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 |
|
|
440053 |
2k7r   |
15926 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.320
_Stereo_assign_list.Total_e_high_states 161.069
_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 3 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.130 0 0
1 8 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QD 70 no 90.0 95.9 0.115 0.120 0.005 5 0 no 0.247 0 0
1 18 GLN QE 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0
1 19 LYS QB 37 no 100.0 99.8 3.297 3.303 0.006 10 0 no 0.136 0 0
1 19 LYS QG 44 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.169 0 0
1 21 LEU QB 63 no 100.0 100.0 0.297 0.297 0.000 6 0 no 0.019 0 0
1 22 GLU QG 89 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.138 0 0
1 23 GLN QB 48 no 100.0 99.4 2.362 2.376 0.014 7 0 no 0.198 0 0
1 23 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QB 34 no 100.0 99.8 1.403 1.406 0.003 11 3 no 0.104 0 0
1 24 MET QG 33 no 100.0 99.5 3.313 3.331 0.018 11 3 no 0.572 0 1
1 25 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 25 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.070 0 0
1 26 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 26 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 25 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.128 0 0
1 27 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 27 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 28 VAL QG 1 no 100.0 100.0 38.341 38.357 0.016 49 12 no 0.143 0 0
1 29 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 30 LYS QB 61 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
1 31 ASP QB 21 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.189 0 0
1 32 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.131 0 0
1 34 VAL QG 2 no 100.0 100.0 25.977 25.985 0.008 44 13 no 0.136 0 0
1 35 GLN QE 11 no 100.0 99.6 2.771 2.783 0.012 17 3 no 0.136 0 0
1 35 GLN QG 59 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.192 0 0
1 37 PHE QB 20 no 100.0 100.0 0.223 0.223 0.000 14 2 no 0.000 0 0
1 38 LEU QB 32 no 100.0 100.0 2.155 2.155 0.000 11 3 no 0.007 0 0
1 38 LEU QD 15 no 100.0 99.9 8.418 8.423 0.005 16 4 no 0.104 0 0
1 39 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 39 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 27 no 100.0 98.0 0.433 0.442 0.009 12 4 no 0.135 0 0
1 40 GLU QG 58 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.142 0 0
1 41 ASN QB 5 no 100.0 99.9 3.686 3.688 0.002 20 4 no 0.110 0 0
1 41 ASN QD 6 no 100.0 99.8 0.813 0.814 0.001 19 6 no 0.088 0 0
1 42 GLU QG 36 no 100.0 100.0 4.321 4.322 0.001 10 0 no 0.073 0 0
1 43 GLU QB 49 no 100.0 99.9 0.965 0.965 0.001 7 1 no 0.065 0 0
1 44 VAL QG 23 no 100.0 100.0 8.353 8.355 0.003 12 1 no 0.094 0 0
1 45 ILE QG 19 no 100.0 100.0 1.100 1.100 0.000 14 2 no 0.012 0 0
1 46 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 47 GLN QB 69 no 100.0 99.0 1.481 1.496 0.015 5 0 no 0.225 0 0
1 47 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 47 no 100.0 99.7 1.082 1.086 0.004 7 0 no 0.123 0 0
1 48 LYS QG 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 49 MET QB 12 no 100.0 99.7 0.877 0.879 0.002 16 1 no 0.093 0 0
1 49 MET QG 8 no 100.0 98.1 0.600 0.612 0.012 18 2 no 0.202 0 0
1 50 ILE QG 35 no 100.0 99.9 2.490 2.491 0.002 10 0 no 0.072 0 0
1 51 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LEU QB 24 no 100.0 99.9 2.617 2.620 0.004 12 2 no 0.134 0 0
1 54 LEU QD 9 no 100.0 0.0 0.000 0.009 0.009 18 6 no 0.311 0 0
1 55 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 91 no 100.0 100.0 0.532 0.532 0.000 3 0 no 0.000 0 0
1 56 LYS QG 18 no 100.0 99.8 1.640 1.643 0.003 14 0 no 0.126 0 0
1 57 LEU QB 7 no 100.0 100.0 4.513 4.513 0.000 19 8 no 0.072 0 0
1 57 LEU QD 28 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.066 0 0
1 58 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 59 GLU QB 56 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.413 0 0
1 60 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ILE QG 16 no 100.0 100.0 1.806 1.806 0.000 15 1 no 0.038 0 0
1 62 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 63 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QE 30 no 100.0 100.0 2.028 2.028 0.001 11 0 no 0.088 0 0
1 63 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 80 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.280 0 0
1 65 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.074 0 0
1 67 CYS QB 22 no 100.0 95.9 0.560 0.584 0.024 12 0 no 0.243 0 0
1 68 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 TYR QB 78 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.211 0 0
1 70 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 71 SER QB 39 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.103 0 0
1 72 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 73 ASP QB 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 74 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 74 GLU QG 53 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.264 0 0
1 75 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 78 ASN QB 106 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 78 ASN QD 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 79 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QD 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 80 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 43 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.116 0 0
1 81 GLU QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 82 GLY QA 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.130 0 0
1 84 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 86 LYS QB 38 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.119 0 0
1 86 LYS QD 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 86 LYS QE 46 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.077 0 0
1 86 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.100 0 0
1 87 LEU QB 14 no 100.0 100.0 0.450 0.450 0.000 16 4 no 0.000 0 0
1 87 LEU QD 4 no 0.0 0.0 0.000 0.001 0.001 34 14 no 0.076 0 0
1 88 VAL QG 3 no 100.0 99.9 22.503 22.520 0.017 38 7 no 0.200 0 0
1 90 ASN QB 31 no 100.0 99.9 2.385 2.387 0.002 11 3 no 0.093 0 0
1 90 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.055 0 0
1 91 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 92 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 92 ARG QD 97 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.245 0 0
1 93 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 94 ILE QG 26 no 100.0 100.0 1.304 1.304 0.000 12 3 no 0.000 0 0
1 95 ASP QB 17 no 100.0 98.4 0.946 0.961 0.015 15 6 no 0.200 0 0
1 96 ILE QG 10 no 100.0 100.0 0.765 0.765 0.000 17 0 no 0.009 0 0
1 97 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 TYR QB 51 no 100.0 99.9 2.316 2.319 0.002 6 0 no 0.111 0 0
1 99 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 CYS QB 29 no 55.0 97.5 0.059 0.061 0.002 11 0 no 0.098 0 0
1 102 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 PRO QG 68 no 100.0 99.9 1.454 1.456 0.002 5 0 no 0.080 0 0
1 103 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 104 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QE 93 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 104 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 105 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
stop_
save_
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