NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630891 |
5yam   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yam
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.869
_Stereo_assign_list.Total_e_high_states 248.849
_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 SER QB 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 7 ASP QB 71 no 95.0 95.2 0.084 0.089 0.004 5 0 no 0.125 0 0
1 10 PRO QB 28 no 100.0 99.4 2.765 2.783 0.018 12 0 no 0.207 0 0
1 11 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 CYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 15 TYR QB 37 no 100.0 99.9 1.515 1.516 0.001 10 0 no 0.069 0 0
1 16 LEU QB 43 no 5.0 35.3 0.006 0.017 0.011 9 4 no 0.223 0 0
1 16 LEU QD 33 no 85.0 99.3 2.539 2.558 0.019 11 4 no 0.306 0 0
1 20 LEU QB 93 no 100.0 100.0 3.968 3.968 0.000 4 0 no 0.038 0 0
1 21 PRO QB 40 no 100.0 99.9 2.016 2.018 0.002 10 2 no 0.105 0 0
1 22 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 22 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.062 0 0
1 22 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 HIS QB 31 no 100.0 99.7 8.496 8.524 0.028 11 2 no 0.191 0 0
1 25 VAL QG 2 no 100.0 99.9 27.236 27.275 0.039 41 7 no 0.186 0 0
1 26 LYS QE 66 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.101 0 0
1 28 TYR QB 23 no 100.0 99.8 2.529 2.534 0.006 13 2 no 0.123 0 0
1 29 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 32 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QB 61 no 100.0 100.0 0.841 0.841 0.000 6 0 no 0.000 0 0
1 34 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 38 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 LEU QD 55 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.167 0 0
1 40 VAL QG 7 no 100.0 98.7 1.007 1.019 0.013 27 0 no 0.137 0 0
1 42 PHE QB 11 no 100.0 99.8 3.759 3.768 0.008 18 3 no 0.123 0 0
1 43 VAL QG 5 no 100.0 99.9 36.238 36.276 0.039 32 4 no 0.293 0 0
1 46 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 47 ASN QB 18 no 100.0 100.0 2.454 2.455 0.001 14 4 no 0.056 0 0
1 47 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 49 GLN QB 53 no 40.0 89.8 0.154 0.172 0.017 8 2 no 0.369 0 0
1 49 GLN QE 22 no 100.0 97.5 3.399 3.487 0.088 13 2 no 0.452 0 0
1 50 VAL QG 36 no 80.0 94.4 0.041 0.043 0.002 10 0 no 0.170 0 0
1 51 CYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 53 ASN QD 109 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.192 0 0
1 55 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
1 57 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TRP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 60 GLN QE 8 no 100.0 99.3 1.009 1.016 0.007 19 2 no 0.154 0 0
1 60 GLN QG 21 no 100.0 99.5 2.708 2.721 0.013 13 2 no 0.168 0 0
1 61 GLU QB 39 no 100.0 99.4 0.916 0.922 0.006 10 1 no 0.240 0 0
1 61 GLU QG 85 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.253 0 0
1 62 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 64 ASN QD 30 no 100.0 99.4 2.344 2.358 0.014 11 1 no 0.149 0 0
1 65 TYR QB 16 no 100.0 99.4 1.474 1.482 0.008 14 2 no 0.172 0 0
1 66 LEU QB 52 no 100.0 0.0 0.000 0.017 0.017 8 2 no 0.186 0 0
1 67 GLU QB 47 no 100.0 99.8 5.186 5.194 0.008 8 0 no 0.140 0 0
1 67 GLU QG 14 no 100.0 99.9 3.791 3.793 0.002 14 1 no 0.113 0 0
1 68 MET QB 73 no 100.0 99.7 1.423 1.427 0.004 5 1 no 0.182 0 0
1 68 MET QG 27 no 100.0 99.4 2.654 2.670 0.016 12 0 no 0.173 0 0
1 69 SER QB 106 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.122 0 0
