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 |
|
|
522352 |
2l4v   |
17258 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 61.953
_Stereo_assign_list.Total_e_high_states 979.727
_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 MET QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QE 149 no 35.0 100.0 0.199 0.199 0.000 1 0 no 0.001 0 0
1 5 GLN QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 6 PRO QB 99 no 70.0 100.0 0.207 0.207 0.000 4 2 no 0.005 0 0
1 6 PRO QG 151 no 55.0 100.0 0.518 0.518 0.000 1 1 no 0.001 0 0
1 7 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 13 no 100.0 100.0 3.854 3.855 0.000 17 6 no 0.022 0 0
1 11 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 61 no 100.0 99.9 1.069 1.070 0.001 7 3 no 0.022 0 0
1 15 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 100 no 100.0 100.0 0.204 0.204 0.000 4 3 no 0.000 0 0
1 17 PRO QD 56 no 100.0 100.0 2.485 2.485 0.000 8 5 no 0.003 0 0
1 17 PRO QG 70 no 100.0 100.0 4.062 4.062 0.000 6 3 no 0.002 0 0
1 31 LEU QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 32 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 148 no 60.0 100.0 0.324 0.324 0.000 1 0 no 0.001 0 0
1 35 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 35 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 36 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 36 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 38 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 128 no 100.0 100.0 0.984 0.984 0.000 2 0 no 0.000 0 0
1 41 PRO QG 147 no 100.0 100.0 0.972 0.972 0.000 1 0 no 0.000 0 0
1 42 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QG 92 no 90.0 100.0 0.418 0.418 0.000 4 0 no 0.012 0 0
1 45 GLY QA 77 no 90.0 100.0 0.760 0.760 0.000 5 0 no 0.003 0 0
1 46 ILE QG 26 no 100.0 100.0 1.723 1.723 0.000 13 3 no 0.005 0 0
1 47 TYR QB 65 no 95.0 100.0 0.233 0.233 0.000 6 0 no 0.017 0 0
1 47 TYR QD 146 no 55.0 55.1 0.666 1.208 0.542 1 0 yes 2.114 8 8
1 48 ASP QB 126 no 85.0 100.0 0.194 0.194 0.000 2 0 no 0.000 0 0
1 50 PRO QG 145 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.008 0 0
1 51 LEU QB 76 no 100.0 100.0 0.718 0.718 0.000 5 0 no 0.007 0 0
1 51 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 53 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 59 LYS QB 44 no 95.0 100.0 0.632 0.633 0.000 9 1 no 0.026 0 0
1 59 LYS QD 106 no 100.0 100.0 0.503 0.503 0.000 3 2 no 0.007 0 0
1 59 LYS QE 39 no 100.0 100.0 1.272 1.272 0.000 11 6 no 0.006 0 0
1 59 LYS QG 69 no 100.0 100.0 1.093 1.093 0.000 6 2 no 0.020 0 0
1 60 GLU QB 105 no 100.0 100.0 1.849 1.849 0.000 3 1 no 0.004 0 0
1 60 GLU QG 59 no 100.0 100.0 1.387 1.387 0.000 7 2 no 0.008 0 0
1 61 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 62 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 LEU QD 1 no 100.0 60.4 22.820 37.799 14.979 30 9 no 0.026 0 0
1 64 ARG QB 75 no 100.0 100.0 0.091 0.091 0.000 5 0 no 0.000 0 0
1 64 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 ARG QG 15 no 100.0 100.0 2.841 2.841 0.000 17 10 no 0.001 0 0
1 65 PHE QB 80 no 100.0 100.0 0.007 0.007 0.000 5 1 no 0.000 0 0
1 65 PHE QD 9 yes 100.0 100.0 47.493 47.493 0.000 18 6 no 0.003 0 0
1 67 VAL QG 2 no 100.0 50.9 8.609 16.925 8.317 27 11 yes 2.462 12 12
