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 |
|
|
401018 |
1v9v   |
10079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v9v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.028
_Stereo_assign_list.Total_e_high_states 562.418
_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 8 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 14 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 15 GLU QB 73 no 100.0 100.0 5.558 5.558 0.000 11 4 no 0.002 0 0
1 15 GLU QG 22 no 100.0 100.0 3.052 3.052 0.000 23 8 no 0.009 0 0
1 16 GLY QA 75 no 100.0 100.0 3.690 3.690 0.000 11 7 no 0.000 0 0
1 17 ARG QB 56 no 100.0 100.0 0.603 0.603 0.000 14 2 no 0.000 0 0
1 17 ARG QG 76 no 100.0 100.0 1.509 1.509 0.000 10 1 no 0.005 0 0
1 18 LEU QB 21 no 100.0 100.0 3.011 3.011 0.000 24 10 no 0.000 0 0
1 18 LEU QD 4 no 100.0 100.0 48.865 48.865 0.000 46 16 no 0.013 0 0
1 19 GLN QB 74 no 100.0 100.0 2.587 2.587 0.000 11 5 no 0.011 0 0
1 19 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 20 GLU QB 84 no 100.0 100.0 3.143 3.143 0.000 9 1 no 0.000 0 0
1 20 GLU QG 66 no 100.0 100.0 1.126 1.126 0.000 12 0 no 0.000 0 0
1 21 PHE QB 15 no 100.0 99.8 3.437 3.445 0.007 29 7 no 0.112 0 0
1 22 LEU QB 57 no 100.0 100.0 3.097 3.097 0.000 14 4 no 0.000 0 0
1 22 LEU QD 10 no 100.0 100.0 13.778 13.778 0.000 35 8 no 0.010 0 0
1 25 TYR QB 43 no 100.0 100.0 1.042 1.042 0.000 16 6 no 0.000 0 0
1 27 PRO QB 87 no 100.0 100.0 0.630 0.630 0.000 8 1 no 0.032 0 0
1 27 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 PRO QG 118 no 100.0 100.0 2.105 2.105 0.000 4 1 no 0.001 0 0
1 30 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 97 no 100.0 100.0 1.361 1.361 0.000 6 0 no 0.049 0 0
1 31 LEU QB 108 no 100.0 100.0 0.437 0.437 0.000 5 0 no 0.000 0 0
1 31 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.019 0 0
1 33 LEU QD 9 no 100.0 100.0 15.885 15.885 0.000 37 14 no 0.032 0 0
1 35 ASP QB 36 no 100.0 100.0 0.717 0.717 0.000 18 10 no 0.037 0 0
1 37 VAL QG 18 no 100.0 100.0 14.228 14.228 0.001 26 12 no 0.058 0 0
1 38 LEU QB 48 no 100.0 99.9 0.714 0.715 0.000 16 10 no 0.043 0 0
1 38 LEU QD 7 no 100.0 100.0 36.091 36.094 0.003 40 14 no 0.067 0 0
1 39 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 PHE QB 40 no 100.0 100.0 2.145 2.145 0.000 17 7 no 0.019 0 0
1 41 ILE QG 39 no 100.0 100.0 2.230 2.231 0.001 17 6 no 0.037 0 0
1 42 HIS QB 59 no 100.0 100.0 0.551 0.551 0.000 14 5 no 0.000 0 0
1 43 HIS QB 86 no 100.0 100.0 3.236 3.236 0.000 9 2 no 0.000 0 0
1 44 GLN QB 51 no 100.0 100.0 2.491 2.491 0.000 15 5 no 0.009 0 0
1 44 GLN QE 64 no 100.0 100.0 1.529 1.529 0.000 13 5 no 0.009 0 0
1 44 GLN QG 35 no 100.0 100.0 2.141 2.141 0.000 18 6 no 0.015 0 0
1 45 ILE QG 90 no 100.0 100.0 2.551 2.551 0.000 8 2 no 0.011 0 0
