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 |
|
|
439361 |
2k6b   |
15864 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.138
_Stereo_assign_list.Total_e_high_states 109.891
_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 2 SER QB 41 no 20.0 99.8 0.052 0.052 0.000 10 0 no 0.039 0 0
1 4 ASP QB 59 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.094 0 0
1 7 LEU QB 44 no 100.0 100.0 0.091 0.091 0.000 10 2 no 0.000 0 0
1 7 LEU QD 87 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 10 LEU QB 80 no 80.0 99.3 0.063 0.064 0.000 5 0 no 0.050 0 0
1 10 LEU QD 79 no 75.0 99.9 0.988 0.989 0.001 5 0 no 0.059 0 0
1 11 ARG QB 56 no 100.0 97.9 0.104 0.106 0.002 8 0 no 0.147 0 0
1 12 ARG QB 69 no 90.0 99.9 1.478 1.479 0.002 6 0 no 0.129 0 0
1 12 ARG QD 85 no 65.0 99.9 1.106 1.107 0.001 4 0 no 0.076 0 0
1 13 GLN QG 68 no 90.0 99.5 0.042 0.043 0.000 6 0 no 0.058 0 0
1 15 LEU QB 43 no 75.0 97.4 0.189 0.194 0.005 10 2 no 0.125 0 0
1 15 LEU QD 71 no 50.0 95.5 0.018 0.019 0.001 6 2 no 0.071 0 0
1 17 GLU QG 58 no 90.0 98.6 0.359 0.365 0.005 7 0 no 0.124 0 0
1 18 LEU QB 55 no 80.0 97.5 0.077 0.079 0.002 8 0 no 0.134 0 0
1 18 LEU QD 67 no 85.0 99.3 0.466 0.469 0.003 6 0 no 0.140 0 0
1 19 GLN QG 78 no 60.0 98.5 0.147 0.150 0.002 5 0 no 0.092 0 0
1 21 LYS QB 57 no 50.0 93.4 0.037 0.039 0.003 8 1 no 0.135 0 0
1 21 LYS QG 81 no 40.0 99.4 0.119 0.120 0.001 5 1 no 0.103 0 0
1 22 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 ASP QB 27 no 70.0 100.0 0.241 0.241 0.000 14 5 no 0.036 0 0
1 25 PRO QB 51 no 55.0 100.0 0.012 0.012 0.000 9 3 no 0.000 0 0
1 25 PRO QD 15 no 40.0 100.0 0.049 0.049 0.000 19 8 no 0.000 0 0
1 34 LYS QG 40 no 100.0 99.9 3.103 3.106 0.003 10 0 no 0.115 0 0
1 35 HIS QB 48 no 100.0 99.9 0.478 0.478 0.000 9 0 no 0.054 0 0
1 37 GLU QG 77 no 100.0 99.6 0.724 0.727 0.003 5 0 no 0.131 0 0
1 42 ASN QB 32 no 100.0 99.6 0.766 0.769 0.003 12 3 no 0.099 0 0
1 42 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 SER QB 84 no 100.0 96.8 0.033 0.034 0.001 4 0 no 0.059 0 0
1 44 ILE QG 8 no 100.0 99.0 0.314 0.317 0.003 23 1 no 0.105 0 0
1 45 LEU QB 24 no 90.0 88.1 0.011 0.013 0.002 15 4 no 0.122 0 0
1 45 LEU QD 1 no 100.0 100.0 6.207 6.208 0.001 35 17 no 0.074 0 0
1 47 GLN QG 33 no 75.0 99.7 0.162 0.163 0.001 11 0 no 0.059 0 0
1 49 LEU QB 13 no 100.0 99.8 2.592 2.597 0.005 20 8 no 0.113 0 0
1 49 LEU QD 11 no 100.0 99.8 1.798 1.802 0.003 22 5 no 0.135 0 0
1 50 ASP QB 26 no 100.0 100.0 0.734 0.734 0.000 14 0 no 0.030 0 0
1 51 GLN QB 76 no 80.0 99.4 0.178 0.179 0.001 5 0 no 0.078 0 0
1 52 SER QB 50 no 100.0 99.9 1.318 1.320 0.001 9 3 no 0.068 0 0
1 54 ARG QB 61 no 95.0 95.3 0.044 0.046 0.002 7 1 no 0.100 0 0
1 54 ARG QD 38 no 100.0 99.1 0.522 0.527 0.005 11 4 no 0.135 0 0
1 54 ARG QG 86 no 95.0 99.6 0.290 0.291 0.001 4 1 no 0.080 0 0
1 56 ARG QD 66 no 20.0 82.5 0.016 0.019 0.003 6 0 no 0.117 0 0
1 56 ARG QG 62 no 100.0 99.8 1.021 1.023 0.002 7 2 no 0.089 0 0
1 57 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 57 LEU QD 19 no 100.0 100.0 5.878 5.879 0.001 18 8 no 0.099 0 0
1 58 SER QB 65 no 45.0 97.1 0.088 0.091 0.003 6 0 no 0.085 0 0
