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 |
|
|
418000 |
2dt6   |
11364 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dt6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.655
_Stereo_assign_list.Total_e_high_states 376.870
_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 GLY QA 85 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 2 GLU QB 51 no 100.0 99.4 2.271 2.285 0.014 13 6 no 0.080 0 0
1 2 GLU QG 61 no 100.0 97.5 0.475 0.487 0.012 11 4 no 0.103 0 0
1 3 VAL QG 9 no 100.0 99.7 9.219 9.247 0.028 21 7 no 0.103 0 0
1 4 ARG QB 98 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.000 0 0
1 4 ARG QD 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 4 ARG QG 43 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.075 0 0
1 5 ASN QB 74 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.079 0 0
1 6 ILE QG 40 no 100.0 98.6 0.776 0.788 0.011 14 0 no 0.097 0 0
1 7 VAL QG 2 no 100.0 98.6 35.046 35.529 0.483 60 19 yes 1.391 4 7
1 8 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 9 LYS QB 23 no 100.0 99.8 2.883 2.888 0.005 16 2 no 0.071 0 0
1 9 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 LYS QG 31 no 100.0 99.6 2.622 2.634 0.012 15 2 no 0.088 0 0
1 12 SER QB 28 no 100.0 99.8 0.573 0.575 0.001 15 0 no 0.072 0 0
1 13 PHE QB 42 no 100.0 0.0 0.000 0.010 0.010 14 2 no 0.085 0 0
1 14 VAL QG 1 no 100.0 99.9 46.497 46.521 0.024 63 27 no 0.282 0 0
1 16 ARG QB 87 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.066 0 0
1 16 ARG QD 96 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 16 ARG QG 95 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.071 0 0
1 17 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QD 44 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.066 0 0
1 18 GLY QA 39 no 100.0 99.8 3.134 3.142 0.007 15 9 no 0.078 0 0
1 19 PRO QB 37 no 100.0 99.9 2.654 2.658 0.004 15 8 no 0.068 0 0
1 19 PRO QD 27 no 100.0 0.0 0.000 0.002 0.002 16 12 no 0.060 0 0
1 19 PRO QG 62 no 100.0 99.9 2.632 2.634 0.002 11 6 no 0.057 0 0
1 20 GLU QB 81 no 100.0 99.8 1.070 1.072 0.002 6 0 no 0.086 0 0
1 20 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PHE QB 24 no 100.0 100.0 2.408 2.408 0.000 16 4 no 0.034 0 0
1 22 GLU QB 19 no 100.0 99.8 2.781 2.787 0.006 18 6 no 0.076 0 0
1 22 GLU QG 14 no 100.0 99.5 1.197 1.203 0.006 20 8 no 0.071 0 0
1 24 ARG QB 35 no 100.0 100.0 3.916 3.918 0.002 15 5 no 0.071 0 0
1 24 ARG QD 59 no 100.0 96.0 0.192 0.200 0.008 11 3 no 0.078 0 0
1 24 ARG QG 53 no 100.0 99.8 1.550 1.553 0.004 12 4 no 0.070 0 0
1 25 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 26 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.057 0 0
1 26 ARG QG 66 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.056 0 0
1 27 GLN QB 56 no 100.0 99.8 2.100 2.105 0.005 11 0 no 0.069 0 0
1 27 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 28 ASN QB 33 no 100.0 99.9 1.803 1.804 0.002 15 4 no 0.064 0 0
1 28 ASN QD 36 no 100.0 99.8 5.728 5.737 0.009 15 6 no 0.084 0 0
1 29 GLU QB 38 no 100.0 100.0 2.966 2.968 0.001 15 9 no 0.064 0 0
1 29 GLU QG 65 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.074 0 0
1 30 ILE QG 49 no 100.0 99.8 2.849 2.854 0.005 13 0 no 0.071 0 0
1 31 ASN QD 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 32 ASN QB 18 no 100.0 99.5 0.917 0.922 0.005 18 6 no 0.087 0 0
1 32 ASN QD 101 no 80.0 99.9 2.780 2.783 0.003 3 1 no 0.072 0 0
1 33 PRO QB 13 no 100.0 99.4 1.010 1.017 0.006 20 8 no 0.068 0 0
1 33 PRO QD 47 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.087 0 0
1 33 PRO QG 76 no 100.0 99.9 4.775 4.781 0.007 8 2 no 0.078 0 0
1 34 LYS QB 20 no 100.0 99.7 0.980 0.983 0.003 17 3 no 0.083 0 0
