NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377576 |
1ga3   |
4843 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ga3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_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 0.088
_Stereo_assign_list.Total_e_high_states 97.119
_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 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.002 0 0
1 3 PRO QB 101 no 40.0 100.0 0.173 0.173 0.000 4 0 no 0.000 0 0
1 3 PRO QD 145 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 4 VAL QG 57 no 80.0 100.0 0.178 0.178 0.000 7 3 no 0.025 0 0
1 5 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 PRO QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 PRO QB 55 no 20.0 100.0 0.055 0.055 0.000 7 2 no 0.000 0 0
1 6 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 6 PRO QG 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 10 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 11 ARG QB 117 no 100.0 100.0 2.423 2.423 0.000 3 0 no 0.005 0 0
1 11 ARG QG 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLU QB 100 no 90.0 100.0 1.033 1.033 0.000 4 0 no 0.004 0 0
1 12 GLU QG 65 no 100.0 100.0 0.718 0.718 0.000 6 0 no 0.000 0 0
1 13 LEU QB 42 no 35.0 100.0 0.203 0.203 0.000 8 3 no 0.000 0 0
1 13 LEU QD 16 no 80.0 100.0 0.582 0.583 0.000 12 3 no 0.037 0 0
1 14 ILE QG 52 no 10.0 98.8 0.001 0.001 0.000 7 0 no 0.013 0 0
1 15 GLU QB 154 no 100.0 100.0 0.798 0.798 0.000 1 0 no 0.000 0 0
1 15 GLU QG 64 no 100.0 100.0 0.117 0.117 0.000 6 0 no 0.000 0 0
1 16 GLU QB 99 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.035 0 0
1 17 LEU QB 116 no 95.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 17 LEU QD 51 no 70.0 100.0 1.104 1.104 0.000 7 0 no 0.011 0 0
1 18 VAL QG 7 no 100.0 100.0 1.718 1.719 0.000 17 3 no 0.032 0 0
1 19 ASN QB 121 no 100.0 100.0 0.074 0.074 0.000 3 1 no 0.000 0 0
1 19 ASN QD 88 no 95.0 100.0 0.757 0.757 0.000 5 1 no 0.001 0 0
1 20 ILE QG 20 no 100.0 100.0 2.861 2.862 0.001 11 0 no 0.040 0 0
1 22 GLN QB 120 no 100.0 100.0 0.750 0.750 0.000 3 1 no 0.008 0 0
1 22 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 22 GLN QG 143 no 90.0 100.0 0.247 0.247 0.000 2 1 no 0.001 0 0
1 23 ASN QB 45 no 100.0 99.9 0.318 0.318 0.000 8 4 no 0.020 0 0
1 23 ASN QD 77 no 100.0 100.0 0.467 0.467 0.000 6 5 no 0.020 0 0
1 24 GLN QB 98 no 60.0 99.9 0.328 0.329 0.000 4 0 no 0.055 0 0
1 24 GLN QE 142 no 65.0 100.0 0.112 0.112 0.000 2 1 no 0.011 0 0
1 24 GLN QG 104 no 55.0 99.7 0.214 0.215 0.001 4 1 no 0.048 0 0
1 25 LYS QB 115 no 90.0 100.0 0.197 0.197 0.000 3 0 no 0.001 0 0
1 27 PRO QB 83 no 100.0 100.0 1.446 1.446 0.000 5 0 no 0.015 0 0
1 27 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 27 PRO QG 137 no 100.0 95.1 0.313 0.329 0.016 2 0 no 0.134 0 0
1 28 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 28 LEU QD 32 no 100.0 100.0 1.640 1.640 0.000 9 2 no 0.010 0 0
1 29 CYS QB 25 no 100.0 4.4 0.000 0.000 0.000 10 4 no 0.004 0 0
1 30 ASN QB 72 no 55.0 100.0 0.111 0.111 0.000 6 2 no 0.025 0 0
1 30 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 SER QB 124 no 100.0 100.0 0.246 0.246 0.000 3 2 no 0.001 0 0
1 33 MET QB 39 no 100.0 0.3 0.000 0.002 0.002 8 2 no 0.058 0 0
1 33 MET QG 31 no 0.0 0.0 0.000 0.000 0.000 9 2 no 0.018 0 0
1 34 VAL QG 1 no 100.0 100.0 8.710 8.710 0.000 26 7 no 0.012 0 0
1 35 TRP QB 50 no 70.0 98.4 0.338 0.344 0.006 7 0 no 0.086 0 0
1 36 SER QB 21 no 70.0 99.0 0.163 0.165 0.002 11 2 no 0.099 0 0
