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 |
|
|
388456 |
1n3g   |
5389 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n3g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 29
_Stereo_assign_list.Total_e_low_states 0.032
_Stereo_assign_list.Total_e_high_states 77.119
_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 4 ASN QB 22 no 58.6 100.0 0.129 0.129 0.000 9 0 no 0.010 0 0
1 4 ASN QD 83 no 20.7 100.0 0.043 0.043 0.000 2 0 no 0.003 0 0
1 5 ILE QG 97 no 27.6 93.9 0.027 0.028 0.002 1 0 no 0.217 0 0
1 7 SER QB 2 no 100.0 99.9 1.393 1.395 0.001 15 2 no 0.142 0 0
1 9 GLN QE 9 no 72.4 100.0 0.396 0.396 0.000 12 7 no 0.038 0 0
1 10 MET QB 5 no 62.1 99.6 0.329 0.330 0.001 14 8 no 0.165 0 0
1 10 MET QG 63 no 48.3 99.7 0.102 0.103 0.000 4 1 no 0.049 0 0
1 11 GLU QB 61 no 10.3 97.9 0.007 0.007 0.000 4 0 no 0.059 0 0
1 12 ILE QG 65 no 51.7 98.2 0.012 0.012 0.000 4 2 no 0.042 0 0
1 14 PRO QB 96 no 100.0 100.0 0.086 0.086 0.000 1 0 no 0.000 0 0
1 14 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ILE QG 99 no 6.9 100.0 0.080 0.080 0.000 1 1 no 0.010 0 0
1 17 ARG QB 73 no 96.6 100.0 1.042 1.042 0.000 3 0 no 0.063 0 0
1 18 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QE 72 no 3.4 93.0 0.000 0.000 0.000 3 0 no 0.010 0 0
1 19 HIS QB 39 no 100.0 100.0 0.771 0.771 0.000 7 0 no 0.066 0 0
1 20 VAL QG 15 no 75.9 100.0 0.408 0.408 0.000 10 0 no 0.031 0 0
1 22 ASP QB 45 no 13.8 99.8 0.027 0.027 0.000 6 0 no 0.035 0 0
1 23 ARG QB 94 no 27.6 99.7 0.058 0.059 0.000 1 0 no 0.067 0 0
1 24 LEU QB 44 no 34.5 100.0 0.066 0.066 0.000 6 0 no 0.019 0 0
1 24 LEU QD 18 no 100.0 100.0 1.813 1.813 0.000 10 4 no 0.051 0 0
1 27 LEU QB 81 no 34.5 100.0 0.036 0.036 0.000 2 0 no 0.000 0 0
1 27 LEU QD 17 no 82.8 100.0 1.551 1.551 0.000 10 4 no 0.041 0 0
1 30 TRP QB 16 no 93.1 100.0 1.326 1.326 0.000 10 2 no 0.045 0 0
1 33 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 LEU QD 41 no 96.6 99.5 0.466 0.469 0.003 7 1 no 0.085 0 0
1 35 ILE QG 60 no 34.5 99.8 0.113 0.113 0.000 4 0 no 0.043 0 0
1 36 ASN QB 56 no 6.9 51.5 0.004 0.009 0.004 5 5 no 0.217 0 0
1 36 ASN QD 67 no 100.0 100.0 0.004 0.004 0.000 4 4 no 0.217 0 0
1 37 PRO QB 26 no 100.0 100.0 1.539 1.539 0.000 9 3 no 0.035 0 0
1 37 PRO QD 93 no 3.4 38.1 0.000 0.001 0.000 1 0 no 0.076 0 0
1 37 PRO QG 46 no 100.0 100.0 0.246 0.247 0.000 6 2 no 0.023 0 0
1 38 HIS QB 38 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.008 0 0
1 39 ILE QG 80 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 40 ILE QG 76 no 58.6 100.0 0.401 0.401 0.000 3 2 no 0.022 0 0
1 41 LEU QB 70 no 96.6 100.0 0.141 0.141 0.000 3 0 no 0.034 0 0
1 41 LEU QD 33 no 100.0 100.0 11.128 11.128 0.001 8 3 no 0.042 0 0
1 42 SER QB 4 no 100.0 100.0 2.166 2.166 0.000 14 4 no 0.051 0 0
1 43 LYS QB 27 no 86.2 99.9 0.432 0.433 0.001 9 4 no 0.084 0 0
1 43 LYS QG 31 no 89.7 100.0 0.177 0.177 0.000 8 0 no 0.021 0 0
1 44 GLU QB 64 no 100.0 100.0 0.113 0.113 0.000 4 2 no 0.005 0 0
1 45 PRO QB 55 no 100.0 99.8 1.173 1.176 0.003 5 3 no 0.078 0 0
1 45 PRO QD 53 no 89.7 100.0 0.133 0.133 0.000 5 2 no 0.000 0 0
1 46 GLN QB 42 no 100.0 99.9 2.618 2.621 0.003 7 4 no 0.078 0 0
1 46 GLN QE 48 no 100.0 100.0 2.330 2.330 0.000 6 3 no 0.009 0 0
1 47 GLY QA 12 no 55.2 100.0 0.032 0.032 0.000 11 0 no 0.017 0 0
1 48 PHE QB 37 no 100.0 100.0 1.644 1.645 0.000 7 0 no 0.067 0 0
