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 |
|
|
447611 |
2kq9   |
16594 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kq9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.471
_Stereo_assign_list.Total_e_high_states 68.140
_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 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.091 0 0
1 8 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 31 no 100.0 0.0 0.000 0.116 0.116 20 4 no 0.474 0 0
1 10 GLU QB 91 no 60.0 99.2 0.328 0.330 0.003 7 0 no 0.097 0 0
1 12 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLU QB 51 no 15.0 95.8 0.029 0.030 0.001 15 0 no 0.117 0 0
1 13 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 14 LYS QD 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 14 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.059 0 0
1 15 ILE QG 61 no 90.0 100.0 0.334 0.334 0.000 13 4 no 0.050 0 0
1 16 LEU QB 12 no 100.0 89.2 0.014 0.016 0.002 25 8 no 0.080 0 0
1 16 LEU QD 7 no 100.0 0.0 0.000 0.002 0.002 28 8 no 0.118 0 0
1 17 ARG QB 50 no 100.0 100.0 0.055 0.055 0.000 16 8 no 0.000 0 0
1 17 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.095 0 0
1 17 ARG QG 75 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.093 0 0
1 18 ASP QB 70 no 100.0 100.0 0.086 0.086 0.000 10 0 no 0.005 0 0
1 19 ARG QB 39 no 100.0 99.9 1.538 1.540 0.002 18 5 no 0.147 0 0
1 19 ARG QD 27 no 100.0 93.6 0.414 0.442 0.028 21 5 no 0.328 0 0
1 19 ARG QG 72 no 100.0 100.0 1.426 1.426 0.000 10 2 no 0.013 0 0
1 20 GLN QB 16 no 100.0 99.2 2.182 2.200 0.018 24 6 no 0.252 0 0
1 20 GLN QE 18 no 100.0 99.2 1.414 1.426 0.012 23 6 no 0.261 0 0
1 20 GLN QG 35 no 100.0 99.8 1.309 1.312 0.002 19 0 no 0.118 0 0
1 21 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLU QB 65 no 100.0 99.9 2.310 2.311 0.001 12 3 no 0.160 0 0
1 23 LEU QB 19 no 100.0 99.6 0.016 0.016 0.000 23 10 no 0.034 0 0
1 23 LEU QD 46 no 100.0 97.7 0.165 0.169 0.004 17 6 no 0.156 0 0
1 24 TYR QB 26 no 100.0 99.5 2.005 2.016 0.010 21 5 no 0.208 0 0
1 25 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 ARG QG 54 no 100.0 100.0 0.347 0.347 0.000 15 5 no 0.000 0 0
1 26 ARG QG 57 no 100.0 99.3 0.899 0.905 0.006 14 2 no 0.140 0 0
1 27 LEU QB 33 no 100.0 98.4 0.693 0.704 0.011 20 8 no 0.232 0 0
1 27 LEU QD 1 no 100.0 99.7 4.412 4.427 0.015 48 19 no 0.173 0 0
1 28 HIS QB 15 no 100.0 99.7 3.474 3.484 0.009 24 6 no 0.198 0 0
1 29 LYS QB 59 no 100.0 99.8 1.475 1.478 0.003 13 0 no 0.144 0 0
1 29 LYS QG 62 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.119 0 0
1 30 ILE QG 47 no 100.0 99.7 3.944 3.957 0.013 16 2 no 0.198 0 0
1 31 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 86 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.122 0 0
1 34 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.080 0 0
1 38 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 39 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0
1 39 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.065 0 0
1 41 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 47 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
1 50 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 97 no 100.0 100.0 0.114 0.114 0.000 6 0 no 0.000 0 0
1 55 LEU QB 78 no 70.0 97.8 0.045 0.046 0.001 9 4 no 0.141 0 0
1 55 LEU QD 40 no 100.0 0.0 0.000 0.002 0.002 18 12 no 0.160 0 0
1 57 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 57 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.057 0 0
1 58 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 56 no 20.0 87.6 0.013 0.015 0.002 15 7 no 0.129 0 0
1 60 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 GLY QA 11 no 100.0 99.9 0.677 0.677 0.000 26 11 no 0.052 0 0
