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 |
|
|
613570 |
5u87   |
30209 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u87
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 58.668
_Stereo_assign_list.Total_e_high_states 221.697
_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 2 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 2 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 3 CYS QB 31 no 100.0 99.3 0.987 0.994 0.007 15 1 no 0.164 0 0
1 5 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QD 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 6 SER QB 101 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 7 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 PRO QB 71 no 100.0 99.8 0.363 0.363 0.001 7 2 no 0.041 0 0
1 8 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 PRO QG 84 no 100.0 100.0 3.317 3.318 0.001 5 1 no 0.040 0 0
1 10 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 12 PHE QB 27 no 55.0 3.0 0.562 18.571 18.009 17 6 yes 5.174 33 35
1 13 PRO QD 24 no 100.0 10.1 4.117 40.702 36.585 17 4 yes 6.502 47 53
1 13 PRO QG 105 no 95.0 51.3 3.937 7.668 3.731 3 0 yes 3.609 22 31
1 14 ASP QB 65 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.096 0 0
1 16 LEU QD 50 no 0.0 0.0 0.000 0.004 0.004 10 0 no 0.170 0 0
1 17 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 18 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 19 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 20 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 21 GLY QA 80 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.141 0 0
1 22 CYS QB 5 no 100.0 99.6 2.316 2.325 0.008 25 5 no 0.154 0 0
1 23 GLN QG 49 no 100.0 99.7 0.876 0.879 0.003 10 0 no 0.086 0 0
1 24 ILE QG 26 no 100.0 99.8 1.082 1.084 0.002 17 5 no 0.071 0 0
1 25 ARG QG 38 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.064 0 0
1 26 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 28 GLN QG 29 no 100.0 100.0 2.003 2.003 0.000 16 0 no 0.017 0 0
1 30 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 HIS QB 25 no 100.0 99.8 3.240 3.245 0.005 17 5 no 0.100 0 0
1 32 CYS QB 10 no 100.0 100.0 4.115 4.117 0.001 21 5 no 0.060 0 0
1 33 GLN QG 18 no 100.0 99.8 3.317 3.324 0.007 18 1 no 0.080 0 0
1 34 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 34 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 35 HIS QB 48 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.148 0 0
1 36 LEU QB 8 no 100.0 100.0 13.743 13.749 0.006 21 3 no 0.113 0 0
1 39 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 37 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.098 0 0
1 41 TYR QB 52 no 100.0 97.1 0.772 0.796 0.023 10 1 no 0.214 0 0
1 42 LYS QB 67 no 100.0 99.8 3.598 3.604 0.007 8 1 no 0.125 0 0
1 43 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 44 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 45 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QG 76 no 100.0 100.0 1.966 1.966 0.000 6 0 no 0.047 0 0
1 51 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLN QB 70 no 100.0 100.0 0.940 0.940 0.000 7 0 no 0.029 0 0
1 56 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LEU QD 93 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 58 LEU QB 3 no 100.0 99.9 2.202 2.205 0.003 27 11 no 0.100 0 0
1 58 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.027 0 0
1 59 CYS QB 9 no 100.0 99.9 3.016 3.020 0.004 21 4 no 0.126 0 0
1 60 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASN QB 34 no 100.0 99.5 3.084 3.099 0.015 14 2 no 0.122 0 0
1 62 GLN QB 44 no 100.0 100.0 1.931 1.932 0.001 11 3 no 0.043 0 0
1 63 LEU QB 21 no 100.0 99.6 2.428 2.438 0.010 18 6 no 0.104 0 0
1 63 LEU QD 33 no 100.0 0.0 0.000 0.010 0.010 14 2 no 0.123 0 0
