NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
369997 |
1bip   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bip
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 10.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.240
_Stereo_assign_list.Total_e_high_states 65.412
_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 CYS QB 77 no 70.0 99.8 0.275 0.276 0.001 1 1 no 0.065 0 0
1 9 GLY QA 23 no 100.0 99.6 0.906 0.910 0.004 6 0 no 0.090 0 0
1 13 PRO QB 22 no 100.0 99.4 0.571 0.575 0.004 6 0 no 0.108 0 0
1 13 PRO QD 41 no 100.0 93.8 0.904 0.964 0.060 4 0 no 0.298 0 0
1 14 HIS QB 12 no 100.0 97.4 2.450 2.514 0.065 8 0 no 0.253 0 0
1 15 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 16 PRO QD 27 no 100.0 99.4 0.877 0.882 0.005 5 0 no 0.118 0 0
1 18 ASP QB 21 no 100.0 99.4 1.735 1.746 0.011 6 0 no 0.350 0 0
1 19 SER QB 67 no 100.0 99.5 0.392 0.394 0.002 2 0 no 0.184 0 0
1 20 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 75 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.275 0 0
1 21 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 TRP QB 7 no 100.0 97.4 3.962 4.067 0.106 10 0 no 0.285 0 0
1 23 TYR QB 65 no 100.0 98.4 0.936 0.951 0.015 2 0 no 0.191 0 0
1 23 TYR QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 24 VAL QG 2 no 100.0 87.3 4.614 5.282 0.669 14 2 yes 0.995 0 22
1 29 CYS QB 20 no 100.0 100.0 1.532 1.532 0.000 6 0 no 0.044 0 0
1 30 GLY QA 40 no 100.0 99.3 0.183 0.184 0.001 4 0 no 0.043 0 0
1 31 VAL QG 39 no 100.0 87.2 1.753 2.011 0.257 4 0 no 0.597 0 9
1 32 GLY QA 14 no 100.0 84.6 0.529 0.625 0.097 8 4 no 0.311 0 0
1 33 PRO QB 38 no 100.0 98.9 0.982 0.993 0.011 4 0 no 0.156 0 0
1 33 PRO QD 4 no 100.0 87.4 0.668 0.764 0.096 12 4 no 0.311 0 0
1 34 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QG 73 no 5.0 100.0 0.053 0.053 0.000 1 0 no 0.000 0 0
1 39 GLU QB 72 no 25.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 39 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 MET QB 44 no 100.0 49.7 0.234 0.471 0.237 3 0 no 0.923 0 6
1 41 LYS QB 43 no 55.0 80.3 0.216 0.269 0.053 3 0 no 0.610 0 3
1 43 ARG QB 70 no 15.0 100.0 0.022 0.022 0.000 1 0 no 0.000 0 0
1 43 ARG QD 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 44 CYS QB 42 no 100.0 97.0 0.855 0.881 0.026 3 0 no 0.210 0 0
1 45 CYS QB 61 no 100.0 95.0 0.086 0.090 0.005 2 0 no 0.110 0 0
1 46 ARG QB 60 no 0.0 0.0 0.000 0.055 0.055 2 0 no 0.219 0 0
1 47 GLN QB 59 no 100.0 100.0 1.044 1.044 0.000 2 0 no 0.065 0 0
1 47 GLN QE 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 47 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 58 no 100.0 99.6 0.910 0.913 0.004 2 0 no 0.157 0 0