1 63 GLN QB 45 no 100.0 96.6 0.486 0.503 0.017 17 6 no 0.245 0 0
1 63 GLN QE 34 no 100.0 99.9 1.342 1.343 0.001 20 9 no 0.082 0 0
1 63 GLN QG 6 no 45.0 95.0 0.127 0.134 0.007 29 12 no 0.147 0 0
1 64 ASP QB 68 no 100.0 99.9 1.259 1.261 0.002 11 0 no 0.105 0 0
1 65 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 66 LEU QB 38 no 95.0 99.1 1.153 1.164 0.011 19 7 no 0.237 0 0
1 66 LEU QD 22 no 100.0 0.0 0.000 0.003 0.003 22 6 no 0.170 0 0
1 67 ARG QB 53 no 100.0 100.0 0.807 0.807 0.000 15 4 no 0.000 0 0
1 67 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 ILE QG 9 no 100.0 99.9 1.061 1.061 0.001 26 5 no 0.085 0 0
1 70 ASP QB 95 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 73 LEU QB 25 no 100.0 100.0 0.164 0.164 0.000 21 5 no 0.000 0 0
1 73 LEU QD 3 no 85.0 100.0 0.116 0.116 0.000 32 20 no 0.000 0 0
1 75 ARG QB 23 no 100.0 99.4 0.875 0.880 0.005 21 1 no 0.177 0 0
1 75 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 75 ARG QG 118 no 75.0 88.8 0.015 0.017 0.002 3 0 no 0.111 0 0
1 76 ILE QG 2 no 100.0 99.4 0.948 0.954 0.006 35 8 no 0.147 0 0
1 78 SER QB 60 no 35.0 97.5 0.044 0.045 0.001 13 1 no 0.117 0 0
1 79 GLY QA 77 no 90.0 100.0 0.108 0.108 0.000 9 0 no 0.000 0 0
1 81 PHE QB 52 no 100.0 99.7 0.247 0.248 0.001 15 4 no 0.084 0 0
1 82 GLY QA 44 no 100.0 99.7 0.198 0.199 0.001 17 6 no 0.052 0 0
1 84 CYS QB 8 no 100.0 99.9 2.569 2.571 0.002 27 4 no 0.109 0 0
1 85 VAL QG 42 no 90.0 100.0 0.932 0.932 0.000 17 2 no 0.000 0 0
1 86 LYS QB 21 no 100.0 100.0 0.651 0.651 0.000 22 6 no 0.023 0 0
1 86 LYS QD 55 no 25.0 88.8 0.065 0.073 0.008 15 6 no 0.203 0 0
1 87 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLY QA 84 no 100.0 100.0 1.692 1.692 0.000 8 1 no 0.054 0 0
1 89 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.074 0 0
1 89 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 92 SER QB 30 no 95.0 99.3 0.851 0.857 0.006 20 4 no 0.282 0 0
1 93 GLU QG 49 no 100.0 0.0 0.000 0.006 0.006 16 4 no 0.144 0 0
1 94 ASP QB 67 no 100.0 0.0 0.000 0.004 0.004 11 0 no 0.222 0 0
1 95 ARG QB 14 no 100.0 99.7 0.507 0.509 0.001 24 3 no 0.126 0 0
1 95 ARG QG 13 no 100.0 99.5 3.910 3.930 0.021 24 1 no 0.236 0 0
1 96 LEU QB 10 no 100.0 99.9 2.331 2.334 0.003 26 8 no 0.194 0 0
1 96 LEU QD 4 no 5.0 0.0 0.000 0.019 0.019 30 8 no 0.173 0 0
1 97 LYS QB 43 no 100.0 99.8 3.313 3.319 0.006 17 3 no 0.144 0 0
1 97 LYS QG 29 no 100.0 99.4 2.129 2.142 0.013 20 0 no 0.170 0 0
1 99 VAL QG 20 no 100.0 0.0 0.000 0.003 0.003 22 4 no 0.100 0 0
1 100 PRO QB 24 no 100.0 100.0 0.286 0.286 0.000 21 5 no 0.026 0 0
1 100 PRO QD 17 no 100.0 99.9 1.653 1.655 0.002 23 4 no 0.139 0 0
1 100 PRO QG 41 no 100.0 99.9 2.218 2.220 0.002 17 0 no 0.076 0 0
1 101 TYR QB 37 no 75.0 100.0 0.065 0.065 0.000 19 4 no 0.000 0 0
1 103 PRO QB 71 no 100.0 99.3 1.199 1.207 0.008 10 2 no 0.133 0 0
1 103 PRO QD 28 no 100.0 99.9 1.227 1.228 0.001 20 0 no 0.132 0 0
1 103 PRO QG 76 no 60.0 100.0 0.235 0.235 0.000 9 0 no 0.038 0 0
1 104 PHE QB 48 no 95.0 94.6 0.120 0.127 0.007 16 3 no 0.228 0 0
1 105 CYS QB 36 no 100.0 99.1 1.455 1.468 0.013 19 4 no 0.400 0 0
1 106 GLN QB 64 no 100.0 99.6 1.039 1.043 0.004 12 3 no 0.226 0 0
1 106 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 GLN QG 69 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.073 0 0
1 107 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 CYS QB 5 no 100.0 98.9 0.556 0.562 0.006 29 9 no 0.199 0 0
1 112 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 112 LEU QD 32 no 100.0 0.0 0.000 0.002 0.002 20 6 no 0.199 0 0
stop_
save_
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