2 6 SER QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
2 7 ASP QB 70 no 70.0 51.7 0.011 0.021 0.010 5 0 no 0.251 0 0
2 10 PRO QB 26 no 100.0 99.3 2.838 2.859 0.021 12 0 no 0.212 0 0
2 11 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PHE QB 82 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
2 15 TYR QB 35 no 100.0 100.0 1.567 1.567 0.000 10 0 no 0.039 0 0
2 16 LEU QB 42 no 30.0 68.1 0.009 0.013 0.004 9 4 no 0.134 0 0
2 16 LEU QD 32 no 95.0 99.2 1.967 1.983 0.016 11 4 no 0.193 0 0
2 20 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 PRO QB 34 no 100.0 99.9 2.007 2.009 0.002 10 0 no 0.084 0 0
2 22 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 22 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 22 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
2 24 HIS QB 81 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.197 0 0
2 25 VAL QG 1 no 100.0 99.8 27.011 27.052 0.041 41 7 no 0.197 0 0
2 26 LYS QE 64 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.148 0 0
2 28 TYR QB 20 no 100.0 99.8 2.532 2.537 0.005 13 2 no 0.160 0 0
2 29 PHE QB 69 no 100.0 99.6 1.149 1.153 0.005 5 0 no 0.301 0 0
2 30 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
2 32 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 34 LYS QB 58 no 100.0 100.0 0.916 0.916 0.000 6 0 no 0.000 0 0
2 34 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
2 38 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 38 LEU QD 54 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.199 0 0
2 40 VAL QG 6 no 100.0 98.3 1.013 1.031 0.017 29 2 no 0.172 0 0
2 42 PHE QB 10 no 100.0 99.8 3.518 3.525 0.007 18 3 no 0.122 0 0
2 43 VAL QG 4 no 100.0 99.9 35.258 35.291 0.032 32 4 no 0.295 0 0
2 46 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
2 47 ASN QB 17 no 100.0 99.9 2.405 2.407 0.002 14 4 no 0.075 0 0
2 47 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
2 49 GLN QB 51 no 60.0 95.8 0.251 0.263 0.011 8 2 no 0.274 0 0
2 49 GLN QE 19 no 100.0 98.1 3.373 3.438 0.065 13 2 no 0.477 0 0
2 50 VAL QG 41 no 80.0 99.9 0.055 0.055 0.000 9 0 no 0.034 0 0
2 51 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 53 ASN QB 56 no 95.0 99.5 0.659 0.663 0.003 7 0 no 0.124 0 0
2 53 ASN QD 101 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.293 0 0
2 55 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
2 57 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 TRP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 VAL QG 3 no 100.0 100.0 19.146 19.149 0.003 36 5 no 0.151 0 0
2 60 GLN QE 9 no 100.0 98.9 0.983 0.993 0.010 19 4 no 0.155 0 0
2 60 GLN QG 24 no 100.0 99.7 3.083 3.093 0.010 13 3 no 0.163 0 0
2 61 GLU QB 38 no 100.0 99.4 0.840 0.845 0.005 10 1 no 0.205 0 0
2 61 GLU QG 74 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.269 0 0
2 62 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 ASN QB 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.111 0 0
2 64 ASN QD 29 no 100.0 99.4 2.344 2.357 0.013 11 1 no 0.166 0 0
2 65 TYR QB 15 no 100.0 99.6 1.520 1.526 0.007 14 2 no 0.150 0 0
2 66 LEU QB 50 no 100.0 0.0 0.000 0.019 0.019 8 2 no 0.197 0 0
2 67 GLU QB 44 no 100.0 99.8 5.181 5.191 0.010 8 0 no 0.152 0 0
2 67 GLU QG 13 no 100.0 99.9 3.831 3.834 0.002 14 1 no 0.107 0 0
2 68 MET QB 72 no 100.0 99.7 1.413 1.416 0.004 5 1 no 0.149 0 0
2 68 MET QG 25 no 100.0 99.4 2.553 2.567 0.014 12 0 no 0.197 0 0
2 69 SER QB 98 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
stop_
save_
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