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 |
|
|
456665 |
2kgs   |
16237 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 41.297
_Stereo_assign_list.Total_e_high_states 224.783
_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 GLY QA 118 no 70.0 100.0 0.085 0.085 0.000 2 0 no 0.560 0 1
1 3 SER QB 117 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.111 0 0
1 5 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 SER QB 76 no 100.0 87.4 0.002 0.002 0.000 4 0 no 0.115 0 0
1 7 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 SER QB 29 no 100.0 61.3 0.189 0.308 0.119 7 0 no 0.543 0 2
1 9 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 ILE QG 115 no 30.0 98.2 0.063 0.064 0.001 2 0 no 0.073 0 0
1 14 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 43 yes 100.0 99.7 1.409 1.413 0.004 6 0 no 0.103 0 0
1 17 ASN QB 7 no 100.0 98.9 0.370 0.374 0.004 11 0 no 0.061 0 0
1 19 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 22 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 18 yes 100.0 99.5 0.194 0.195 0.001 8 0 no 0.048 0 0
1 24 ASP QB 129 no 100.0 99.8 0.319 0.320 0.001 1 0 no 0.064 0 0
1 25 PHE QB 83 no 100.0 100.0 0.488 0.488 0.000 3 0 no 0.000 0 0
1 25 PHE QD 79 no 100.0 100.0 27.183 27.183 0.000 4 2 no 0.000 0 0
1 25 PHE QE 119 no 100.0 100.0 4.002 4.002 0.000 2 2 no 0.000 0 0
1 26 PRO QB 128 no 100.0 100.0 0.523 0.523 0.000 1 0 no 0.005 0 0
1 26 PRO QD 28 no 100.0 99.8 1.599 1.601 0.003 7 0 no 0.069 0 0
1 26 PRO QG 127 no 100.0 100.0 1.373 1.373 0.000 1 0 no 0.000 0 0
1 27 ASP QB 73 no 100.0 99.4 0.420 0.422 0.003 4 0 no 0.068 0 0
1 28 GLU QB 27 no 100.0 96.7 0.518 0.536 0.018 7 0 no 0.157 0 0
1 28 GLU QG 113 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.066 0 0
1 34 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 14 no 40.0 94.5 0.108 0.115 0.006 9 5 no 0.000 0 0
1 35 MET QB 41 no 60.0 77.1 0.011 0.015 0.003 6 0 no 0.065 0 0
1 35 MET QG 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.089 0 0
1 38 LEU QB 112 no 90.0 92.4 0.061 0.066 0.005 2 0 no 0.076 0 0
1 38 LEU QD 78 no 90.0 100.0 0.403 0.403 0.000 4 2 no 0.000 0 0
1 39 ASN QB 5 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.035 0 0
1 40 GLY QA 52 no 90.0 23.6 0.004 0.016 0.012 5 0 no 0.301 0 0
1 41 LEU QB 111 no 90.0 91.4 0.005 0.005 0.000 2 0 no 0.103 0 0
1 42 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 51 no 100.0 100.0 0.132 0.132 0.000 5 0 no 0.000 0 0
1 44 PRO QB 109 no 100.0 99.8 0.047 0.047 0.000 2 0 no 0.013 0 0
1 44 PRO QD 17 no 100.0 1.5 0.074 4.988 4.914 8 0 yes 1.719 20 20
1 45 GLY QA 70 yes 100.0 98.9 0.351 0.355 0.004 4 0 no 0.069 0 0
1 46 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 47 ASN QB 40 no 100.0 99.8 1.096 1.098 0.003 6 0 no 0.055 0 0
1 48 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ILE QG 68 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.092 0 0
1 50 ASP QB 26 no 90.0 99.5 0.485 0.487 0.003 7 0 no 0.095 0 0
1 51 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 108 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.074 0 0
1 53 HIS QB 66 no 100.0 100.0 0.476 0.476 0.000 4 0 no 0.000 0 0
1 54 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 55 ASP QB 65 no 60.0 94.8 0.072 0.076 0.004 4 0 no 0.096 0 0
1 56 PRO QB 126 no 100.0 100.0 0.270 0.270 0.000 1 0 no 0.012 0 0
1 56 PRO QD 25 no 100.0 100.0 1.335 1.335 0.000 7 0 no 0.036 0 0
1 56 PRO QG 125 no 100.0 100.0 1.894 1.894 0.000 1 0 no 0.003 0 0
1 57 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 VAL QG 24 no 50.0 100.0 0.123 0.123 0.000 7 0 no 0.000 0 0
1 60 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 61 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 55 no 40.0 77.7 1.325 1.705 0.380 5 3 no 0.000 0 0
1 62 ASP QB 39 no 60.0 92.0 0.042 0.045 0.004 6 0 no 0.108 0 0
1 63 PHE QB 1 no 100.0 13.7 2.607 18.961 16.354 15 4 no 0.100 0 0
1 63 PHE QD 13 no 70.0 48.3 4.968 10.284 5.317 9 3 yes 3.154 15 25
1 63 PHE QE 87 yes 80.0 99.9 0.324 0.325 0.000 3 3 no 0.043 0 0
