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 |
|
|
648280 |
6rc7   |
34392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6rc7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 25.3
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 16.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.214
_Stereo_assign_list.Total_e_high_states 67.928
_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 LEU QD 7 no 80.0 94.0 2.679 2.851 0.171 8 2 no 0.921 0 4
1 3 CYS QB 34 no 100.0 99.4 1.292 1.300 0.007 5 1 no 0.103 0 0
1 4 ASN QB 9 no 100.0 84.6 2.070 2.447 0.377 8 5 no 0.084 0 0
1 4 ASN QD 40 yes 100.0 99.4 0.406 0.409 0.003 5 4 no 0.074 0 0
1 5 LYS QB 12 no 100.0 97.7 1.146 1.174 0.028 7 0 no 0.167 0 0
1 5 LYS QD 83 yes 85.0 81.2 0.987 1.216 0.229 1 0 yes 1.300 3 3
1 5 LYS QG 62 no 100.0 99.1 1.390 1.403 0.013 3 0 no 0.148 0 0
1 6 LEU QB 49 no 100.0 94.2 0.287 0.304 0.018 4 0 no 0.173 0 0
1 6 LEU QD 32 no 85.0 0.2 0.000 0.057 0.057 5 0 no 0.671 0 3
1 7 ILE QG 48 no 100.0 99.8 0.635 0.636 0.001 4 0 no 0.149 0 0
1 8 PRO QB 75 no 45.0 24.3 0.186 0.766 0.579 2 2 yes 0.525 0 10
1 8 PRO QD 74 no 45.0 18.7 0.134 0.713 0.579 2 2 yes 1.077 10 10
1 9 LEU QB 61 no 100.0 98.8 0.696 0.704 0.009 3 0 no 0.082 0 0
1 9 LEU QD 60 no 80.0 80.8 0.224 0.278 0.053 3 0 no 0.527 0 3
1 11 TYR QB 6 no 100.0 99.9 1.815 1.817 0.002 8 0 no 0.049 0 0
1 12 LYS QE 73 no 65.0 25.1 0.394 1.573 1.179 2 1 yes 1.604 7 9
1 12 LYS QG 72 no 45.0 8.6 0.038 0.445 0.406 2 1 yes 1.117 2 11
1 14 CYS QB 15 no 100.0 100.0 1.073 1.073 0.000 7 2 no 0.044 0 0
1 15 PRO QB 50 no 100.0 98.2 0.367 0.374 0.007 4 1 no 0.074 0 0
1 15 PRO QD 26 yes 100.0 97.7 0.267 0.273 0.006 6 3 no 0.074 0 0
1 15 PRO QG 53 no 100.0 98.0 1.394 1.422 0.028 4 2 no 0.172 0 0
1 17 GLY QA 82 no 100.0 100.0 0.190 0.190 0.000 1 0 no 0.000 0 0
1 18 LYS QB 21 yes 100.0 99.3 1.920 1.934 0.014 6 1 no 0.167 0 0
1 18 LYS QG 33 no 95.0 99.0 0.441 0.445 0.004 5 1 no 0.298 0 0
1 19 ASN QB 24 yes 100.0 73.3 1.215 1.657 0.442 6 2 no 0.070 0 0
1 19 ASN QD 65 yes 100.0 100.0 0.441 0.441 0.000 3 2 no 0.000 0 0
1 20 LEU QB 59 yes 100.0 100.0 1.117 1.117 0.000 3 0 no 0.000 0 0
1 20 LEU QD 31 no 100.0 100.0 1.012 1.012 0.000 5 0 no 0.000 0 0
1 21 CYS QB 47 no 100.0 99.7 1.081 1.085 0.003 4 0 no 0.121 0 0
1 22 TYR QB 5 yes 100.0 99.3 2.385 2.403 0.018 8 0 no 0.174 0 0
1 23 LYS QB 71 no 100.0 100.0 0.929 0.929 0.000 2 0 no 0.033 0 0
1 23 LYS QD 81 no 70.0 32.7 0.284 0.869 0.584 1 0 yes 1.761 4 5
1 23 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 MET QB 69 yes 100.0 100.0 0.263 0.263 0.000 2 0 no 0.000 0 0
1 24 MET QG 4 no 95.0 72.1 0.295 0.410 0.114 8 0 yes 1.112 2 2
1 25 PHE QB 20 no 100.0 100.0 1.169 1.169 0.000 6 0 no 0.000 0 0
1 26 MET QB 3 no 100.0 99.9 1.619 1.620 0.001 8 0 no 0.081 0 0
1 26 MET QG 68 no 55.0 92.4 0.096 0.104 0.008 2 0 no 0.335 0 0
1 28 SER QB 46 no 35.0 12.9 0.030 0.230 0.201 4 0 no 0.603 0 13