1 59 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.003 0 0
1 59 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 LEU QB 46 no 40.0 97.9 0.188 0.192 0.004 10 3 no 0.099 0 0
1 60 LEU QD 34 no 100.0 100.0 5.201 5.201 0.000 11 1 no 0.043 0 0
1 62 LEU QB 21 no 95.0 99.4 0.776 0.780 0.005 17 6 no 0.118 0 0
1 62 LEU QD 63 no 10.0 96.7 0.001 0.001 0.000 7 3 no 0.020 0 0
1 63 VAL QG 6 no 100.0 100.0 2.573 2.573 0.001 24 4 no 0.071 0 0
1 64 LYS QB 28 no 40.0 99.9 1.035 1.036 0.001 13 3 no 0.055 0 0
1 65 PRO QB 35 no 20.0 99.9 0.013 0.013 0.000 11 2 no 0.012 0 0
1 65 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 21 4 no 0.000 0 0
1 66 GLU QG 83 no 35.0 99.9 0.564 0.565 0.000 4 0 no 0.050 0 0
1 67 LYS QB 37 no 100.0 99.9 2.681 2.684 0.002 11 4 no 0.101 0 0
1 67 LYS QE 36 no 65.0 99.6 0.313 0.314 0.001 11 4 no 0.092 0 0
1 71 VAL QG 3 no 100.0 100.0 5.014 5.014 0.000 34 8 no 0.000 0 0
1 72 GLU QB 14 no 100.0 100.0 5.281 5.283 0.002 20 9 no 0.087 0 0
1 72 GLU QG 5 no 100.0 100.0 1.696 1.696 0.000 28 12 no 0.023 0 0
1 73 ASN QB 23 no 100.0 100.0 0.430 0.430 0.000 15 2 no 0.014 0 0
1 73 ASN QD 75 no 100.0 99.7 1.479 1.485 0.005 5 0 no 0.080 0 0
1 74 TYR QB 2 no 100.0 0.0 0.000 0.000 0.000 34 6 no 0.006 0 0
1 75 LEU QB 18 no 100.0 99.9 2.522 2.524 0.002 18 7 no 0.077 0 0
1 75 LEU QD 7 no 90.0 99.9 0.592 0.593 0.001 24 9 no 0.067 0 0
1 78 MET QB 74 no 100.0 99.7 0.399 0.400 0.001 5 0 no 0.102 0 0
1 80 ARG QB 20 no 80.0 99.9 1.255 1.256 0.001 17 0 no 0.062 0 0
1 81 TYR QB 17 no 5.0 100.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 84 LEU QD 9 no 100.0 100.0 8.119 8.123 0.004 23 3 no 0.101 0 0
1 85 SER QB 60 no 85.0 99.7 0.504 0.506 0.001 7 1 no 0.101 0 0
1 86 GLU QB 42 no 95.0 95.3 0.113 0.119 0.006 10 1 no 0.145 0 0
1 87 LYS QB 53 no 70.0 99.1 0.471 0.475 0.004 8 0 no 0.105 0 0
1 88 VAL QG 39 no 100.0 100.0 6.324 6.324 0.000 10 0 no 0.056 0 0
1 89 SER QB 47 no 75.0 100.0 0.039 0.039 0.000 9 0 no 0.000 0 0
1 90 GLU QB 45 no 95.0 99.8 0.673 0.674 0.001 10 3 no 0.068 0 0
1 90 GLU QG 29 no 95.0 99.9 1.152 1.153 0.001 13 5 no 0.073 0 0
1 93 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 93 LEU QD 10 no 100.0 100.0 6.208 6.208 0.000 22 4 no 0.012 0 0
1 94 ILE QG 16 no 90.0 99.9 1.209 1.210 0.001 18 0 no 0.106 0 0
1 96 ILE QG 25 no 100.0 99.8 0.202 0.203 0.000 14 0 no 0.063 0 0
1 97 LEU QD 22 no 100.0 100.0 13.388 13.390 0.002 16 2 no 0.083 0 0
1 99 LYS QD 73 no 85.0 98.8 0.243 0.246 0.003 5 0 no 0.182 0 0
1 99 LYS QG 70 no 40.0 100.0 0.050 0.050 0.000 6 1 no 0.015 0 0
1 100 VAL QG 4 no 100.0 99.9 6.507 6.511 0.004 33 7 no 0.178 0 0
1 101 SER QB 82 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 103 GLN QG 64 no 60.0 98.6 0.293 0.297 0.004 6 0 no 0.152 0 0
1 105 GLU QB 52 no 60.0 99.5 0.303 0.304 0.001 8 0 no 0.083 0 0
1 106 LYS QG 89 no 30.0 93.0 0.025 0.027 0.002 3 0 no 0.148 0 0
1 110 VAL QG 30 no 25.0 31.8 0.000 0.001 0.000 12 0 no 0.048 0 0
1 111 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 113 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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