1 37 ILE QG 82 no 30.0 99.8 0.036 0.036 0.000 5 0 no 0.036 0 0
1 38 ASN QB 70 no 40.0 99.6 0.056 0.056 0.000 6 1 no 0.057 0 0
1 38 ASN QD 119 no 95.0 100.0 0.081 0.081 0.000 3 1 no 0.023 0 0
1 39 LEU QB 59 no 90.0 100.0 0.020 0.020 0.000 7 4 no 0.000 0 0
1 39 LEU QD 8 no 100.0 99.9 1.553 1.555 0.002 17 5 no 0.057 0 0
1 42 GLY QA 113 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.031 0 0
1 43 MET QB 36 no 65.0 100.0 0.329 0.329 0.000 8 0 no 0.019 0 0
1 43 MET QG 136 no 75.0 100.0 0.180 0.180 0.000 2 0 no 0.021 0 0
1 44 TYR QB 112 no 95.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 45 CYS QB 135 no 100.0 100.0 0.993 0.994 0.000 2 0 no 0.008 0 0
1 48 LEU QB 30 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.025 0 0
1 48 LEU QD 6 no 100.0 100.0 5.096 5.096 0.000 18 5 no 0.004 0 0
1 49 GLU QB 140 no 100.0 100.0 0.009 0.009 0.000 2 1 no 0.000 0 0
1 49 GLU QG 56 no 100.0 99.9 0.000 0.000 0.000 7 3 no 0.019 0 0
1 50 SER QB 97 no 85.0 100.0 0.376 0.376 0.000 4 0 no 0.017 0 0
1 51 LEU QB 23 no 100.0 0.7 0.000 0.000 0.000 11 6 no 0.038 0 0
1 51 LEU QD 11 no 100.0 100.0 0.958 0.958 0.000 15 5 no 0.002 0 0
1 52 ILE QG 19 no 30.0 100.0 0.111 0.111 0.000 11 0 no 0.010 0 0
1 53 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 53 ASN QD 33 no 65.0 100.0 0.502 0.502 0.000 9 4 no 0.010 0 0
1 54 VAL QG 5 no 100.0 100.0 11.354 11.354 0.000 19 7 no 0.014 0 0
1 57 CYS QB 38 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.044 0 0
1 58 SER QB 153 no 100.0 100.0 2.115 2.115 0.000 1 0 no 0.025 0 0
1 60 ILE QG 18 no 100.0 100.0 1.194 1.195 0.000 11 0 no 0.013 0 0
1 61 GLU QB 111 no 100.0 100.0 0.648 0.648 0.000 3 0 no 0.024 0 0
1 61 GLU QG 62 no 60.0 100.0 0.044 0.044 0.000 6 0 no 0.005 0 0
1 62 LYS QB 81 no 100.0 100.0 0.600 0.600 0.000 5 0 no 0.002 0 0
1 62 LYS QG 152 no 40.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 64 GLN QB 80 no 50.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 64 GLN QE 17 no 5.0 99.1 0.003 0.003 0.000 12 6 no 0.016 0 0
1 64 GLN QG 44 no 100.0 100.0 0.428 0.428 0.000 8 4 no 0.016 0 0
1 65 ARG QB 105 no 85.0 99.8 0.096 0.096 0.000 4 2 no 0.044 0 0
1 65 ARG QD 127 no 25.0 100.0 0.011 0.011 0.000 3 3 no 0.005 0 0
1 65 ARG QG 69 no 55.0 100.0 0.048 0.048 0.000 6 1 no 0.022 0 0
1 66 MET QB 103 no 60.0 100.0 0.585 0.586 0.000 4 1 no 0.035 0 0
1 66 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.023 0 0
1 67 LEU QB 15 no 100.0 100.0 1.431 1.431 0.000 12 3 no 0.025 0 0
1 67 LEU QD 4 no 100.0 100.0 7.187 7.187 0.000 19 3 no 0.010 0 0
1 68 SER QB 87 no 55.0 100.0 0.368 0.368 0.000 5 1 no 0.001 0 0
1 69 GLY QA 61 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.047 0 0
1 70 PHE QB 110 no 100.0 100.0 2.047 2.047 0.000 3 0 no 0.005 0 0
1 71 CYS QB 14 no 55.0 100.0 0.195 0.195 0.000 12 2 no 0.007 0 0
1 72 PRO QB 86 no 100.0 100.0 0.183 0.183 0.000 5 1 no 0.000 0 0
1 72 PRO QD 68 no 100.0 100.0 1.623 1.623 0.000 6 1 no 0.038 0 0
1 72 PRO QG 151 no 45.0 100.0 0.118 0.118 0.000 1 0 no 0.000 0 0
1 73 HIS QB 96 no 75.0 100.0 0.060 0.060 0.000 4 0 no 0.008 0 0
1 74 LYS QB 150 no 35.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 74 LYS QD 134 no 75.0 100.0 0.384 0.384 0.000 2 0 no 0.008 0 0
1 74 LYS QG 79 no 100.0 80.0 0.000 0.000 0.000 5 0 no 0.015 0 0
1 75 VAL QG 9 no 50.0 100.0 0.139 0.139 0.000 16 4 no 0.009 0 0
1 76 SER QB 60 no 90.0 0.0 0.000 0.014 0.014 6 0 no 0.156 0 0
1 78 GLY QA 95 no 70.0 99.0 0.023 0.023 0.000 4 0 no 0.033 0 0