1 34 LYS QD 108 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 34 LYS QE 84 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.083 0 0
1 34 LYS QG 75 no 0.0 0.0 0.000 0.004 0.004 8 2 no 0.089 0 0
1 35 PHE QB 5 no 100.0 99.8 4.425 4.435 0.010 25 10 no 0.087 0 0
1 36 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 ASN QD 55 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.068 0 0
1 37 PHE QB 100 no 100.0 100.0 0.906 0.906 0.000 3 1 no 0.000 0 0
1 38 LEU QB 12 no 100.0 99.9 4.419 4.423 0.004 20 8 no 0.072 0 0
1 38 LEU QD 3 no 100.0 99.9 34.248 34.268 0.020 60 23 no 0.089 0 0
1 39 ASN QB 86 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.070 0 0
1 39 ASN QD 78 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.075 0 0
1 40 PRO QB 64 no 100.0 99.9 6.617 6.623 0.006 10 2 no 0.070 0 0
1 40 PRO QD 67 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.070 0 0
1 40 PRO QG 60 no 100.0 99.1 0.765 0.772 0.007 11 4 no 0.073 0 0
1 41 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASN QD 69 no 100.0 0.0 0.000 0.005 0.005 10 6 no 0.071 0 0
1 42 ASP QB 21 no 100.0 99.8 1.752 1.755 0.003 17 8 no 0.070 0 0
1 43 PRO QB 50 no 100.0 99.1 1.184 1.195 0.011 13 5 no 0.084 0 0
1 43 PRO QD 26 no 100.0 99.7 1.841 1.847 0.006 16 8 no 0.075 0 0
1 43 PRO QG 68 no 100.0 99.8 3.431 3.437 0.007 10 6 no 0.080 0 0
1 44 TYR QB 46 no 100.0 99.5 0.753 0.757 0.004 14 6 no 0.067 0 0
1 45 HIS QB 17 no 100.0 99.8 2.800 2.807 0.007 18 4 no 0.072 0 0
1 47 TYR QB 30 no 100.0 99.9 1.608 1.610 0.002 15 2 no 0.071 0 0
1 48 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.068 0 0
1 48 TYR QD 15 no 80.0 73.1 20.347 27.832 7.485 20 9 yes 3.859 21 27
1 48 TYR QE 25 no 80.0 75.3 9.636 12.799 3.163 16 8 yes 3.022 12 17
1 49 ARG QB 63 no 100.0 99.9 2.167 2.169 0.002 10 2 no 0.062 0 0
1 49 ARG QD 34 no 100.0 99.8 3.311 3.316 0.005 15 5 no 0.081 0 0
1 49 ARG QG 29 no 100.0 43.3 3.063 7.070 4.007 15 2 no 0.066 0 0
1 50 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 11 no 100.0 99.5 1.572 1.580 0.008 20 7 no 0.095 0 0
1 51 LYS QD 41 no 100.0 99.7 1.768 1.775 0.006 14 1 no 0.071 0 0
1 51 LYS QE 7 no 100.0 99.8 2.458 2.464 0.006 22 9 no 0.087 0 0
1 51 LYS QG 8 no 100.0 99.4 0.510 0.513 0.003 21 3 no 0.069 0 0
1 52 VAL QG 4 no 100.0 99.9 68.497 68.563 0.066 52 17 no 0.175 0 0
1 53 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 6 no 100.0 99.8 5.792 5.804 0.012 22 5 no 0.077 0 0
1 54 GLU QG 73 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.075 0 0
1 55 PHE QB 22 no 100.0 99.7 1.387 1.391 0.004 16 1 no 0.087 0 0
1 56 LYS QB 32 no 100.0 99.7 5.683 5.698 0.015 15 4 no 0.088 0 0
1 56 LYS QD 58 no 100.0 99.0 1.294 1.308 0.014 11 3 no 0.084 0 0
1 56 LYS QE 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 56 LYS QG 52 no 100.0 99.9 1.148 1.149 0.002 12 2 no 0.086 0 0
1 57 GLU QB 48 no 100.0 99.8 1.760 1.764 0.003 14 7 no 0.070 0 0
1 57 GLU QG 10 no 100.0 99.6 1.199 1.204 0.005 21 8 no 0.071 0 0
1 58 GLY QA 45 no 100.0 99.9 2.846 2.849 0.003 14 6 no 0.059 0 0
1 59 LYS QB 57 no 100.0 99.9 3.697 3.700 0.003 11 3 no 0.065 0 0
1 59 LYS QD 89 no 100.0 99.3 0.622 0.627 0.004 5 1 no 0.078 0 0
1 59 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.071 0 0
1 59 LYS QG 16 no 100.0 100.0 6.626 6.627 0.001 19 9 no 0.059 0 0
1 61 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 61 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 62 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 63 PRO QB 72 no 100.0 100.0 0.741 0.741 0.000 9 4 no 0.053 0 0
1 63 PRO QD 54 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.071 0 0
1 63 PRO QG 71 no 100.0 99.8 2.536 2.542 0.006 9 2 no 0.073 0 0
stop_
save_
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