1 46 VAL QG 6 no 100.0 100.0 17.137 17.137 0.000 41 13 no 0.035 0 0
1 47 GLU QB 110 no 95.0 100.0 0.511 0.511 0.000 5 1 no 0.000 0 0
1 47 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 45 no 100.0 100.0 2.200 2.200 0.000 16 7 no 0.012 0 0
1 48 LEU QD 12 no 100.0 100.0 18.785 18.785 0.000 31 13 no 0.017 0 0
1 50 ARG QB 67 no 100.0 100.0 1.647 1.647 0.000 12 1 no 0.030 0 0
1 50 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 52 CYS QB 19 no 100.0 100.0 1.793 1.793 0.000 25 5 no 0.010 0 0
1 53 LEU QB 65 no 100.0 100.0 3.091 3.091 0.000 13 9 no 0.032 0 0
1 53 LEU QD 8 no 100.0 100.0 30.298 30.302 0.004 39 18 no 0.097 0 0
1 55 LYS QB 25 no 100.0 100.0 1.861 1.861 0.000 21 6 no 0.004 0 0
1 55 LYS QG 27 no 100.0 100.0 2.299 2.299 0.001 20 2 no 0.048 0 0
1 56 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 58 GLU QB 58 no 100.0 100.0 9.804 9.804 0.000 14 5 no 0.008 0 0
1 58 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 59 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 60 LEU QB 53 no 100.0 100.0 0.520 0.520 0.000 15 8 no 0.035 0 0
1 60 LEU QD 16 no 100.0 100.0 9.259 9.259 0.000 28 11 no 0.013 0 0
1 61 VAL QG 3 no 100.0 100.0 10.020 10.021 0.000 52 16 no 0.041 0 0
1 64 ARG QB 126 no 100.0 100.0 1.937 1.937 0.000 1 0 no 0.000 0 0
1 64 ARG QG 77 no 100.0 100.0 1.569 1.569 0.000 10 2 no 0.004 0 0
1 65 TYR QB 42 no 100.0 100.0 1.715 1.715 0.000 16 5 no 0.013 0 0
1 66 PHE QB 55 no 100.0 100.0 2.992 2.992 0.000 14 2 no 0.000 0 0
1 67 LEU QB 49 no 100.0 100.0 1.144 1.144 0.000 15 2 no 0.023 0 0
1 67 LEU QD 96 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.202 0 0
1 68 GLU QB 92 no 100.0 100.0 1.896 1.896 0.000 7 0 no 0.000 0 0
1 68 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.043 0 0
1 69 MET QB 61 no 100.0 100.0 0.575 0.575 0.000 13 1 no 0.018 0 0
1 69 MET QG 23 no 100.0 100.0 1.827 1.827 0.000 22 6 no 0.017 0 0
1 70 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.034 0 0
1 70 GLN QG 30 no 100.0 100.0 7.135 7.136 0.000 20 9 no 0.034 0 0
1 71 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 LYS QD 62 no 100.0 100.0 3.395 3.395 0.000 13 3 no 0.024 0 0
1 72 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 73 LEU QB 52 no 100.0 100.0 3.453 3.453 0.000 15 6 no 0.009 0 0
1 73 LEU QD 38 no 100.0 100.0 13.887 13.887 0.000 17 6 no 0.026 0 0
1 74 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 46 no 100.0 100.0 2.832 2.832 0.000 16 8 no 0.014 0 0
1 75 ARG QB 94 no 100.0 100.0 1.773 1.773 0.000 6 0 no 0.018 0 0
1 75 ARG QG 88 no 100.0 100.0 1.782 1.782 0.000 8 2 no 0.004 0 0
1 76 LEU QB 60 no 100.0 100.0 1.272 1.272 0.000 14 6 no 0.000 0 0
1 76 LEU QD 17 no 100.0 100.0 4.909 4.910 0.000 28 14 no 0.013 0 0
