.000 24 10 no 0.033 0 0
1 68 GLU QB 92 no 100.0 100.0 0.714 0.714 0.000 10 3 no 0.000 0 0
1 68 GLU QG 40 no 100.0 99.6 0.377 0.378 0.001 21 4 no 0.062 0 0
1 69 VAL QG 4 no 100.0 100.0 4.945 4.946 0.002 53 23 no 0.120 0 0
1 71 ARG QB 49 no 100.0 99.6 0.218 0.219 0.001 18 3 no 0.071 0 0
1 71 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 71 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 72 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QB 76 no 100.0 100.0 1.345 1.345 0.000 13 5 no 0.000 0 0
1 73 GLU QG 55 no 90.0 99.5 0.095 0.096 0.000 17 4 no 0.049 0 0
1 74 GLY QA 66 no 25.0 100.0 0.014 0.014 0.000 15 8 no 0.000 0 0
1 76 GLN QB 69 no 100.0 100.0 0.000 0.000 0.000 14 5 no 0.006 0 0
1 76 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 76 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 77 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 100 no 5.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 78 ASP QB 16 no 100.0 99.9 0.450 0.450 0.000 29 11 no 0.063 0 0
1 79 LEU QB 33 no 100.0 100.0 3.537 3.537 0.000 23 11 no 0.042 0 0
1 79 LEU QD 6 no 100.0 100.0 10.481 10.482 0.001 48 23 no 0.071 0 0
1 80 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 GLU QB 87 no 100.0 100.0 0.130 0.130 0.000 10 0 no 0.000 0 0
1 81 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 20 no 100.0 100.0 0.764 0.764 0.000 27 10 no 0.026 0 0
1 82 LEU QD 1 no 100.0 100.0 6.958 6.958 0.000 62 22 no 0.016 0 0
1 83 GLN QB 44 no 100.0 99.9 0.183 0.183 0.000 21 9 no 0.044 0 0
1 83 GLN QE 42 no 100.0 99.8 0.199 0.199 0.000 21 8 no 0.047 0 0
1 83 GLN QG 35 no 100.0 100.0 0.057 0.057 0.000 22 7 no 0.014 0 0
1 84 ASP QB 51 no 100.0 99.2 0.012 0.012 0.000 18 6 no 0.037 0 0
1 86 LYS QB 24 no 95.0 100.0 0.255 0.255 0.000 25 10 no 0.013 0 0
1 86 LYS QD 37 no 100.0 100.0 1.142 1.142 0.000 22 9 no 0.022 0 0
1 86 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 86 LYS QG 17 no 100.0 100.0 0.397 0.397 0.000 28 9 no 0.000 0 0
1 87 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 87 LEU QD 25 no 100.0 100.0 7.234 7.234 0.000 25 13 no 0.036 0 0
1 88 LYS QB 98 no 100.0 100.0 0.262 0.262 0.000 9 2 no 0.000 0 0
1 88 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 88 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 LYS QG 26 no 35.0 99.6 0.010 0.010 0.000 24 7 no 0.026 0 0
1 90 GLU QB 97 no 80.0 100.0 0.123 0.123 0.000 9 2 no 0.000 0 0
1 90 GLU QG 30 no 95.0 100.0 0.941 0.941 0.000 23 6 no 0.057 0 0
1 91 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 74 no 95.0 100.0 0.617 0.617 0.000 13 4 no 0.000 0 0
1 92 LEU QD 54 no 100.0 100.0 1.675 1.676 0.000 17 4 no 0.042 0 0
1 93 GLU QB 120 no 70.0 100.0 0.046 0.046 0.000 5 1 no 0.017 0 0
1 93 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
stop_
save_
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