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 |
|
|
609713 |
2n87   |
19904 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n87
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 10
_Stereo_assign_list.Total_e_low_states 0.272
_Stereo_assign_list.Total_e_high_states 188.935
_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 PRO QB 85 no 100.0 100.0 1.472 1.472 0.000 4 0 no 0.000 0 0
1 3 GLU QB 95 no 100.0 99.7 0.664 0.666 0.002 3 0 no 0.111 0 0
1 3 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QB 22 no 100.0 99.7 1.602 1.607 0.004 16 3 no 0.126 0 0
1 4 ARG QD 90 no 100.0 0.0 0.000 0.007 0.007 4 2 no 0.166 0 0
1 4 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 HIS QB 48 no 100.0 100.0 2.217 2.218 0.001 8 0 no 0.059 0 0
1 6 PHE QB 15 no 100.0 99.3 1.697 1.710 0.012 17 2 no 0.122 0 0
1 7 TYR QB 19 no 100.0 99.8 5.165 5.173 0.009 17 3 no 0.114 0 0
1 8 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 10 LEU QB 10 no 100.0 100.0 1.486 1.486 0.000 19 5 no 0.027 0 0
1 10 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 11 VAL QG 30 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.084 0 0
1 12 LYS QD 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 12 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 HIS QB 27 no 100.0 99.4 3.671 3.692 0.021 15 3 no 0.173 0 0
1 14 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 15 ASP QB 43 no 100.0 100.0 1.391 1.391 0.000 9 3 no 0.032 0 0
1 16 VAL QG 4 no 100.0 100.0 19.378 19.382 0.004 34 7 no 0.100 0 0
1 17 ARG QB 56 no 100.0 99.8 2.526 2.531 0.005 7 2 no 0.194 0 0
1 17 ARG QD 89 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.194 0 0
1 19 PRO QB 32 no 100.0 99.9 2.462 2.463 0.002 14 2 no 0.056 0 0
1 19 PRO QD 67 no 100.0 100.0 0.286 0.286 0.000 5 2 no 0.019 0 0
1 19 PRO QG 88 no 100.0 100.0 0.513 0.513 0.000 4 2 no 0.016 0 0
1 20 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 21 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 22 LEU QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 24 PRO QB 96 no 100.0 99.9 3.332 3.335 0.003 3 2 no 0.165 0 0
1 24 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QB 94 no 100.0 100.0 0.459 0.459 0.000 3 0 no 0.000 0 0
1 25 ARG QD 87 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.064 0 0
1 26 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QD 35 no 100.0 95.9 0.715 0.746 0.031 13 4 no 0.504 0 1
1 27 LYS QB 80 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.294 0 0
1 27 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 129 no 100.0 100.0 1.554 1.554 0.000 1 0 no 0.012 0 0
1 29 GLU QB 18 no 100.0 99.8 4.088 4.097 0.009 17 3 no 0.228 0 0
1 29 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 30 LYS QB 59 no 100.0 99.9 1.122 1.123 0.001 6 0 no 0.058 0 0
1 30 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 31 ILE QG 37 no 100.0 100.0 1.516 1.516 0.000 12 1 no 0.013 0 0
1 33 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 29 no 100.0 98.9 0.830 0.839 0.009 15 9 no 0.222 0 0
1 35 ARG QD 53 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.222 0 0
1 37 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 40 ASN QB 28 no 100.0 100.0 1.450 1.450 0.000 15 4 no 0.024 0 0
1 40 ASN QD 68 no 100.0 100.0 1.633 1.633 0.000 5 3 no 0.014 0 0
1 41 LEU QB 23 no 100.0 99.9 4.268 4.272 0.004 16 4 no 0.075 0 0
1 41 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 33 no 100.0 100.0 4.707 4.707 0.000 14 5 no 0.024 0 0
1 43 GLN QE 36 no 100.0 100.0 6.360 6.361 0.001 13 6 no 0.036 0 0
1 43 GLN QG 21 no 100.0 99.9 1.991 1.993 0.002 16 3 no 0.066 0 0
1 45 ILE QG 5 no 100.0 100.0 3.220 3.221 0.001 27 10 no 0.066 0 0
1 46 LEU QB 47 no 100.0 100.0 2.344 2.344 0.000 8 0 no 0.044 0 0
