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 |
|
|
585959 |
2mtf   |
25159 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mtf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 0.904
_Stereo_assign_list.Total_e_high_states 111.831
_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 6 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ASP QB 53 no 30.0 98.7 0.007 0.007 0.000 4 0 no 0.022 0 0
1 13 LEU QB 19 no 100.0 100.0 4.137 4.137 0.000 8 2 no 0.052 0 0
1 13 LEU QD 47 no 95.0 100.0 0.759 0.759 0.000 5 2 no 0.052 0 0
1 17 TRP QB 87 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LYS QB 41 no 35.0 100.0 0.061 0.061 0.000 5 0 no 0.015 0 0
1 21 ASP QB 40 no 85.0 98.9 0.046 0.046 0.001 5 0 no 0.077 0 0
1 22 GLU QB 39 no 100.0 97.2 0.582 0.598 0.016 5 0 no 0.128 0 0
1 23 GLU QB 29 no 100.0 100.0 2.140 2.141 0.001 6 1 no 0.040 0 0
1 24 LEU QB 17 no 100.0 94.8 0.058 0.061 0.003 8 1 no 0.053 0 0
1 24 LEU QD 15 no 100.0 100.0 5.415 5.415 0.001 8 0 no 0.044 0 0
1 26 LYS QB 68 no 100.0 100.0 0.221 0.221 0.000 2 0 no 0.002 0 0
1 27 LYS QB 67 no 100.0 100.0 0.163 0.163 0.000 2 0 no 0.000 0 0
1 28 LEU QB 14 no 75.0 53.8 0.009 0.017 0.008 8 0 no 0.145 0 0
1 28 LEU QD 66 no 100.0 99.9 1.908 1.910 0.002 2 0 no 0.064 0 0
1 29 VAL QG 86 no 100.0 100.0 0.535 0.535 0.000 1 0 no 0.000 0 0
1 30 ASP QB 27 no 50.0 93.5 0.001 0.001 0.000 6 0 no 0.020 0 0
1 31 GLN QB 57 no 80.0 59.3 0.069 0.116 0.047 3 0 no 0.468 0 0
1 32 ILE QG 20 no 100.0 99.9 0.513 0.513 0.000 7 0 no 0.035 0 0
1 34 PHE QB 52 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.055 0 0
1 35 TYR QB 38 no 85.0 98.9 0.375 0.379 0.004 5 0 no 0.120 0 0
1 36 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASP QB 37 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.003 0 0
1 39 GLU QB 36 no 100.0 93.3 0.238 0.255 0.017 5 0 no 0.197 0 0
1 39 GLU QG 65 no 85.0 99.6 0.547 0.549 0.002 2 0 no 0.058 0 0
1 40 ASN QB 26 no 15.0 100.0 0.023 0.023 0.000 6 0 no 0.000 0 0
1 41 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QD 3 no 100.0 99.4 4.653 4.679 0.027 12 0 no 0.210 0 0
1 42 GLU QB 45 no 60.0 47.3 0.025 0.052 0.027 5 1 no 0.269 0 0
1 42 GLU QG 44 no 80.0 84.8 0.091 0.107 0.016 5 1 no 0.123 0 0
1 43 LYS QB 35 no 40.0 90.0 0.032 0.036 0.004 5 0 no 0.087 0 0
1 43 LYS QE 84 no 100.0 100.0 1.702 1.702 0.000 1 0 no 0.005 0 0
1 43 LYS QG 83 no 100.0 99.9 0.843 0.845 0.001 1 0 no 0.057 0 0
1 44 ASP QB 9 no 55.0 79.8 0.067 0.083 0.017 9 0 no 0.148 0 0
1 46 PHE QB 25 no 50.0 99.7 0.004 0.004 0.000 6 0 no 0.016 0 0
1 59 VAL QG 22 no 100.0 99.6 0.891 0.894 0.003 7 1 no 0.074 0 0
1 61 VAL QG 24 no 80.0 28.2 0.032 0.112 0.080 6 0 no 0.536 0 2
1 63 LEU QB 30 no 55.0 100.0 0.176 0.176 0.000 6 3 no 0.000 0 0
1 63 LEU QD 5 no 100.0 94.9 2.478 2.610 0.132 11 4 no 0.546 0 9
1 64 LEU QB 46 no 100.0 98.6 0.000 0.000 0.000 5 2 no 0.003 0 0
1 64 LEU QD 13 no 100.0 100.0 6.562 6.563 0.000 9 4 no 0.038 0 0