1 79 GLN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 79 GLN QE 76 no 75.0 100.0 0.142 0.142 0.000 6 5 no 0.011 0 0
1 79 GLN QG 58 no 10.0 94.4 0.000 0.000 0.000 7 4 no 0.011 0 0
1 80 PHE QB 78 no 75.0 99.8 0.057 0.057 0.000 5 0 no 0.037 0 0
1 83 LEU QB 85 no 90.0 100.0 0.143 0.143 0.000 5 1 no 0.004 0 0
1 83 LEU QD 102 no 65.0 100.0 1.937 1.937 0.000 4 1 no 0.003 0 0
1 84 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 VAL QG 133 no 50.0 100.0 0.101 0.101 0.000 2 0 no 0.000 0 0
1 87 ASP QB 94 no 100.0 100.0 0.160 0.160 0.000 4 0 no 0.017 0 0
1 89 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 89 LYS QD 132 no 95.0 100.0 0.783 0.783 0.000 2 0 no 0.007 0 0
1 89 LYS QG 49 no 100.0 3.5 0.000 0.000 0.000 7 0 no 0.004 0 0
1 90 ILE QG 3 no 100.0 100.0 0.662 0.662 0.000 19 3 no 0.002 0 0
1 91 GLU QB 28 no 90.0 99.9 0.371 0.371 0.000 9 0 no 0.044 0 0
1 91 GLU QG 108 no 65.0 100.0 0.142 0.142 0.000 3 0 no 0.003 0 0
1 92 VAL QG 2 no 20.0 99.1 0.038 0.038 0.000 20 8 no 0.023 0 0
1 94 GLN QB 12 no 100.0 100.0 0.000 0.000 0.000 12 1 no 0.007 0 0
1 94 GLN QE 43 no 90.0 99.3 0.002 0.002 0.000 8 4 no 0.011 0 0
1 94 GLN QG 118 no 100.0 100.0 1.133 1.133 0.000 3 1 no 0.005 0 0
1 95 PHE QB 10 no 75.0 99.8 0.032 0.032 0.000 15 2 no 0.016 0 0
1 96 VAL QG 22 no 100.0 100.0 3.500 3.500 0.000 11 3 no 0.014 0 0
1 97 LYS QB 74 no 100.0 100.0 0.536 0.536 0.000 6 3 no 0.051 0 0
1 97 LYS QD 158 no 10.0 85.4 0.001 0.001 0.000 1 1 no 0.051 0 0
1 98 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.003 0 0
1 99 LEU QB 37 no 100.0 98.0 1.385 1.413 0.028 8 2 no 0.179 0 0
1 99 LEU QD 13 no 100.0 100.0 3.789 3.789 0.000 12 2 no 0.006 0 0
1 100 LEU QB 41 no 100.0 100.0 0.260 0.260 0.000 8 3 no 0.000 0 0
1 100 LEU QD 26 no 30.0 100.0 0.121 0.121 0.000 10 5 no 0.012 0 0
1 101 LEU QB 67 no 20.0 16.2 0.001 0.005 0.004 6 1 no 0.099 0 0
1 101 LEU QD 54 no 100.0 100.0 5.615 5.616 0.001 7 2 no 0.047 0 0
1 102 HIS QB 53 no 95.0 99.9 0.157 0.157 0.000 7 1 no 0.033 0 0
1 103 LEU QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 103 LEU QD 47 no 95.0 100.0 0.851 0.852 0.000 7 0 no 0.060 0 0
1 104 LYS QB 149 no 100.0 100.0 0.721 0.721 0.000 1 0 no 0.000 0 0
1 104 LYS QD 131 no 100.0 100.0 1.094 1.094 0.000 2 0 no 0.014 0 0
1 104 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 104 LYS QG 66 no 100.0 100.0 0.326 0.326 0.000 6 1 no 0.000 0 0
1 105 LYS QB 40 no 100.0 99.9 0.400 0.400 0.000 8 3 no 0.023 0 0
1 105 LYS QD 123 no 100.0 100.0 0.996 0.996 0.000 3 2 no 0.014 0 0
1 105 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 105 LYS QG 34 no 100.0 99.9 0.916 0.917 0.001 9 5 no 0.041 0 0
1 106 LEU QB 107 no 15.0 99.8 0.015 0.015 0.000 3 0 no 0.024 0 0
1 107 PHE QB 35 no 70.0 99.9 0.153 0.153 0.000 8 0 no 0.017 0 0
1 108 ARG QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 ARG QG 147 no 15.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 109 GLU QB 91 no 95.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 109 GLU QG 90 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.002 0 0
1 110 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 111 ARG QB 27 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.066 0 0
1 111 ARG QD 146 no 45.0 100.0 0.077 0.077 0.000 1 0 no 0.013 0 0
1 111 ARG QG 130 no 60.0 100.0 0.455 0.455 0.000 2 0 no 0.011 0 0
1 112 PHE QB 46 no 100.0 99.7 0.311 0.312 0.001 7 0 no 0.032 0 0
1 113 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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