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 |
|
|
591399 |
2mmv   |
19869 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.9
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 11.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.176
_Stereo_assign_list.Total_e_high_states 51.663
_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 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 13 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 14 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 35 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.378 0 0
1 19 GLN QB 39 yes 100.0 92.0 1.675 1.821 0.146 5 1 no 0.820 0 6
1 19 GLN QG 38 no 60.0 23.8 0.601 2.521 1.921 5 1 yes 2.469 9 14
1 32 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 33 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 79 no 85.0 20.0 0.035 0.175 0.140 3 1 no 0.425 0 0
1 35 VAL QG 130 no 10.0 75.3 0.138 0.183 0.045 1 1 no 0.000 0 0
1 38 PHE QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 3 no 5.0 22.3 0.010 0.047 0.036 12 0 no 0.387 0 0
1 41 ASP QB 34 no 0.0 0.0 0.000 0.034 0.034 6 0 no 0.524 0 1
1 43 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 45 GLU QG 120 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.337 0 0
1 46 PHE QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 68 no 100.0 0.0 0.000 0.163 0.163 4 0 no 0.542 0 6
1 48 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 117 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.383 0 0
1 49 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 49 LYS QG 67 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.510 0 1
1 51 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 MET QB 116 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 52 MET QG 115 no 0.0 0.0 0.000 0.052 0.052 2 0 no 0.492 0 0
1 53 LEU QB 114 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.093 0 0
1 53 LEU QD 113 no 100.0 0.0 0.000 0.195 0.195 2 0 yes 0.568 0 11
1 54 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QG 65 no 100.0 0.0 0.000 0.148 0.148 4 0 no 0.528 0 3
1 57 LYS QB 110 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.177 0 0
1 57 LYS QD 127 yes 85.0 5.1 0.103 1.999 1.896 2 2 yes 1.413 4 11
1 58 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 15 no 0.0 0.0 0.000 0.028 0.028 8 0 no 0.478 0 0
1 60 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.049 0 0
1 61 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QD 20 yes 100.0 97.6 3.450 3.535 0.084 7 4 no 0.630 0 4
1 64 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 65 GLN QG 129 yes 75.0 67.4 1.193 1.769 0.577 1 0 yes 1.271 4 17
1 69 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 TYR QB 32 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.513 0 1
1 71 LEU QB 40 yes 100.0 55.3 3.030 5.478 2.448 5 5 yes 3.508 4 11
1 71 LEU QD 4 no 100.0 0.0 0.000 0.233 0.233 12 4 yes 0.569 0 13
1 72 LYS QG 77 no 45.0 84.0 0.174 0.207 0.033 3 0 no 0.548 0 2
1 73 LEU QD 31 no 0.0 0.0 0.000 0.130 0.130 6 0 no 0.545 0 3
1 74 LYS QB 10 no 45.0 87.2 0.327 0.375 0.048 9 1 no 0.583 0 2
1 76 GLU QG 108 no 40.0 24.3 0.011 0.044 0.034 2 0 no 0.292 0 0
1 77 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QG 62 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.486 0 0
1 79 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 61 no 45.0 62.2 0.011 0.018 0.007 4 0 no 0.178 0 0
1 80 LEU QD 9 no 75.0 66.0 5.175 7.842 2.667 9 1 yes 1.990 6 23
1 81 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QD 105 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.194 0 0
1 81 ARG QG 19 no 40.0 15.1 0.084 0.558 0.474 7 1 yes 0.685 0 23
1 82 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 83 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 84 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LYS QB 58 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.271 0 0
2 8 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 LYS QG 56 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.369 0 0
2 11 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
2 14 VAL QG 54 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.308 0 0
2 15 ARG QG 28 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.438 0 0
2 19 GLN QB 36 no 40.0 0.6 0.011 2.013 2.002 6 2 yes 2.175 15 25
2 19 GLN QG 53 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.338 0 0
2 32 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 33 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LEU QD 78 yes 85.0 57.8 1.414 2.448 1.033 3 1 yes 2.573 1 6
2 38 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 VAL QG 5 no 100.0 0.0 0.000 0.026 0.026 11 0 no 0.347 0 0
2 41 ASP QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.180 0 0
2 43 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
2 45 GLU QG 96 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.224 0 0
2 46 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 SER QB 50 no 100.0 0.0 0.000 0.219 0.219 4 0 no 0.551 0 8
2 48 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 GLU QG 93 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.340 0 0
2 49 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
2 49 LYS QG 49 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.283 0 0
2 51 PRO QD 25 no 45.0 74.4 0.060 0.081 0.021 6 0 no 0.375 0 0
2 52 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 52 MET QG 75 no 100.0 77.5 7.099 9.162 2.063 4 2 no 0.827 0 13
2 53 LEU QB 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.119 0 0
2 53 LEU QD 90 no 100.0 0.0 0.000 0.169 0.169 2 0 no 0.621 0 9
2 54 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 PRO QG 48 no 100.0 0.0 0.000 0.136 0.136 4 0 no 0.534 0 4
2 57 LYS QB 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.168 0 0
2 58 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 LEU QD 14 no 100.0 0.0 0.000 0.041 0.041 8 0 no 0.524 0 1
2 60 VAL QG 2 yes 80.0 71.0 1.974 2.780 0.806 13 0 yes 2.122 5 8
2 61 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 61 LEU QD 11 yes 100.0 98.5 0.147 0.150 0.002 9 4 no 0.210 0 0
2 64 VAL QG 13 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.287 0 0
2 65 GLN QG 128 no 50.0 23.0 0.177 0.772 0.595 1 0 yes 1.781 5 8
2 69 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 69 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
2 70 TYR QB 24 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.422 0 0
2 71 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 71 LEU QD 1 no 35.0 45.4 0.636 1.401 0.766 16 6 yes 1.796 7 30
2 72 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 LEU QD 18 no 35.0 18.1 0.040 0.219 0.179 7 1 no 0.583 0 5
2 74 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 76 GLU QG 84 no 35.0 39.6 0.015 0.039 0.024 2 0 no 0.244 0 0
2 77 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 78 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 78 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 79 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 ARG QG 44 no 35.0 56.1 0.007 0.012 0.005 4 0 no 0.130 0 0
2 80 LEU QD 6 no 65.0 57.2 0.538 0.939 0.402 11 1 no 0.717 0 17
2 81 ARG QB 37 yes 100.0 48.0 1.203 2.506 1.302 5 1 yes 0.824 0 12
2 81 ARG QD 43 no 75.0 23.2 0.147 0.636 0.489 4 0 yes 0.867 0 20
2 81 ARG QG 22 no 100.0 0.0 0.000 0.162 0.162 6 0 no 0.613 0 8
2 82 GLU QG 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.162 0 0
2 83 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 84 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 85 LYS QB 41 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
stop_
save_
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