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 |
|
|
524685 |
2lll   |
18053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lll
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 56.700
_Stereo_assign_list.Total_e_high_states 160.550
_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 19 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 10 no 100.0 0.0 0.000 0.032 0.032 16 4 no 0.226 0 0
1 25 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 94 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
1 31 LEU QB 32 no 100.0 99.6 0.611 0.613 0.002 10 4 no 0.140 0 0
1 31 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 32 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QE 27 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.201 0 0
1 35 PHE QB 49 no 100.0 98.5 1.559 1.583 0.024 8 0 no 0.219 0 0
1 35 PHE QD 37 no 55.0 25.3 1.771 7.008 5.236 9 0 yes 2.055 44 56
1 35 PHE QE 62 no 55.0 25.6 1.631 6.381 4.751 6 0 yes 2.329 28 39
1 36 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 37 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 LEU QD 22 no 100.0 0.0 0.000 0.086 0.086 12 6 no 0.077 0 0
1 39 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QD 91 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.273 0 0
1 40 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 61 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.163 0 0
1 41 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QD 89 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.179 0 0
1 42 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ASP QB 88 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.129 0 0
1 44 LYS QB 29 no 90.0 100.0 0.537 0.537 0.000 10 2 no 0.000 0 0
1 44 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 46 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 46 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 33 no 100.0 0.0 0.000 9.608 9.608 10 6 no 0.018 0 0
1 48 LEU QD 5 no 100.0 0.0 0.000 7.895 7.895 18 10 yes 2.973 13 22
1 49 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 50 ASN QD 63 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.084 0 0
1 51 TRP QB 28 no 75.0 3.4 0.008 0.232 0.224 10 2 no 0.074 0 0
1 52 ARG QD 9 no 80.0 99.6 0.537 0.539 0.002 16 4 no 0.201 0 0
1 54 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 17 no 0.0 0.0 0.000 0.864 0.864 14 4 yes 1.796 6 9
1 59 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 36 no 70.0 100.0 0.013 0.013 0.000 9 0 no 0.000 0 0
1 65 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QD 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 66 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PHE QB 57 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.336 0 0
1 67 PHE QD 18 yes 95.0 95.2 11.219 11.783 0.564 14 5 yes 1.920 3 6
1 67 PHE QE 3 yes 95.0 94.0 40.921 43.511 2.589 20 8 yes 3.784 9 13
1 69 PRO QB 67 no 85.0 99.9 0.670 0.671 0.001 5 2 no 0.084 0 0
1 69 PRO QD 35 no 55.0 99.7 0.161 0.161 0.000 9 0 no 0.069 0 0
1 70 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 TYR QB 23 no 95.0 93.1 1.629 1.750 0.121 11 3 no 0.022 0 0
1 71 TYR QD 8 no 65.0 47.8 9.361 19.596 10.235 16 4 yes 2.614 70 93
1 71 TYR QE 2 no 65.0 40.0 6.561 16.385 9.824 20 8 yes 3.090 96 126
1 72 ILE QG 20 no 100.0 100.0 0.025 0.025 0.000 12 0 no 0.000 0 0
1 73 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 74 ARG QB 12 no 10.0 44.5 0.001 0.001 0.001 16 8 no 0.108 0 0
1 74 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 74 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 24 no 100.0 100.0 0.088 0.088 0.000 11 4 no 0.000 0 0
1 77 GLN QE 39 no 65.0 99.9 0.246 0.246 0.000 9 4 no 0.070 0 0
1 77 GLN QG 14 no 100.0 100.0 0.249 0.249 0.000 15 6 no 0.022 0 0
1 78 MET QG 46 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.117 0 0
1 79 VAL QG 11 no 100.0 0.0 0.000 1.331 1.331 16 6 no 0.236 0 0
1 81 VAL QG 7 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.069 0 0
1 82 TRP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 90 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 SER QB 44 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.124 0 0
1 92 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 92 PRO QD 43 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.091 0 0
1 92 PRO QG 56 no 70.0 100.0 0.736 0.736 0.000 6 0 no 0.053 0 0
1 93 PRO QG 117 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 96 LEU QB 65 no 100.0 0.0 0.000 0.488 0.488 6 6 no 0.016 0 0
1 96 LEU QD 53 no 100.0 0.0 0.000 0.083 0.083 7 2 no 0.000 0 0
1 97 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 98 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 99 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 99 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 103 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 TRP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLY QA 66 no 100.0 100.0 0.073 0.073 0.000 5 0 no 0.023 0 0
1 108 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 PHE QD 52 no 70.0 82.2 5.322 6.477 1.155 8 4 yes 1.901 9 12
1 110 PHE QE 51 no 70.0 83.0 6.831 8.226 1.395 8 4 yes 1.774 3 9
1 113 VAL QG 1 no 100.0 100.0 8.823 8.823 0.000 28 6 no 0.027 0 0
1 114 LEU QB 13 no 100.0 99.9 1.652 1.654 0.002 15 0 no 0.090 0 0
1 115 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.015 0 0
1 116 ASN QB 34 no 80.0 81.7 0.014 0.017 0.003 9 0 no 0.117 0 0
1 116 ASN QD 116 no 10.0 87.0 0.001 0.001 0.000 1 0 no 0.040 0 0
1 118 ASP QB 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0
1 119 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QG 19 no 100.0 98.8 0.646 0.654 0.008 12 0 no 0.205 0 0
1 121 GLU QB 38 no 100.0 100.0 1.957 1.958 0.001 9 2 no 0.078 0 0
1 122 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 124 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.027 0 0
1 125 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 30 no 100.0 0.0 0.000 0.101 0.101 10 4 yes 1.209 1 1
1 128 LYS QB 73 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.167 0 0
1 129 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 129 LYS QG 40 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.109 0 0
1 133 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 ARG QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 135 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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