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 |
|
|
624470 |
5obn   |
34155 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5obn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.473
_Stereo_assign_list.Total_e_high_states 214.803
_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 5 PRO QG 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 7 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 8 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 9 ILE QG 19 no 100.0 100.0 4.790 4.791 0.001 18 3 no 0.049 0 0
1 10 SER QB 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 12 ARG QB 61 no 100.0 99.9 3.377 3.379 0.002 8 0 no 0.094 0 0
1 12 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 12 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 52 no 100.0 100.0 2.762 2.762 0.000 10 2 no 0.025 0 0
1 14 LEU QB 9 no 100.0 99.9 5.916 5.920 0.004 22 5 no 0.090 0 0
1 14 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.041 0 0
1 15 GLU QB 67 no 100.0 99.8 1.732 1.736 0.004 7 1 no 0.096 0 0
1 15 GLU QG 32 no 100.0 99.4 0.808 0.813 0.005 15 2 no 0.127 0 0
1 16 LYS QB 78 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.129 0 0
1 17 GLY QA 51 no 100.0 99.9 2.367 2.368 0.001 10 2 no 0.129 0 0
1 18 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ILE QG 36 no 100.0 99.9 3.689 3.693 0.004 14 4 no 0.076 0 0
1 20 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 21 ARG QB 76 no 100.0 99.9 1.037 1.038 0.001 6 1 no 0.069 0 0
1 21 ARG QD 72 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 22 GLU QG 71 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 23 GLU QB 30 no 100.0 99.9 1.953 1.956 0.002 16 2 no 0.087 0 0
1 23 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 MET QB 21 no 100.0 99.9 6.919 6.929 0.010 18 6 no 0.112 0 0
1 24 MET QG 43 no 100.0 100.0 1.084 1.084 0.000 12 3 no 0.042 0 0
1 25 GLU QG 47 no 100.0 99.7 1.470 1.475 0.005 11 4 no 0.144 0 0
1 27 LEU QB 6 no 100.0 99.9 6.591 6.598 0.008 23 7 no 0.171 0 0
1 27 LEU QD 37 no 100.0 0.0 0.000 0.005 0.005 14 6 no 0.117 0 0
1 29 VAL QG 54 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.057 0 0
1 30 PHE QB 35 no 100.0 97.5 1.479 1.517 0.038 14 4 no 0.284 0 0
1 33 TYR QB 110 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
1 34 GLU QB 91 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.151 0 0
1 34 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PRO QB 31 no 100.0 99.9 3.458 3.462 0.005 16 9 no 0.206 0 0
1 35 PRO QD 50 no 100.0 99.9 1.405 1.406 0.002 10 2 no 0.151 0 0
1 35 PRO QG 60 no 100.0 98.8 0.278 0.282 0.003 8 0 no 0.102 0 0
1 36 GLY QA 90 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.077 0 0
1 38 PRO QD 81 no 100.0 99.7 0.789 0.791 0.002 5 0 no 0.105 0 0
1 39 ASN QB 70 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.081 0 0
1 39 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 40 CYS QB 25 no 100.0 100.0 1.725 1.726 0.001 16 0 no 0.057 0 0
1 44 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 LYS QG 49 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.074 0 0
1 46 ASN QD 29 no 100.0 99.8 0.992 0.994 0.002 16 2 no 0.114 0 0
1 47 LEU QB 45 no 100.0 99.9 0.698 0.699 0.001 12 4 no 0.059 0 0
1 47 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 50 HIS QB 59 no 100.0 100.0 3.229 3.230 0.000 8 0 no 0.058 0 0
1 51 VAL QG 3 no 100.0 99.5 19.139 19.228 0.089 24 4 no 0.612 0 2
1 52 GLN QB 65 no 100.0 100.0 1.713 1.714 0.001 8 1 no 0.073 0 0
1 52 GLN QG 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 53 GLU QB 23 no 100.0 99.4 4.531 4.558 0.027 17 0 no 0.190 0 0
1 55 ASP QB 10 no 100.0 99.8 4.365 4.376 0.011 21 5 no 0.295 0 0
1 56 LEU QB 17 no 100.0 100.0 4.041 4.042 0.001 19 3 no 0.063 0 0