1 48 PHE QE 47 no 96.6 100.0 4.183 4.185 0.001 6 3 no 0.165 0 0
1 49 VAL QG 24 no 100.0 99.9 1.269 1.270 0.001 9 2 no 0.109 0 0
1 51 ASP QB 1 no 6.9 99.3 0.002 0.002 0.000 15 2 no 0.012 0 0
1 54 ILE QG 30 no 89.7 100.0 0.629 0.629 0.000 8 0 no 0.015 0 0
1 55 ASN QB 62 no 100.0 100.0 1.106 1.106 0.000 4 1 no 0.034 0 0
1 55 ASN QD 85 no 37.9 100.0 0.072 0.072 0.000 2 1 no 0.013 0 0
1 57 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 3 no 27.6 97.9 0.055 0.056 0.001 14 0 no 0.142 0 0
1 57 PRO QG 92 no 48.3 100.0 0.134 0.134 0.000 1 0 no 0.000 0 0
1 58 ASN QB 11 no 24.1 99.8 0.036 0.036 0.000 12 8 no 0.032 0 0
1 58 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 GLY QA 25 no 100.0 99.9 1.698 1.698 0.001 9 3 no 0.151 0 0
1 60 VAL QG 13 no 100.0 100.0 2.116 2.116 0.000 11 1 no 0.029 0 0
1 61 LEU QB 6 no 3.4 95.1 0.012 0.013 0.001 13 8 no 0.132 0 0
1 61 LEU QD 8 no 79.3 100.0 0.379 0.379 0.000 12 5 no 0.010 0 0
1 62 VAL QG 74 no 58.6 100.0 0.802 0.802 0.000 3 1 no 0.037 0 0
1 64 SER QB 69 no 100.0 100.0 0.579 0.579 0.000 3 0 no 0.026 0 0
1 65 GLY QA 35 no 55.2 100.0 0.419 0.419 0.000 8 4 no 0.006 0 0
1 67 HIS QB 21 no 17.2 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 68 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASP QB 20 no 86.2 99.9 0.144 0.144 0.000 9 0 no 0.033 0 0
1 70 MET QB 7 no 89.7 99.7 0.171 0.171 0.000 12 0 no 0.043 0 0
1 70 MET QG 29 no 62.1 99.9 0.144 0.144 0.000 8 0 no 0.026 0 0
1 71 TYR QB 36 no 100.0 100.0 1.752 1.753 0.001 7 0 no 0.098 0 0
1 71 TYR QE 84 yes 100.0 100.0 15.644 15.644 0.000 2 1 no 0.010 0 0
1 74 ILE QG 51 no 100.0 100.0 0.282 0.282 0.000 5 0 no 0.031 0 0
1 75 ASN QB 50 no 100.0 100.0 0.394 0.394 0.000 5 0 no 0.000 0 0
1 75 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 76 GLU QB 98 no 10.3 100.0 0.017 0.017 0.000 1 1 no 0.000 0 0
1 76 GLU QG 86 no 34.5 100.0 0.280 0.280 0.000 2 2 no 0.018 0 0
1 77 LEU QB 23 no 62.1 100.0 0.103 0.103 0.000 9 2 no 0.008 0 0
1 77 LEU QD 40 no 48.3 99.9 0.137 0.138 0.000 7 1 no 0.036 0 0
1 78 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 ASN QB 34 no 31.0 100.0 0.026 0.026 0.000 8 4 no 0.012 0 0
1 79 ASN QD 19 no 34.5 100.0 0.280 0.280 0.000 10 6 no 0.020 0 0
1 80 LYS QB 49 no 3.4 98.7 0.001 0.001 0.000 5 0 no 0.022 0 0
1 81 LEU QB 43 no 3.4 99.3 0.001 0.001 0.000 6 0 no 0.012 0 0
1 81 LEU QD 28 no 100.0 99.9 2.136 2.137 0.001 9 5 no 0.132 0 0
1 82 GLU QB 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 83 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLN QB 89 no 6.9 99.8 0.006 0.006 0.000 1 0 no 0.011 0 0
1 84 GLN QE 32 no 69.0 99.8 0.284 0.284 0.000 8 3 no 0.102 0 0
1 85 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 LEU QD 10 no 100.0 100.0 2.494 2.494 0.000 12 8 no 0.017 0 0
1 86 ASN QD 14 no 100.0 90.1 0.002 0.002 0.000 10 0 no 0.131 0 0
1 87 LYS QB 88 no 20.7 100.0 0.079 0.079 0.000 1 0 no 0.008 0 0
1 87 LYS QD 78 no 100.0 100.0 2.537 2.538 0.001 2 0 no 0.114 0 0
1 88 LEU QB 75 no 72.4 100.0 0.583 0.583 0.000 3 2 no 0.032 0 0
1 88 LEU QD 54 no 65.5 100.0 1.074 1.074 0.000 5 3 no 0.023 0 0
1 89 GLN QB 87 no 62.1 99.9 0.297 0.297 0.000 1 0 no 0.055 0 0
1 89 GLN QE 52 no 31.0 100.0 0.113 0.113 0.000 5 2 no 0.015 0 0
1 90 HIS QB 77 no 37.9 100.0 0.050 0.050 0.000 2 0 no 0.020 0 0
stop_
save_
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