1 66 SER QB 82 no 5.0 99.9 0.004 0.004 0.000 1 0 no 0.009 0 0
1 67 PHE QB 43 no 100.0 100.0 0.002 0.002 0.000 5 1 no 0.082 0 0
1 69 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 VAL QG 7 no 100.0 99.8 1.087 1.089 0.002 10 1 no 0.054 0 0
1 71 LYS QB 34 no 100.0 97.5 0.223 0.229 0.006 5 0 no 0.106 0 0
1 72 HIS QB 80 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 73 LEU QB 33 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.020 0 0
1 73 LEU QD 32 no 100.0 99.9 1.487 1.488 0.001 5 0 no 0.042 0 0
1 75 ARG QB 31 no 45.0 98.6 0.009 0.009 0.000 5 0 no 0.044 0 0
1 75 ARG QD 79 no 55.0 100.0 0.317 0.317 0.000 1 0 no 0.004 0 0
1 76 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 78 ARG QD 64 no 10.0 93.9 0.000 0.001 0.000 2 0 no 0.018 0 0
1 78 ARG QG 42 no 100.0 99.8 0.971 0.973 0.002 5 1 no 0.084 0 0
1 84 LEU QB 77 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.060 0 0
1 84 LEU QD 23 no 100.0 99.9 11.949 11.955 0.007 6 0 no 0.084 0 0
1 86 TYR QB 6 no 15.0 87.5 0.001 0.001 0.000 10 0 no 0.019 0 0
1 87 SER QB 76 no 50.0 99.6 0.261 0.262 0.001 1 0 no 0.060 0 0
1 88 VAL QG 75 no 100.0 100.0 0.766 0.766 0.000 1 0 no 0.000 0 0
1 89 VAL QG 18 no 100.0 100.0 7.797 7.797 0.001 8 2 no 0.048 0 0
1 90 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 2 no 100.0 98.9 6.316 6.388 0.072 16 2 no 0.397 0 0
1 91 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLU QG 73 no 85.0 99.7 0.258 0.258 0.001 1 0 no 0.070 0 0
1 92 LEU QB 12 no 100.0 97.6 0.697 0.714 0.017 9 3 no 0.195 0 0
1 92 LEU QD 1 no 100.0 99.6 26.800 26.911 0.111 18 4 no 0.398 0 0
1 93 ASN QB 16 no 100.0 99.7 3.733 3.744 0.011 8 1 no 0.124 0 0
1 94 GLU QB 63 no 60.0 97.9 0.028 0.029 0.001 2 0 no 0.035 0 0
1 94 GLU QG 62 no 40.0 98.5 0.350 0.355 0.005 2 0 no 0.111 0 0
1 95 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 HIS QB 54 no 100.0 100.0 0.009 0.009 0.000 4 1 no 0.112 0 0
1 97 ARG QB 28 no 100.0 99.9 0.245 0.246 0.000 6 1 no 0.045 0 0
1 97 ARG QD 61 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 97 ARG QG 72 no 55.0 99.7 0.017 0.018 0.000 1 0 no 0.014 0 0
1 99 VAL QG 69 no 100.0 99.9 3.686 3.689 0.003 2 1 no 0.074 0 0
1 100 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 ARG QB 48 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 105 VAL QG 70 no 30.0 98.3 0.154 0.157 0.003 1 0 no 0.101 0 0
1 107 LEU QB 8 no 100.0 90.6 0.380 0.419 0.039 10 2 no 0.233 0 0
1 107 LEU QD 4 no 100.0 97.7 7.731 7.915 0.184 12 4 no 0.546 0 9
1 108 PHE QB 11 no 85.0 59.1 0.015 0.025 0.010 9 3 no 0.147 0 0
1 110 ASN QB 60 no 85.0 98.1 0.034 0.034 0.001 2 0 no 0.067 0 0
1 111 GLU QB 10 no 100.0 90.5 0.153 0.169 0.016 9 1 no 0.141 0 0
1 112 ASN QB 21 no 65.0 99.3 0.011 0.011 0.000 7 1 no 0.038 0 0
1 113 LEU QB 59 no 25.0 99.8 0.072 0.072 0.000 2 0 no 0.030 0 0
1 115 SER QB 58 no 20.0 89.8 0.000 0.000 0.000 2 0 no 0.015 0 0
stop_
save_
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