1 65 GLU QB 61 no 100.0 100.0 1.262 1.262 0.000 8 0 no 0.020 0 0
1 65 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 39 no 100.0 100.0 1.435 1.436 0.000 12 3 no 0.042 0 0
1 67 GLU QB 28 no 100.0 100.0 3.193 3.194 0.001 17 7 no 0.042 0 0
1 68 LYS QB 47 no 100.0 99.8 2.258 2.262 0.004 10 0 no 0.104 0 0
1 68 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 8 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 0.000 0 0
1 70 CYS QB 2 no 100.0 100.0 5.536 5.537 0.001 32 6 no 0.052 0 0
1 71 GLN QB 32 no 100.0 100.0 3.479 3.480 0.001 15 5 no 0.056 0 0
1 71 GLN QG 12 no 100.0 100.0 3.296 3.298 0.001 21 6 no 0.092 0 0
1 72 CYS QB 16 no 100.0 99.5 3.235 3.250 0.015 19 2 no 0.141 0 0
1 73 GLU QB 7 no 100.0 99.9 3.969 3.973 0.004 23 1 no 0.096 0 0
1 75 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 GLN QB 46 no 100.0 99.8 0.638 0.639 0.001 10 0 no 0.083 0 0
1 77 GLN QG 14 no 100.0 98.9 1.552 1.569 0.017 20 1 no 0.188 0 0
1 78 VAL QG 15 no 100.0 0.0 0.000 0.002 0.002 20 6 no 0.061 0 0
1 79 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 GLU QG 74 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.152 0 0
1 81 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLN QG 17 no 100.0 100.0 1.764 1.765 0.001 19 3 no 0.087 0 0
1 85 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LEU QB 4 no 100.0 99.9 5.819 5.826 0.006 26 7 no 0.093 0 0
1 86 LEU QD 6 no 100.0 99.9 6.389 6.393 0.004 24 6 no 0.081 0 0
1 88 GLN QB 110 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.072 0 0
1 88 GLN QG 59 no 100.0 100.0 1.008 1.008 0.000 8 0 no 0.031 0 0
1 89 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 90 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 91 GLY QA 35 no 100.0 99.9 1.066 1.067 0.002 13 0 no 0.065 0 0
1 92 GLY QA 13 no 100.0 99.9 3.448 3.451 0.004 21 8 no 0.083 0 0
1 95 GLN QB 54 no 100.0 99.2 2.088 2.104 0.016 10 2 no 0.137 0 0
1 95 GLN QG 20 no 100.0 99.8 1.291 1.294 0.003 18 5 no 0.080 0 0
1 96 VAL QG 11 no 100.0 100.0 5.212 5.213 0.001 21 6 no 0.074 0 0
1 97 GLN QB 89 no 100.0 99.9 0.698 0.698 0.001 4 0 no 0.046 0 0
1 97 GLN QG 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 98 GLN QG 51 no 100.0 99.9 1.260 1.260 0.001 10 1 no 0.048 0 0
1 99 MET QB 23 no 100.0 99.7 3.826 3.839 0.013 17 3 no 0.112 0 0
1 100 VAL QG 19 no 100.0 99.9 5.745 5.754 0.008 18 3 no 0.113 0 0
1 101 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 102 LYS QE 41 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.126 0 0
1 104 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLN QG 68 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.059 0 0
1 105 MET QB 36 no 100.0 99.4 1.560 1.569 0.009 13 1 no 0.118 0 0
1 105 MET QG 58 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.099 0 0
1 106 LEU QB 40 no 100.0 99.8 0.723 0.725 0.002 12 4 no 0.076 0 0
1 107 PRO QB 43 no 100.0 100.0 0.720 0.720 0.000 11 3 no 0.029 0 0
1 107 PRO QD 22 no 100.0 99.9 3.188 3.191 0.003 18 8 no 0.086 0 0
1 107 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ASN QB 86 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.198 0 0
1 109 GLN QB 56 no 100.0 100.0 2.482 2.482 0.000 9 0 no 0.007 0 0
1 110 CYS QB 53 no 100.0 0.0 0.000 0.008 0.008 10 2 no 0.117 0 0
1 111 ASN QB 57 no 100.0 99.8 0.137 0.137 0.000 9 2 no 0.046 0 0
1 112 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 112 LEU QD 1 no 100.0 99.9 16.000 16.011 0.011 41 18 no 0.112 0 0
1 113 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 CYS QB 42 no 100.0 99.7 4.840 4.854 0.014 11 1 no 0.180 0 0
1 115 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ILE QG 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.131 0 0
stop_
save_
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