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 |
|
|
579662 |
2mr6   |
25062 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mr6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.585
_Stereo_assign_list.Total_e_high_states 282.444
_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 2 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 VAL QG 13 no 100.0 99.5 3.026 3.042 0.016 48 4 no 0.191 0 0
1 4 VAL QG 23 no 100.0 99.9 12.678 12.696 0.018 28 2 no 0.170 0 0
1 6 LEU QB 30 no 85.0 90.5 1.029 1.137 0.108 24 6 no 0.323 0 0
1 6 LEU QD 18 no 100.0 99.8 16.310 16.335 0.025 36 6 no 0.177 0 0
1 7 VAL QG 7 no 100.0 100.0 10.861 10.862 0.001 54 10 no 0.073 0 0
1 8 LEU QD 14 no 100.0 100.0 7.707 7.708 0.001 46 6 no 0.054 0 0
1 11 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.059 0 0
1 14 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 16 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 17 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 LEU QB 22 no 40.0 100.0 0.079 0.079 0.000 30 10 no 0.000 0 0
1 18 LEU QD 15 no 100.0 100.0 7.264 7.265 0.000 44 10 no 0.029 0 0
1 19 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QG 122 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.169 0 0
1 22 VAL QG 3 no 100.0 100.0 36.207 36.216 0.009 76 18 no 0.112 0 0
1 23 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 26 ASP QB 70 no 100.0 0.0 0.000 0.005 0.005 12 8 no 0.099 0 0
1 27 PRO QD 62 no 10.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 27 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.045 0 0
1 28 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.045 0 0
1 29 VAL QG 12 no 100.0 100.0 24.108 24.108 0.000 50 8 no 0.052 0 0
1 30 LYS QD 87 no 100.0 0.0 0.000 0.094 0.094 8 0 no 0.350 0 0
1 30 LYS QG 86 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.121 0 0
1 32 VAL QG 11 no 100.0 100.0 6.482 6.482 0.001 52 18 no 0.078 0 0
1 33 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 33 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 16 no 100.0 99.9 20.345 20.371 0.026 38 0 no 0.295 0 0
1 41 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QD 84 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.178 0 0
1 41 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 44 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QD 50 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.166 0 0
1 48 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 50 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLN QE 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 50 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 6 no 100.0 100.0 10.984 10.988 0.004 62 10 no 0.088 0 0
1 56 VAL QG 33 no 100.0 100.0 0.098 0.098 0.000 20 2 no 0.000 0 0
1 58 VAL QG 10 no 100.0 99.9 14.930 14.949 0.019 52 10 no 0.160 0 0
1 59 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.052 0 0
1 62 ASP QB 91 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.148 0 0
1 65 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QD 47 no 0.0 0.0 0.000 0.009 0.009 16 4 no 0.166 0 0
1 65 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 67 LYS QG 79 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.097 0 0
1 68 ASP QB 58 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.158 0 0
1 69 ILE QG 42 no 40.0 100.0 0.033 0.033 0.000 16 0 no 0.000 0 0
1 71 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 72 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 74 GLN QE 65 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.191 0 0
1 74 GLN QG 46 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.122 0 0
1 76 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 78 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 1 no 100.0 100.0 17.648 17.649 0.001 76 8 no 0.085 0 0
1 79 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 80 VAL QG 4 no 100.0 100.0 26.642 26.652 0.010 70 18 no 0.191 0 0
1 81 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 82 VAL QG 17 no 100.0 100.0 9.258 9.259 0.001 36 4 no 0.103 0 0
1 83 ILE QG 26 no 100.0 100.0 2.330 2.330 0.000 28 8 no 0.000 0 0
1 84 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 87 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 89 GLU QG 64 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.160 0 0
1 92 LEU QB 29 no 10.0 100.0 0.009 0.009 0.000 24 6 no 0.000 0 0
1 92 LEU QD 2 no 100.0 100.0 8.172 8.174 0.002 76 16 no 0.085 0 0
1 93 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLY QA 32 no 100.0 99.6 0.015 0.016 0.000 22 10 no 0.139 0 0
1 96 TYR QB 28 no 100.0 100.0 0.511 0.511 0.000 26 4 no 0.000 0 0
1 97 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 98 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.025 0 0
1 99 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 100 LYS QD 98 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.103 0 0
1 100 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.033 0 0
1 102 LYS QD 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.137 0 0
1 102 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 106 VAL QG 9 no 100.0 100.0 14.545 14.548 0.003 52 4 no 0.091 0 0
1 107 TYR QB 20 no 100.0 100.0 2.479 2.479 0.000 34 8 no 0.000 0 0
1 109 SER QB 5 no 95.0 96.3 0.538 0.559 0.021 66 24 no 0.168 0 0
1 110 ARG QB 92 no 0.0 0.0 0.000 0.022 0.022 8 8 no 0.276 0 0
1 110 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 111 ASN QD 52 no 0.0 0.0 0.000 0.022 0.022 16 12 no 0.276 0 0
1 113 ASP QB 45 no 100.0 100.0 1.077 1.077 0.000 16 4 no 0.000 0 0
1 114 GLU QB 21 no 75.0 93.4 0.273 0.292 0.019 30 8 no 0.229 0 0
1 114 GLU QG 25 no 100.0 0.0 0.000 0.012 0.012 28 8 no 0.334 0 0
1 116 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.005 0 0
1 116 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LYS QG 94 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 118 LYS QB 43 no 95.0 100.0 0.492 0.492 0.000 16 2 no 0.000 0 0
1 118 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 118 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 119 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 119 LEU QD 19 no 70.0 98.3 0.934 0.951 0.016 36 12 no 0.192 0 0
1 120 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 121 GLU QG 71 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.141 0 0
1 123 LEU QB 27 no 100.0 0.0 0.000 0.007 0.007 28 16 no 0.208 0 0
1 123 LEU QD 8 no 100.0 100.0 19.937 19.937 0.000 54 14 no 0.000 0 0
1 124 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLU QG 24 no 100.0 99.5 2.502 2.515 0.013 28 8 no 0.259 0 0
1 128 SER QB 36 no 100.0 0.0 0.000 0.005 0.005 20 16 no 0.208 0 0
1 129 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 129 LEU QD 31 no 80.0 98.5 2.355 2.390 0.035 24 8 no 0.328 0 0
stop_
save_
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