1 48 LEU QD 25 no 100.0 0.0 0.000 0.509 0.509 6 4 yes 1.065 4 34
1 52 PRO QB 57 no 100.0 100.0 0.142 0.142 0.000 2 0 no 0.013 0 0
1 55 CYS QB 76 no 50.0 99.7 0.173 0.174 0.001 1 1 no 0.065 0 0
1 64 MET QB 10 no 100.0 99.8 2.608 2.613 0.005 8 0 no 0.082 0 0
1 65 ASP QB 19 no 100.0 96.1 1.748 1.819 0.071 6 0 no 0.297 0 0
1 66 GLY QA 13 no 100.0 100.0 1.788 1.789 0.001 8 2 no 0.096 0 0
1 67 VAL QG 15 no 100.0 96.1 2.312 2.406 0.095 7 1 no 0.932 0 1
1 68 VAL QG 3 no 100.0 91.6 4.282 4.676 0.394 12 0 yes 0.635 0 20
1 71 SER QB 36 no 100.0 99.8 0.195 0.195 0.000 4 0 no 0.028 0 0
1 72 GLY QA 56 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.190 0 0
1 73 GLN QB 35 no 100.0 100.0 1.999 1.999 0.000 4 0 no 0.000 0 0
1 74 HIS QB 9 no 100.0 98.7 2.737 2.772 0.035 8 0 no 0.172 0 0
1 75 GLU QB 69 no 65.0 93.5 0.040 0.043 0.003 1 0 no 0.108 0 0
1 76 GLY QA 34 no 100.0 100.0 2.025 2.025 0.000 4 0 no 0.016 0 0
1 78 LEU QD 68 no 45.0 82.9 0.167 0.202 0.034 1 0 no 0.447 0 0
1 80 GLN QB 55 no 100.0 100.0 1.103 1.103 0.000 2 0 no 0.025 0 0
1 81 ASP QB 18 no 100.0 99.6 1.841 1.849 0.008 6 0 no 0.099 0 0
1 82 LEU QD 1 no 80.0 60.3 0.801 1.329 0.528 14 0 yes 1.356 5 8
1 83 PRO QB 33 no 100.0 100.0 0.289 0.289 0.000 4 0 no 0.000 0 0
1 83 PRO QD 32 no 100.0 100.0 0.184 0.184 0.000 4 0 no 0.009 0 0
1 84 GLY QA 31 no 100.0 93.9 0.253 0.269 0.017 4 0 no 0.224 0 0
1 86 PRO QB 54 no 100.0 95.1 1.297 1.363 0.066 2 0 no 0.281 0 0
1 86 PRO QD 17 no 100.0 11.9 0.370 3.096 2.726 6 0 yes 1.743 20 20
1 87 ARG QB 16 no 100.0 99.3 1.786 1.800 0.013 6 0 no 0.153 0 0
1 87 ARG QD 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 89 VAL QG 6 no 100.0 85.3 0.853 1.000 0.147 10 0 no 0.733 0 4
1 90 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 91 ARG QB 51 no 100.0 99.8 0.346 0.347 0.001 2 0 no 0.063 0 0
1 93 PHE QB 28 no 55.0 9.0 0.058 0.642 0.584 5 2 yes 1.067 6 28
1 95 PRO QD 30 no 100.0 97.8 0.095 0.097 0.002 4 0 no 0.091 0 0
1 98 VAL QG 5 no 90.0 68.8 0.338 0.491 0.153 11 0 no 0.787 0 3
1 103 CYS QB 24 no 0.0 0.0 0.000 0.504 0.504 6 4 yes 1.040 2 16
1 104 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 HIS QB 49 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.124 0 0
1 110 GLY QA 48 no 100.0 99.3 0.176 0.178 0.001 2 0 no 0.104 0 0
1 111 GLY QA 47 no 100.0 99.6 0.054 0.054 0.000 2 0 no 0.067 0 0
1 112 PRO QB 26 no 85.0 78.4 0.012 0.015 0.003 5 0 no 0.203 0 0
1 114 CYS QB 46 no 0.0 0.0 0.000 0.048 0.048 2 0 no 0.368 0 0
1 117 LEU QD 8 no 85.0 40.4 0.323 0.799 0.477 8 0 yes 1.052 1 14
1 118 LEU QB 45 no 100.0 100.0 0.070 0.070 0.000 2 0 no 0.271 0 0
stop_
save_
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