1 77 LEU QB 41 no 100.0 100.0 5.836 5.836 0.000 16 5 no 0.017 0 0
1 78 GLN QE 120 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.037 0 0
1 78 GLN QG 68 no 100.0 100.0 0.906 0.906 0.000 12 4 no 0.000 0 0
1 79 ASP QB 28 no 100.0 100.0 3.643 3.644 0.000 20 4 no 0.015 0 0
1 81 HIS QB 54 no 100.0 100.0 3.272 3.272 0.000 14 2 no 0.010 0 0
1 82 GLU QB 72 no 100.0 100.0 1.709 1.709 0.000 11 4 no 0.000 0 0
1 82 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QB 112 no 100.0 100.0 0.323 0.323 0.000 4 0 no 0.000 0 0
1 83 ARG QD 44 no 100.0 99.9 2.342 2.344 0.002 16 7 no 0.067 0 0
1 83 ARG QG 37 no 100.0 100.0 1.933 1.933 0.000 17 6 no 0.032 0 0
1 84 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 88 GLU QB 81 no 100.0 100.0 4.618 4.619 0.001 10 7 no 0.043 0 0
1 88 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 89 VAL QG 5 no 100.0 100.0 28.697 28.697 0.000 44 11 no 0.035 0 0
1 90 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 91 PHE QB 63 no 100.0 100.0 1.554 1.554 0.000 13 5 no 0.016 0 0
1 92 ILE QG 34 no 100.0 100.0 2.632 2.632 0.000 18 4 no 0.000 0 0
1 93 VAL QG 14 no 100.0 100.0 39.068 39.069 0.000 29 7 no 0.024 0 0
1 94 GLN QB 31 no 100.0 100.0 3.883 3.884 0.001 19 8 no 0.051 0 0
1 94 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QG 50 no 100.0 100.0 0.668 0.668 0.000 15 4 no 0.006 0 0
1 95 LEU QB 20 no 100.0 100.0 2.859 2.859 0.000 25 7 no 0.008 0 0
1 95 LEU QD 1 no 100.0 100.0 17.710 17.711 0.000 55 19 no 0.031 0 0
1 96 VAL QG 24 no 100.0 100.0 16.895 16.895 0.000 22 8 no 0.025 0 0
1 97 ARG QB 85 no 100.0 100.0 1.019 1.019 0.000 9 2 no 0.000 0 0
1 97 ARG QG 69 no 100.0 100.0 0.974 0.974 0.000 11 2 no 0.008 0 0
1 98 LYS QB 29 no 100.0 100.0 0.385 0.385 0.000 20 6 no 0.007 0 0
1 98 LYS QD 32 no 100.0 100.0 4.818 4.818 0.000 19 9 no 0.031 0 0
1 98 LYS QE 100 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 98 LYS QG 82 no 100.0 100.0 0.578 0.578 0.000 9 0 no 0.019 0 0
1 99 LEU QB 11 no 100.0 100.0 3.107 3.107 0.000 32 12 no 0.011 0 0
1 99 LEU QD 2 no 100.0 100.0 38.049 38.049 0.000 54 17 no 0.011 0 0
1 100 LEU QB 71 no 100.0 100.0 2.276 2.276 0.000 11 4 no 0.000 0 0
1 100 LEU QD 13 no 100.0 100.0 17.799 17.799 0.000 30 14 no 0.007 0 0
1 101 ILE QG 83 no 100.0 100.0 2.219 2.219 0.000 9 1 no 0.004 0 0
1 102 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 103 ILE QG 33 no 100.0 100.0 2.584 2.584 0.000 18 3 no 0.017 0 0
1 104 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 ARG QB 70 no 100.0 100.0 1.024 1.024 0.000 11 3 no 0.000 0 0
1 106 PRO QB 109 no 100.0 100.0 2.146 2.146 0.000 5 1 no 0.038 0 0
1 106 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
stop_
save_
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