1 46 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QE 11 no 100.0 99.9 2.208 2.211 0.003 19 7 no 0.096 0 0
1 48 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 50 LYS QG 66 no 100.0 99.2 0.642 0.647 0.005 5 0 no 0.125 0 0
1 51 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 52 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QG 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.098 0 0
1 53 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TRP QB 40 no 100.0 100.0 1.337 1.337 0.000 10 0 no 0.059 0 0
1 56 SER QB 64 no 100.0 100.0 0.842 0.842 0.000 6 3 no 0.000 0 0
1 57 LEU QB 52 no 100.0 100.0 3.198 3.198 0.000 8 4 no 0.011 0 0
1 57 LEU QD 2 no 100.0 100.0 6.311 6.313 0.002 38 9 no 0.114 0 0
1 58 ASP QB 50 no 100.0 100.0 0.646 0.646 0.000 8 1 no 0.007 0 0
1 59 GLU QB 34 no 100.0 100.0 1.400 1.400 0.000 13 3 no 0.000 0 0
1 59 GLU QG 49 no 100.0 100.0 1.925 1.925 0.000 8 1 no 0.000 0 0
1 60 PHE QB 8 no 100.0 99.7 4.332 4.345 0.013 20 4 no 0.251 0 0
1 61 VAL QG 38 no 100.0 0.0 0.000 0.015 0.015 12 2 no 0.176 0 0
1 62 GLN QE 65 no 100.0 100.0 0.595 0.595 0.000 5 0 no 0.000 0 0
1 63 VAL QG 3 no 100.0 99.9 18.655 18.667 0.011 36 9 no 0.157 0 0
1 65 ARG QB 128 no 100.0 100.0 0.504 0.504 0.000 1 0 no 0.000 0 0
1 65 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 55 no 100.0 100.0 0.532 0.532 0.000 7 0 no 0.000 0 0
1 67 PHE QB 6 no 100.0 99.9 4.570 4.574 0.004 25 10 no 0.095 0 0
1 68 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 69 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 CYS QB 14 no 100.0 99.9 3.249 3.251 0.002 18 6 no 0.067 0 0
1 74 LYS QB 46 no 100.0 100.0 1.565 1.565 0.000 8 0 no 0.000 0 0
1 74 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 79 LEU QB 39 no 100.0 100.0 2.208 2.209 0.000 12 4 no 0.027 0 0
1 79 LEU QD 1 no 100.0 100.0 9.881 9.882 0.001 47 10 no 0.047 0 0
1 81 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 20 no 100.0 99.9 7.078 7.084 0.006 16 2 no 0.188 0 0
1 83 GLU QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 84 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 17 no 100.0 100.0 3.374 3.376 0.002 17 3 no 0.092 0 0
1 89 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PHE QB 12 no 100.0 99.9 6.053 6.058 0.006 18 2 no 0.081 0 0
1 92 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 PHE QB 42 no 100.0 99.8 1.167 1.169 0.003 9 1 no 0.104 0 0
1 97 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QB 93 no 100.0 100.0 1.766 1.766 0.000 3 0 no 0.000 0 0
1 98 LEU QD 24 no 100.0 0.0 0.000 0.004 0.004 16 6 no 0.186 0 0
1 99 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 100 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 102 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 103 VAL QG 7 no 100.0 0.0 0.000 0.005 0.005 22 6 no 0.107 0 0
1 104 SER QB 26 no 100.0 100.0 0.359 0.359 0.000 15 2 no 0.002 0 0
1 107 VAL QG 16 no 100.0 100.0 7.008 7.011 0.003 17 3 no 0.111 0 0
1 108 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QB 61 no 100.0 100.0 0.821 0.821 0.000 6 2 no 0.013 0 0
1 111 LEU QD 51 no 100.0 100.0 0.769 0.769 0.000 8 2 no 0.000 0 0
1 113 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 114 HIS QB 9 no 100.0 99.9 1.290 1.291 0.001 19 1 no 0.055 0 0
1 115 LEU QB 25 no 100.0 99.9 2.634 2.637 0.002 15 2 no 0.088 0 0
1 115 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 116 ILE QG 13 no 100.0 99.9 5.392 5.398 0.006 18 3 no 0.132 0 0
1 117 TYR QB 31 no 100.0 100.0 2.231 2.231 0.000 14 2 no 0.013 0 0
1 118 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 120 GLU QB 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 120 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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