1 64 SER QB 50 no 100.0 99.9 0.487 0.488 0.001 5 0 no 0.035 0 0
1 65 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 67 GLU QB 107 no 80.0 98.2 0.019 0.019 0.000 2 0 no 0.048 0 0
1 68 PRO QB 124 no 100.0 100.0 0.165 0.165 0.000 1 0 no 0.000 0 0
1 68 PRO QD 37 no 100.0 100.0 2.690 2.691 0.000 6 0 no 0.030 0 0
1 68 PRO QG 123 no 100.0 100.0 0.784 0.784 0.000 1 0 no 0.000 0 0
1 69 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 70 PHE QB 16 no 90.0 0.0 0.000 0.065 0.065 8 0 no 0.488 0 0
1 70 PHE QD 54 yes 100.0 100.0 25.467 25.467 0.000 5 3 no 0.000 0 0
1 70 PHE QE 80 yes 100.0 100.0 16.429 16.429 0.000 4 3 no 0.000 0 0
1 73 SER QB 12 no 100.0 50.0 0.333 0.665 0.332 9 2 no 0.873 0 6
1 74 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 75 PRO QD 49 no 100.0 100.0 0.897 0.897 0.000 5 0 no 0.009 0 0
1 77 PRO QB 122 no 100.0 99.9 0.513 0.513 0.000 1 0 no 0.031 0 0
1 77 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 77 PRO QG 121 no 100.0 100.0 1.978 1.978 0.000 1 0 no 0.021 0 0
1 78 ASP QB 48 no 100.0 99.8 0.559 0.560 0.001 5 0 no 0.052 0 0
1 79 PHE QB 35 no 70.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 79 PHE QD 53 no 100.0 80.2 47.371 59.090 11.720 5 3 no 0.000 0 0
1 79 PHE QE 56 no 100.0 96.2 8.024 8.338 0.314 5 4 no 0.873 0 6
1 80 GLY QA 4 no 100.0 100.0 0.090 0.090 0.000 12 0 no 0.373 0 0
1 81 LEU QB 62 no 90.0 96.2 0.311 0.324 0.012 4 0 no 0.251 0 0
1 81 LEU QD 86 no 80.0 93.7 7.937 8.466 0.530 3 3 no 0.043 0 0
1 82 LYS QB 61 no 100.0 100.0 0.125 0.125 0.000 4 0 no 0.000 0 0
1 83 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 85 ARG QB 46 no 90.0 98.4 0.044 0.045 0.001 5 0 no 0.061 0 0
1 85 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 86 ASP QB 23 no 100.0 99.9 2.904 2.905 0.001 7 0 no 0.087 0 0
1 88 VAL QG 8 no 60.0 100.0 0.371 0.371 0.000 10 1 no 0.000 0 0
1 90 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 85 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 92 GLY QA 6 no 20.0 2.8 0.010 0.341 0.331 12 2 yes 0.926 0 5
1 95 PRO QD 22 no 100.0 87.9 3.587 4.080 0.494 7 0 yes 0.758 0 10
1 95 PRO QG 104 no 100.0 98.1 3.705 3.776 0.071 2 0 no 0.370 0 0
1 96 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QB 59 no 60.0 99.0 0.221 0.223 0.002 4 0 no 0.076 0 0
1 99 HIS QB 3 no 100.0 78.4 0.721 0.919 0.198 13 0 no 0.525 0 3
1 100 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 15 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.117 0 0
1 103 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 104 LYS QB 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 105 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QD 99 no 20.0 94.1 0.005 0.005 0.000 2 0 no 0.051 0 0
1 111 TRP QB 33 no 100.0 99.0 0.224 0.227 0.002 6 0 no 0.070 0 0
1 112 PRO QB 81 no 100.0 100.0 0.215 0.216 0.000 3 0 no 0.017 0 0
1 112 PRO QD 32 no 100.0 99.7 0.366 0.367 0.001 6 0 no 0.043 0 0
1 112 PRO QG 120 no 100.0 100.0 1.057 1.057 0.000 1 0 no 0.000 0 0
1 113 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 114 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 116 ILE QG 96 no 40.0 97.7 0.011 0.011 0.000 2 0 no 0.047 0 0
1 117 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 ASN QB 30 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.157 0 0
1 119 ASN QB 9 no 100.0 99.8 0.916 0.918 0.002 9 0 no 0.065 0 0
1 120 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 121 GLU QB 57 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.125 0 0
1 121 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 125 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 125 GLN QG 92 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 127 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 128 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QB 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 131 PRO QD 88 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.062 0 0
stop_
save_
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