1 68 ARG QB 16 no 100.0 100.0 3.099 3.099 0.000 16 4 no 0.011 0 0
1 68 ARG QG 30 no 100.0 100.0 2.284 2.284 0.000 13 8 no 0.004 0 0
1 69 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 69 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 89 no 100.0 99.9 0.838 0.839 0.001 4 0 no 0.052 0 0
1 70 TYR QD 33 yes 80.0 72.9 18.307 25.103 6.796 12 5 yes 2.745 29 33
1 70 TYR QE 7 yes 80.0 73.7 20.415 27.689 7.274 19 9 yes 3.203 30 39
1 71 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASN QB 18 no 100.0 100.0 2.131 2.132 0.000 16 9 no 0.023 0 0
1 72 ASN QD 35 no 100.0 100.0 1.073 1.073 0.000 11 3 no 0.011 0 0
1 73 LYS QB 43 no 100.0 100.0 3.080 3.080 0.000 10 4 no 0.032 0 0
1 73 LYS QD 73 no 100.0 84.7 2.598 3.069 0.471 6 4 no 0.021 0 0
1 73 LYS QE 62 no 100.0 83.3 2.155 2.588 0.433 7 4 no 0.003 0 0
1 73 LYS QG 37 no 100.0 99.7 0.491 0.493 0.002 11 4 no 0.079 0 0
1 74 ASN QB 103 no 100.0 100.0 1.682 1.682 0.000 3 0 no 0.027 0 0
1 74 ASN QD 47 no 100.0 99.9 0.637 0.637 0.000 9 5 no 0.040 0 0
1 75 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 75 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 77 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 78 LEU QB 121 no 100.0 100.0 0.205 0.205 0.000 2 0 no 0.015 0 0
1 78 LEU QD 108 no 15.0 45.8 0.067 0.146 0.079 3 3 no 0.000 0 0
1 79 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PHE QB 19 no 100.0 100.0 6.960 6.960 0.000 15 6 no 0.008 0 0
1 80 PHE QD 5 no 100.0 100.0 91.104 91.104 0.000 21 11 no 0.019 0 0
1 80 PHE QE 17 no 100.0 100.0 105.726 105.726 0.000 16 5 no 0.008 0 0
1 81 VAL QG 12 no 100.0 100.0 15.281 15.281 0.000 17 5 no 0.004 0 0
1 82 ARG QB 60 no 100.0 100.0 3.483 3.483 0.000 7 3 no 0.008 0 0
1 82 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 82 ARG QG 104 no 100.0 100.0 0.077 0.077 0.000 3 1 no 0.007 0 0
1 83 VAL QG 79 no 25.0 100.0 0.010 0.010 0.000 5 1 no 0.000 0 0
1 84 VAL QG 21 no 100.0 100.0 12.717 12.717 0.000 14 3 no 0.018 0 0
1 85 LYS QB 34 no 100.0 100.0 1.874 1.874 0.000 11 2 no 0.006 0 0
1 85 LYS QE 24 no 100.0 100.0 2.552 2.552 0.000 14 9 no 0.001 0 0
1 85 LYS QG 55 no 100.0 100.0 2.607 2.607 0.000 8 4 no 0.023 0 0
1 87 LYS QB 95 no 100.0 100.0 0.219 0.219 0.000 4 2 no 0.003 0 0
1 87 LYS QD 118 no 100.0 100.0 0.836 0.836 0.000 2 0 no 0.000 0 0
1 87 LYS QG 74 no 100.0 100.0 1.304 1.304 0.000 5 0 no 0.003 0 0
1 88 GLU QB 144 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 89 GLN QE 48 no 100.0 100.0 2.353 2.353 0.000 8 0 no 0.009 0 0
1 90 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 57 no 100.0 100.0 9.379 9.379 0.000 7 0 no 0.001 0 0
1 92 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLY QA 11 no 100.0 100.0 2.385 2.385 0.000 17 5 no 0.009 0 0
1 94 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 MET QG 72 no 100.0 100.0 2.782 2.782 0.000 6 4 no 0.001 0 0
1 95 MET QB 28 no 100.0 63.1 10.889 17.247 6.358 13 4 no 0.005 0 0
1 95 MET QG 67 no 100.0 100.0 1.807 1.807 0.000 6 2 no 0.000 0 0
1 97 TYR QB 81 no 100.0 100.0 0.991 0.991 0.000 5 2 no 0.003 0 0
1 97 TYR QD 31 yes 100.0 100.0 41.605 41.605 0.000 12 3 no 0.003 0 0
1 97 TYR QE 27 yes 100.0 100.0 79.082 79.082 0.000 13 4 no 0.007 0 0