1 29 ASN QB 25 no 25.0 19.5 0.080 0.411 0.330 6 3 yes 0.802 0 22
1 29 ASN QD 27 no 100.0 98.4 0.100 0.101 0.002 6 5 no 0.014 0 0
1 30 LYS QB 11 no 70.0 91.6 0.993 1.084 0.091 7 0 no 0.483 0 0
1 30 LYS QG 80 yes 95.0 94.3 0.304 0.323 0.018 1 0 no 0.604 0 1
1 32 VAL QG 37 no 70.0 100.0 0.049 0.049 0.000 5 2 no 0.000 0 0
1 33 PRO QB 36 yes 100.0 100.0 0.781 0.781 0.000 5 2 no 0.015 0 0
1 33 PRO QD 52 no 100.0 100.0 0.715 0.715 0.000 4 2 no 0.015 0 0
1 34 VAL QG 19 no 90.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 35 LYS QB 45 no 100.0 100.0 1.801 1.802 0.001 4 0 no 0.092 0 0
1 35 LYS QG 79 no 45.0 36.9 0.074 0.201 0.127 1 0 no 0.963 0 6
1 36 ARG QB 23 no 65.0 23.2 0.317 1.366 1.049 6 2 yes 1.680 11 18
1 36 ARG QD 51 no 50.0 11.3 0.109 0.967 0.857 4 2 yes 0.884 0 10
1 37 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 CYS QB 44 yes 100.0 100.0 1.611 1.611 0.000 4 0 no 0.051 0 0
1 39 ILE QG 2 no 100.0 99.9 3.286 3.288 0.003 8 0 no 0.108 0 0
1 40 ASP QB 67 no 85.0 79.5 0.054 0.067 0.014 2 0 no 0.415 0 0
1 42 CYS QB 43 no 100.0 99.7 0.271 0.272 0.001 4 0 no 0.055 0 0
1 43 PRO QB 63 no 100.0 99.8 0.176 0.176 0.000 3 1 no 0.027 0 0
1 43 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 43 PRO QG 38 no 95.0 97.7 0.002 0.003 0.000 5 3 no 0.226 0 0
1 44 LYS QB 78 no 20.0 50.4 0.042 0.082 0.041 1 0 no 0.573 0 2
1 45 ASN QB 16 yes 85.0 62.6 2.264 3.619 1.354 7 4 yes 1.288 5 8
1 45 ASN QD 39 yes 100.0 93.7 0.918 0.980 0.062 5 4 no 0.000 0 0
1 46 SER QB 18 no 95.0 90.0 0.792 0.880 0.088 6 0 no 0.928 0 2
1 47 LEU QB 57 no 55.0 55.4 0.116 0.209 0.093 3 0 yes 0.648 0 11
1 47 LEU QD 56 no 50.0 76.3 0.139 0.183 0.043 3 0 no 0.567 0 2
1 48 LEU QB 55 yes 80.0 95.2 0.532 0.559 0.027 3 0 no 0.446 0 0
1 48 LEU QD 30 no 85.0 84.9 0.011 0.013 0.002 5 0 no 0.306 0 0
1 49 VAL QG 1 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.206 0 0
1 50 LYS QD 77 no 45.0 27.6 0.096 0.347 0.251 1 0 yes 1.237 1 6
1 50 LYS QG 76 no 55.0 40.9 0.022 0.054 0.032 1 0 no 0.429 0 0
1 51 TYR QB 29 yes 100.0 99.5 0.914 0.918 0.004 5 0 no 0.107 0 0
1 52 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 53 CYS QB 66 no 50.0 24.9 0.133 0.534 0.401 2 0 yes 0.914 0 10
1 54 CYS QB 42 yes 100.0 100.0 0.792 0.792 0.000 4 0 no 0.036 0 0
1 55 ASN QB 8 yes 100.0 76.5 0.536 0.701 0.165 8 4 no 0.100 0 0
1 55 ASN QD 54 yes 100.0 100.0 0.163 0.163 0.000 4 4 no 0.000 0 0
1 57 ASP QB 28 no 65.0 54.3 0.552 1.018 0.466 5 0 no 0.874 0 14
1 58 ARG QB 13 no 100.0 100.0 0.684 0.684 0.000 7 1 no 0.021 0 0
1 58 ARG QD 22 no 100.0 100.0 0.633 0.633 0.000 6 2 no 0.025 0 0
1 58 ARG QG 14 yes 100.0 99.6 0.619 0.621 0.002 7 2 no 0.088 0 0
1 59 CYS QB 41 no 100.0 99.6 0.573 0.575 0.002 4 0 no 0.106 0 0
1 60 ASN QB 35 yes 100.0 100.0 0.976 0.976 0.000 5 2 no 0.000 0 0
1 60 ASN QD 17 no 100.0 82.2 2.502 3.045 0.543 7 5 no 0.021 0 0
stop_
save_
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