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 |
|
|
557595 |
2lyp   |
17895 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.304
_Stereo_assign_list.Total_e_high_states 99.095
_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 4 ASN QD 41 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.229 0 0
1 5 ASN QB 16 no 100.0 99.3 0.351 0.354 0.003 6 3 no 0.115 0 0
1 5 ASN QD 29 no 15.0 98.0 0.073 0.074 0.001 3 0 no 0.153 0 0
1 6 LEU QD 4 no 70.0 97.7 1.905 1.949 0.044 18 10 no 0.321 0 0
1 7 LYS QG 57 no 65.0 98.3 0.388 0.395 0.007 1 0 no 0.241 0 0
1 8 LEU QD 10 no 100.0 99.8 3.176 3.184 0.008 10 6 no 0.208 0 0
1 9 ILE QG 28 no 35.0 85.9 0.038 0.044 0.006 3 0 no 0.229 0 0
1 10 ARG QB 13 no 100.0 99.2 1.853 1.868 0.014 8 7 no 0.247 0 0
1 10 ARG QD 18 no 75.0 93.2 0.238 0.256 0.017 5 3 no 0.321 0 0
1 10 ARG QG 12 no 25.0 85.8 0.031 0.037 0.005 8 5 no 0.200 0 0
1 11 GLU QG 47 no 5.0 98.5 0.046 0.046 0.001 2 2 no 0.118 0 0
1 12 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LYS QE 55 no 65.0 99.7 0.447 0.448 0.001 1 0 no 0.100 0 0
1 12 LYS QG 54 no 10.0 85.9 0.004 0.004 0.001 1 0 no 0.096 0 0
1 13 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 13 LYS QD 63 no 20.0 96.2 0.039 0.040 0.002 1 1 no 0.111 0 0
1 13 LYS QE 22 no 100.0 99.2 1.280 1.290 0.010 4 3 no 0.204 0 0
1 13 LYS QG 17 no 100.0 97.4 2.480 2.546 0.066 5 2 no 0.437 0 0
1 15 ILE QG 34 no 30.0 98.3 0.247 0.251 0.004 3 3 no 0.259 0 0
1 17 GLN QB 31 no 100.0 99.8 0.506 0.507 0.001 3 1 no 0.104 0 0
1 17 GLN QE 30 no 35.0 99.1 0.173 0.174 0.002 3 1 no 0.106 0 0
1 19 GLU QB 43 no 100.0 100.0 1.403 1.403 0.000 2 1 no 0.023 0 0
1 19 GLU QG 21 no 100.0 100.0 0.007 0.007 0.000 4 2 no 0.182 0 0
1 20 LEU QD 5 no 100.0 99.6 14.381 14.437 0.057 16 11 no 0.332 0 0
1 23 LEU QD 8 no 100.0 71.9 6.034 8.395 2.361 12 6 no 0.182 0 0
1 24 LEU QD 2 no 100.0 99.0 4.776 4.823 0.047 21 5 no 0.285 0 0
1 26 VAL QG 7 no 100.0 100.0 14.707 14.709 0.002 13 1 no 0.112 0 0
1 28 ARG QB 42 no 100.0 97.8 1.698 1.737 0.039 2 1 no 0.332 0 0
1 28 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 38 no 15.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 29 GLN QB 53 no 85.0 99.6 0.079 0.079 0.000 1 0 no 0.057 0 0
1 31 ILE QG 9 no 100.0 99.2 1.534 1.546 0.012 10 5 no 0.183 0 0
1 35 GLU QB 62 no 80.0 99.6 0.531 0.533 0.002 1 1 no 0.208 0 0
1 35 GLU QG 52 no 65.0 99.8 0.208 0.209 0.000 1 0 no 0.091 0 0
1 38 LYS QB 51 no 70.0 100.0 0.125 0.125 0.000 1 0 no 0.000 0 0
1 38 LYS QG 50 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.013 0 0
1 39 TYR QD 37 no 70.0 91.8 2.840 3.093 0.253 2 0 yes 1.380 2 5
1 39 TYR QE 49 no 60.0 66.5 1.260 1.895 0.636 1 0 yes 2.274 4 4
1 40 ASN QB 20 no 60.0 93.7 0.162 0.173 0.011 4 0 no 0.350 0 0
1 40 ASN QD 27 no 15.0 98.3 0.096 0.097 0.002 3 0 no 0.122 0 0
1 41 PRO QB 14 no 100.0 99.7 0.612 0.614 0.002 6 0 no 0.148 0 0
1 41 PRO QD 26 no 75.0 99.4 0.314 0.316 0.002 3 0 no 0.195 0 0
1 41 PRO QG 15 no 70.0 99.6 0.160 0.160 0.001 6 1 no 0.115 0 0
1 43 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 GLN QG 61 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 LEU QD 6 no 100.0 100.0 4.231 4.233 0.001 15 8 no 0.066 0 0
1 47 LEU QD 11 no 100.0 100.0 2.217 2.217 0.000 9 4 no 0.067 0 0
1 48 LYS QB 60 no 15.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 48 LYS QD 33 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.066 0 0
1 48 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 ILE QG 59 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.132 0 0
1 52 TYR QD 58 yes 100.0 100.0 0.170 0.170 0.000 1 1 no 0.000 0 0
1 52 TYR QE 44 yes 100.0 100.0 2.180 2.180 0.000 2 2 no 0.057 0 0
1 53 LEU QD 1 no 100.0 99.1 4.089 4.128 0.039 22 11 no 0.282 0 0
1 57 LEU QD 3 no 100.0 37.4 3.644 9.734 6.090 19 3 yes 2.746 1 2
1 59 ASP QB 25 no 85.0 1.6 0.000 0.003 0.003 3 0 no 0.114 0 0
1 61 PHE QD 32 yes 95.0 94.0 6.293 6.696 0.403 3 2 no 0.575 0 2
1 61 PHE QE 36 yes 95.0 73.0 0.275 0.376 0.102 2 0 yes 1.422 1 1
1 62 GLN QE 35 no 20.0 32.2 0.004 0.013 0.009 2 0 no 0.404 0 0
1 62 GLN QG 19 no 40.0 93.9 0.127 0.135 0.008 4 0 no 0.391 0 0
1 64 GLN QB 24 no 75.0 98.5 1.081 1.097 0.017 3 0 no 0.307 0 0
1 64 GLN QE 23 no 5.0 15.2 0.000 0.001 0.001 3 0 no 0.114 0 0
1 64 GLN QG 48 no 40.0 98.6 0.253 0.257 0.004 1 0 no 0.220 0 0
stop_
save_
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