1 56 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 58 TYR QB 64 no 100.0 99.9 1.728 1.730 0.001 8 1 no 0.053 0 0
1 59 ILE QG 28 no 100.0 99.4 2.897 2.914 0.018 16 2 no 0.157 0 0
1 60 PHE QB 13 no 100.0 100.0 3.294 3.295 0.000 20 4 no 0.029 0 0
1 61 GLY QA 63 no 100.0 99.7 1.461 1.465 0.004 8 1 no 0.167 0 0
1 62 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 62 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 64 VAL QG 22 no 0.0 0.0 0.000 0.000 0.000 18 10 no 0.007 0 0
1 65 ASP QB 41 no 100.0 99.0 2.175 2.196 0.021 13 5 no 0.270 0 0
1 66 PHE QB 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.072 0 0
1 67 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 55 no 0.0 0.0 0.000 0.001 0.001 10 6 no 0.084 0 0
1 71 GLN QE 80 no 0.0 0.0 0.000 0.002 0.002 6 6 no 0.123 0 0
1 71 GLN QG 18 no 100.0 99.6 2.616 2.627 0.011 19 7 no 0.153 0 0
1 72 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QG 27 no 100.0 97.7 0.678 0.694 0.016 16 1 no 0.155 0 0
1 73 ILE QG 38 no 100.0 98.9 1.048 1.059 0.011 13 0 no 0.171 0 0
1 74 MET QB 56 no 100.0 100.0 1.698 1.699 0.001 9 1 no 0.097 0 0
1 74 MET QG 24 no 100.0 99.9 2.521 2.523 0.002 17 1 no 0.097 0 0
1 75 PHE QB 34 no 100.0 99.7 5.085 5.099 0.014 15 8 no 0.155 0 0
1 76 ASP QB 42 no 100.0 99.9 2.374 2.376 0.002 12 1 no 0.101 0 0
1 78 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 LEU QD 15 no 95.0 0.0 0.000 0.006 0.006 20 8 no 0.096 0 0
1 80 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 81 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 MET QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 86 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 86 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 86 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 87 GLY QA 12 no 100.0 99.8 3.378 3.386 0.008 21 8 no 0.216 0 0
1 88 GLN QE 100 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 90 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ILE QG 39 no 100.0 100.0 2.687 2.687 0.000 13 1 no 0.032 0 0
1 92 GLY QA 26 no 100.0 100.0 5.504 5.506 0.002 16 1 no 0.084 0 0
1 93 LEU QB 7 no 100.0 99.9 4.190 4.193 0.002 23 8 no 0.067 0 0
1 93 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.018 0 0
1 94 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QD 8 no 100.0 99.7 2.507 2.514 0.007 23 10 no 0.108 0 0
1 94 PRO QG 14 no 100.0 99.8 3.320 3.328 0.008 20 8 no 0.123 0 0
1 95 ASN QB 44 no 100.0 95.9 0.840 0.877 0.036 12 4 no 0.373 0 0
1 95 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 96 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QG 69 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.169 0 0
1 103 LEU QB 5 no 100.0 99.9 5.221 5.224 0.003 24 7 no 0.083 0 0
1 103 LEU QD 2 no 15.0 0.0 0.000 0.006 0.006 36 14 no 0.084 0 0
1 107 ASN QB 46 no 100.0 100.0 1.183 1.184 0.001 11 2 no 0.051 0 0
1 108 GLY QA 40 no 100.0 100.0 3.414 3.415 0.001 13 4 no 0.063 0 0
1 109 TYR QB 33 no 100.0 99.9 2.363 2.366 0.002 15 4 no 0.094 0 0
1 110 VAL QG 57 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.125 0 0
1 111 LEU QB 4 no 100.0 97.9 0.653 0.667 0.014 24 6 no 0.193 0 0
1 111 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 112 PHE QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 113 GLY QA 93 no 100.0 100.0 0.231 0.231 0.000 3 0 no 0.007 0 0
1 115 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 MET QB 11 no 100.0 99.9 3.945 3.948 0.003 21 8 no 0.089 0 0
1 117 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 118 VAL QG 1 no 100.0 100.0 52.502 52.504 0.002 40 9 no 0.058 0 0
1 120 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 130 PRO QB 92 no 100.0 99.9 2.478 2.480 0.002 3 0 no 0.093 0 0
1 131 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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