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 |
|
|
580231 |
2mcf   |
19438 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mcf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 8.1
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 9.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 46.263
_Stereo_assign_list.Total_e_high_states 445.921
_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 3 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 TYR QD 17 yes 100.0 97.3 58.489 60.112 1.623 12 8 yes 3.628 2 2
1 3 TYR QE 16 yes 100.0 97.0 51.586 53.192 1.606 12 7 yes 4.321 2 2
1 4 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.073 0 0
1 5 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 10 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QG 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 11 SER QB 30 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0
1 12 PHE QB 120 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
1 12 PHE QD 119 no 100.0 99.9 15.066 15.075 0.010 2 0 no 0.150 0 0
1 12 PHE QE 118 no 100.0 100.0 9.992 9.994 0.002 2 0 no 0.136 0 0
1 13 HIS QB 13 no 93.3 0.0 0.000 2.004 2.004 12 0 yes 2.056 10 23
1 14 ARG QB 117 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.140 0 0
1 15 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PHE QD 52 yes 100.0 99.9 17.106 17.114 0.009 5 0 no 0.154 0 0
1 15 PHE QE 123 yes 100.0 100.0 8.975 8.976 0.001 1 0 no 0.076 0 0
1 16 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QB 115 no 0.0 0.0 0.000 3.213 3.213 2 0 yes 2.792 10 19
1 22 HIS QB 12 no 100.0 36.1 1.158 3.209 2.051 12 0 yes 1.879 14 15
1 23 ILE QG 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 24 CYS QB 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 25 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 26 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 MET QG 112 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 28 VAL QG 29 no 100.0 100.0 2.887 2.887 0.000 9 4 no 0.000 0 0
1 29 ILE QG 111 no 100.0 0.0 0.000 0.088 0.088 2 0 no 0.502 0 1
1 30 GLY QA 4 no 93.3 99.9 0.550 0.550 0.000 18 6 no 0.073 0 0
1 31 ASP QB 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.120 0 0
1 32 ARG QB 81 no 86.7 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0
1 33 SER QB 24 no 93.3 0.0 0.000 0.003 0.003 10 4 no 0.076 0 0
1 34 TYR QB 23 no 100.0 95.1 0.175 0.184 0.009 10 4 no 0.131 0 0
1 34 TYR QD 49 no 93.3 91.9 29.862 32.510 2.648 6 4 yes 2.546 3 4
1 34 TYR QE 39 no 93.3 91.2 13.877 15.223 1.346 7 6 yes 2.225 2 4
1 35 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 41 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 38 no 100.0 99.9 1.788 1.789 0.001 7 0 no 0.071 0 0
1 44 VAL QG 35 no 93.3 100.0 0.197 0.197 0.000 8 3 no 0.000 0 0
1 45 ASP QB 34 no 100.0 95.1 0.389 0.408 0.020 8 2 no 0.029 0 0
1 47 VAL QG 31 no 13.3 100.0 0.267 0.267 0.000 8 1 no 0.000 0 0
1 51 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 PHE QB 21 no 80.0 99.1 0.062 0.062 0.001 10 2 no 0.055 0 0
1 52 PHE QD 22 yes 100.0 100.0 26.969 26.970 0.001 10 3 no 0.048 0 0
1 52 PHE QE 27 yes 100.0 99.9 23.820 23.846 0.026 9 3 no 0.165 0 0
1 53 ASN QB 108 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.089 0 0
1 55 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 VAL QG 10 no 100.0 0.0 0.000 0.534 0.534 13 4 no 0.012 0 0
1 59 LEU QD 15 no 26.7 9.2 0.055 0.601 0.546 12 4 no 0.000 0 0
1 60 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLY QA 14 no 93.3 1.0 0.119 11.613 11.493 12 2 no 0.018 0 0
1 62 GLU QB 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 62 GLU QG 106 no 60.0 97.5 0.176 0.180 0.004 2 0 no 0.177 0 0
1 63 ASP QB 41 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.151 0 0
1 64 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 5 no 93.3 97.5 0.365 0.374 0.009 16 0 no 0.137 0 0
1 66 VAL QG 26 no 20.0 84.0 0.579 0.689 0.110 9 3 yes 1.099 1 2
1 67 LEU QD 33 no 100.0 0.0 0.000 0.084 0.084 8 2 yes 1.120 1 1
1 68 TYR QB 11 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.109 0 0
1 68 TYR QD 48 yes 100.0 100.0 18.278 18.278 0.000 6 4 no 0.049 0 0
1 68 TYR QE 47 yes 100.0 100.0 27.238 27.241 0.003 6 4 no 0.108 0 0
1 71 TYR QB 6 no 0.0 0.0 0.000 0.004 0.004 16 2 no 0.106 0 0
1 71 TYR QD 2 yes 86.7 84.2 40.723 48.341 7.618 19 5 yes 4.053 20 23
1 71 TYR QE 3 yes 86.7 84.1 36.736 43.706 6.970 19 8 yes 3.957 14 18
1 73 LEU QD 1 no 80.0 96.8 0.388 0.401 0.013 34 12 no 0.000 0 0
1 74 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLY QA 51 no 86.7 99.3 0.032 0.033 0.000 5 0 no 0.032 0 0
1 78 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 8 no 100.0 98.1 0.092 0.094 0.002 13 1 no 0.081 0 0
1 82 VAL QG 9 no 13.3 100.0 0.004 0.004 0.000 13 4 no 0.000 0 0
1 83 HIS QB 20 no 100.0 41.2 2.092 5.077 2.985 10 2 no 0.026 0 0
1 84 VAL QG 28 no 60.0 87.4 1.302 1.490 0.188 9 4 no 0.000 0 0
1 86 LEU QD 7 no 93.3 72.0 2.403 3.339 0.936 16 6 yes 1.090 2 2
1 87 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 92 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 CYS QB 75 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 94 PRO QD 74 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0
1 95 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QD 73 no 86.7 93.6 0.041 0.044 0.003 4 0 no 0.081 0 0
1 96 VAL QG 50 no 13.3 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 97 ASP QB 72 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.122 0 0
1 98 GLY QA 32 no 100.0 96.8 0.006 0.007 0.000 8 2 no 0.136 0 0
1 99 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.054 0 0
1 99 ASN QD 99 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.286 0 0
1 100 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 101 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 102 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PHE QD 122 no 100.0 100.0 4.374 4.376 0.002 2 1 no 0.093 0 0
1 106 PHE QE 53 no 66.7 100.0 1.225 1.225 0.000 5 2 no 0.000 0 0
1 107 GLU QB 67 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.135 0 0
1 108 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASP QB 96 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 112 CYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 CYS QB 18 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.063 0 0
1 121 LEU QD 25 no 13.3 98.7 0.022 0.023 0.000 9 3 no 0.067 0 0
1 123 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLY QA 64 no 80.0 95.3 0.164 0.172 0.008 4 0 no 0.159 0 0
1 127 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 128 SER QB 62 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.184 0 0
1 130 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 136 PRO QD 60 no 13.3 57.0 0.012 0.021 0.009 4 0 no 0.145 0 0
1 137 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 138 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 139 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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