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 |
|
|
517386 |
2lfh   |
17753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 0.468
_Stereo_assign_list.Total_e_high_states 222.516
_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 20 GLU QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0
1 21 GLU QB 88 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.148 0 0
1 22 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 22 PRO QD 54 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.148 0 0
1 23 LEU QD 92 no 100.0 100.0 0.721 0.721 0.000 3 0 no 0.000 0 0
1 25 LEU QD 50 no 15.0 100.0 0.028 0.028 0.000 6 0 no 0.002 0 0
1 26 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 49 no 100.0 99.8 3.138 3.146 0.007 6 0 no 0.240 0 0
1 29 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.020 0 0
1 29 MET QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 34 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QD 114 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.349 0 0
1 36 LEU QB 22 no 100.0 76.0 0.019 0.024 0.006 13 5 no 0.251 0 0
1 36 LEU QD 12 no 100.0 100.0 10.584 10.584 0.000 20 4 no 0.001 0 0
1 37 ARG QB 48 no 75.0 98.7 0.606 0.614 0.008 6 0 no 0.156 0 0
1 37 ARG QD 81 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.204 0 0
1 37 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 42 no 100.0 99.9 1.128 1.130 0.001 7 1 no 0.085 0 0
1 38 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 28 no 100.0 100.0 0.217 0.217 0.000 11 4 no 0.013 0 0
1 39 LEU QD 18 no 100.0 99.9 6.130 6.134 0.004 15 6 no 0.156 0 0
1 40 VAL QG 8 no 100.0 99.7 20.348 20.416 0.068 23 6 no 0.312 0 0
1 41 PRO QD 40 no 100.0 100.0 0.281 0.281 0.000 8 3 no 0.000 0 0
1 41 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 16 no 100.0 100.0 11.983 11.987 0.004 19 6 no 0.141 0 0
1 44 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 49 LEU QD 6 no 100.0 99.9 2.502 2.503 0.002 23 5 no 0.127 0 0
1 50 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QE 109 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.203 0 0
1 51 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 2 no 100.0 99.8 13.549 13.574 0.025 31 10 no 0.215 0 0
1 53 GLU QB 26 no 40.0 98.5 0.028 0.028 0.000 11 3 no 0.082 0 0
1 53 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 54 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 55 LEU QD 4 no 100.0 100.0 17.548 17.549 0.001 31 11 no 0.068 0 0
1 56 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 56 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 57 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 57 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 VAL QG 11 no 100.0 100.0 11.015 11.016 0.001 20 4 no 0.102 0 0
1 59 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 39 no 90.0 100.0 0.141 0.141 0.000 8 3 no 0.000 0 0
1 63 LEU QD 20 no 100.0 100.0 5.096 5.097 0.001 13 3 no 0.055 0 0
1 64 ASP QB 73 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.109 0 0
1 65 LEU QB 34 no 100.0 100.0 0.027 0.027 0.000 9 4 no 0.000 0 0
1 65 LEU QD 14 no 100.0 99.6 3.162 3.174 0.011 19 4 no 0.161 0 0
1 66 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.057 0 0
1 66 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 VAL QG 58 no 80.0 100.0 0.473 0.473 0.000 5 0 no 0.033 0 0
1 68 VAL QG 91 no 75.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
2 20 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
2 21 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.067 0 0
2 22 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.067 0 0
2 23 LEU QD 90 no 100.0 100.0 0.689 0.689 0.000 3 0 no 0.000 0 0
2 25 LEU QD 46 no 30.0 53.0 0.009 0.017 0.008 6 0 no 0.272 0 0
2 26 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 26 LEU QD 45 no 100.0 99.8 3.149 3.156 0.007 6 0 no 0.151 0 0
2 29 MET QB 23 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.100 0 0
2 29 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
2 32 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
2 34 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 ARG QD 101 no 0.0 0.0 0.000 0.042 0.042 2 0 no 0.318 0 0
2 36 LEU QB 21 no 90.0 81.8 0.019 0.023 0.004 13 5 no 0.203 0 0
2 36 LEU QD 10 no 100.0 100.0 10.501 10.501 0.000 20 4 no 0.000 0 0
2 37 ARG QB 44 no 75.0 98.9 0.397 0.402 0.004 6 0 no 0.149 0 0
2 37 ARG QD 68 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.217 0 0
2 37 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 GLU QB 41 no 100.0 99.8 1.049 1.051 0.002 7 1 no 0.133 0 0
2 38 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 39 LEU QB 27 no 100.0 100.0 0.287 0.287 0.000 11 4 no 0.028 0 0
2 39 LEU QD 17 no 100.0 100.0 5.880 5.881 0.001 15 6 no 0.092 0 0
2 40 VAL QG 7 no 100.0 99.7 22.046 22.117 0.070 23 6 no 0.339 0 0
2 41 PRO QD 38 no 100.0 100.0 0.575 0.575 0.000 8 3 no 0.015 0 0
2 41 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 VAL QG 15 no 100.0 99.9 14.060 14.074 0.014 19 6 no 0.338 0 0
2 44 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.069 0 0
2 49 LEU QD 5 no 100.0 99.9 2.922 2.927 0.004 23 5 no 0.204 0 0
2 50 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 GLN QE 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.155 0 0
2 51 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 VAL QG 1 no 100.0 99.7 13.564 13.598 0.034 31 10 no 0.245 0 0
2 53 GLU QB 25 no 45.0 98.5 0.210 0.213 0.003 11 3 no 0.204 0 0
2 53 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
2 54 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
2 55 LEU QD 3 no 100.0 100.0 16.225 16.225 0.000 31 11 no 0.029 0 0
2 56 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 56 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
2 57 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 57 ARG QD 85 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.094 0 0
2 57 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 58 VAL QG 9 no 100.0 100.0 11.424 11.425 0.002 20 4 no 0.136 0 0
2 59 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 61 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 LEU QB 37 no 95.0 100.0 0.171 0.171 0.000 8 3 no 0.000 0 0
2 63 LEU QD 19 no 100.0 100.0 5.170 5.171 0.001 13 3 no 0.054 0 0
2 64 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
2 65 LEU QB 33 no 100.0 100.0 0.053 0.053 0.000 9 4 no 0.000 0 0
2 65 LEU QD 13 no 100.0 99.6 4.436 4.452 0.016 19 4 no 0.186 0 0
2 66 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 GLN QE 119 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.156 0 0
2 66 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 VAL QG 57 no 85.0 98.3 0.439 0.446 0.007 5 0 no 0.371 0 0
2 68 VAL QG 89 no 55.0 98.3 0.018 0.018 0.000 3 0 no 0.079 0 0
stop_
save_
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