1 98 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 100 VAL QG 4 no 100.0 100.0 17.941 17.941 0.000 23 6 no 0.019 0 0
1 101 GLU QB 38 no 100.0 100.0 1.181 1.181 0.000 11 6 no 0.010 0 0
1 101 GLU QG 36 no 100.0 100.0 3.293 3.293 0.000 11 4 no 0.006 0 0
1 102 VAL QG 40 no 10.0 100.0 0.130 0.130 0.000 11 7 no 0.013 0 0
1 103 ASN QB 29 no 100.0 100.0 4.389 4.389 0.000 13 6 no 0.005 0 0
1 103 ASN QD 150 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 104 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLY QA 78 no 100.0 100.0 0.312 0.312 0.000 5 1 no 0.000 0 0
1 107 LYS QB 66 no 100.0 100.0 1.095 1.095 0.000 6 1 no 0.000 0 0
1 108 LYS QD 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 108 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 108 LYS QG 64 no 100.0 100.0 1.811 1.811 0.000 6 0 no 0.003 0 0
1 109 LYS QB 50 no 100.0 100.0 3.892 3.892 0.000 8 3 no 0.018 0 0
1 110 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 110 LEU QD 8 no 100.0 100.0 9.057 9.057 0.000 18 6 no 0.017 0 0
1 111 TYR QB 54 no 100.0 83.1 2.739 3.297 0.558 8 4 no 0.000 0 0
1 111 TYR QD 3 no 100.0 100.0 128.146 128.146 0.000 26 12 no 0.025 0 0
1 111 TYR QE 53 no 100.0 100.0 19.861 19.861 0.000 8 4 no 0.005 0 0
1 112 GLU QB 58 no 100.0 100.0 3.530 3.530 0.000 7 2 no 0.001 0 0
1 112 GLU QG 93 no 100.0 100.0 1.917 1.917 0.000 4 1 no 0.003 0 0
1 114 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LYS QD 23 no 100.0 50.1 7.639 15.236 7.597 14 7 no 0.008 0 0
1 114 LYS QG 63 no 100.0 99.9 2.738 2.741 0.002 6 0 no 0.062 0 0
1 115 VAL QG 52 no 25.0 100.0 0.012 0.012 0.000 8 4 no 0.004 0 0
1 116 TRP QB 20 no 100.0 100.0 3.728 3.728 0.001 14 3 no 0.045 0 0
1 118 GLN QB 32 no 100.0 100.0 9.519 9.521 0.003 12 4 no 0.069 0 0
1 118 GLN QE 71 no 100.0 100.0 1.431 1.431 0.000 6 4 no 0.009 0 0
1 119 VAL QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 TRP QB 41 no 100.0 100.0 2.429 2.429 0.000 10 0 no 0.000 0 0
1 121 MET QB 25 no 100.0 100.0 1.782 1.782 0.000 13 1 no 0.012 0 0
1 121 MET QG 51 no 100.0 100.0 1.747 1.747 0.000 8 4 no 0.002 0 0
1 122 ASN QD 102 no 100.0 100.0 3.483 3.483 0.000 3 0 no 0.005 0 0
1 123 PHE QB 82 no 100.0 100.0 0.549 0.549 0.000 4 0 no 0.000 0 0
1 123 PHE QD 46 yes 100.0 100.0 33.721 33.721 0.000 9 4 no 0.001 0 0
1 123 PHE QE 114 yes 100.0 100.0 4.907 4.907 0.000 2 0 no 0.001 0 0
1 124 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 125 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 42 no 100.0 100.0 0.419 0.419 0.000 10 2 no 0.005 0 0
1 127 GLN QG 49 no 100.0 100.0 1.650 1.650 0.000 8 2 no 0.000 0 0
1 128 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 129 PHE QB 10 no 100.0 99.9 2.610 2.612 0.003 17 5 no 0.001 0 0
1 129 PHE QD 6 yes 95.0 85.7 39.362 45.927 6.566 20 7 yes 3.475 12 14
1 129 PHE QE 22 yes 95.0 89.8 17.405 19.372 1.967 14 6 yes 2.883 4 5
1 131 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.017 0 0
1 132 LEU QB 45 no 100.0 100.0 2.814 2.814 0.000 9 3 no 0.007 0 0
1 132 LEU QD 14 no 100.0 100.0 17.265 17.265 0.000 17 8 no 0.005 0 0
1 133 GLY QA 143 no 45.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 134 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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